From 0ebd122b0a816c2ba1397bd63978043a38acd172 Mon Sep 17 00:00:00 2001 From: Henry Weller Date: Sat, 8 Aug 2015 14:30:06 +0100 Subject: [PATCH 01/70] polyMeshFromShapeMesh: Set patch-face to corresponding cell-face Resolves bug-report http://www.openfoam.org/mantisbt/view.php?id=1818 --- src/OpenFOAM/meshes/polyMesh/polyMeshFromShapeMesh.C | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/src/OpenFOAM/meshes/polyMesh/polyMeshFromShapeMesh.C b/src/OpenFOAM/meshes/polyMesh/polyMeshFromShapeMesh.C index 9a3e69faf5..62c1877fc1 100644 --- a/src/OpenFOAM/meshes/polyMesh/polyMeshFromShapeMesh.C +++ b/src/OpenFOAM/meshes/polyMesh/polyMeshFromShapeMesh.C @@ -328,9 +328,7 @@ void Foam::polyMesh::setTopology const label cellInside = curPatchFaceCells[faceI]; - faces_[nFaces] = curFace; - - // get faces of the cell inside + // Get faces of the cell inside const faceList& facesOfCellInside = cellsFaceShapes[cellInside]; bool found = false; @@ -366,6 +364,9 @@ void Foam::polyMesh::setTopology found = true; + // Set the patch face to corresponding cell-face + faces_[nFaces] = facesOfCellInside[cellFaceI]; + cells[cellInside][cellFaceI] = nFaces; break; From a1b528af61b0937044ae87510af7eb04685cc331 Mon Sep 17 00:00:00 2001 From: Chris Greenshields Date: Sat, 8 Aug 2015 17:50:38 +0100 Subject: [PATCH 02/70] Corrected names of compounds in thermoData to use upper/lower case in accordance with standard symbols for chemical elements. For example, Cl for Chlorine (not CL), Ar for Argon (not AL), Al, Ne, Si, Pb, etc --- etc/thermoData/thermoData | 492 +++++++++++++++++++------------------- 1 file changed, 246 insertions(+), 246 deletions(-) diff --git a/etc/thermoData/thermoData b/etc/thermoData/thermoData index 057c9557fc..dddc4e85f7 100644 --- a/etc/thermoData/thermoData +++ b/etc/thermoData/thermoData @@ -152,7 +152,7 @@ Pb- lowCpCoeffs ( 2.5 0 0 0 0 17762.3 8.23513 ); } } -GeCL4 +GeCl4 { specie { @@ -536,7 +536,7 @@ F2O-__FOF- lowCpCoeffs ( 4.64786 0.0100535 -1.79176e-05 1.47983e-08 -4.6499e-12 -25825.4 3.76539 ); } } -CCL +CCl { specie { @@ -552,7 +552,7 @@ CCL lowCpCoeffs ( 3.76699 -0.00149298 9.61147e-06 -1.27138e-08 5.2737e-12 50911.8 5.66471 ); } } -ALCL+ +AlCl+ { specie { @@ -584,7 +584,7 @@ C20H36O2_EtLinolea lowCpCoeffs ( -1.31454 0.212235 -8.58818e-05 -3.39348e-08 2.87278e-11 -71080.7 58.9753 ); } } -CL2O__Cl-O-Cl +Cl2O__Cl-O-Cl { specie { @@ -616,7 +616,7 @@ C6H8O_3,4DiMeFuran lowCpCoeffs ( 2.41515 0.0320931 4.3306e-05 -8.36935e-08 3.70127e-11 -14574.6 14.9425 ); } } -NH4CLO4(II) +NH4ClO4(II) { specie { @@ -904,7 +904,7 @@ C60 lowCpCoeffs ( -33.5791 0.428444 -0.000317123 4.75463e-08 2.76777e-11 304651 148.329 ); } } -HCL +HCl { specie { @@ -1000,7 +1000,7 @@ HNO2_equil__ATcT lowCpCoeffs ( 3.21416 0.00812778 1.65999e-06 -9.52815e-09 4.87131e-12 -10783.1 9.822 ); } } -FeCL3(L) +FeCl3(L) { specie { @@ -1016,7 +1016,7 @@ FeCL3(L) lowCpCoeffs ( 16.1029 0 0 0 0 -48492 -67.1135 ); } } -C3H2BR2__1,3_Dib +C3H2Br2__1,3_Dib { specie { @@ -1048,7 +1048,7 @@ C4H8N8O8_HMX lowCpCoeffs ( 8.14013 0.0833154 2.72628e-05 -9.98161e-08 4.69226e-11 16398.6 -3.22779 ); } } -SnCL4 +SnCl4 { specie { @@ -1112,7 +1112,7 @@ PS lowCpCoeffs ( 3.4687 0.00449701 -8.42505e-06 7.47111e-09 -2.51772e-12 18049.7 7.36114 ); } } -BCL3 +BCl3 { specie { @@ -1416,7 +1416,7 @@ C2H4O2_HG(O)OCH3 lowCpCoeffs ( 5.96757 -0.00938085 7.07648e-05 -8.29932e-08 3.13523e-11 -44871 0.750341 ); } } -B3O3CL3 +B3O3Cl3 { specie { @@ -1432,7 +1432,7 @@ B3O3CL3 lowCpCoeffs ( 3.59422 0.0505755 -4.66182e-05 1.48922e-08 5.70497e-13 -199700 12.0898 ); } } -C3CL4_PerClAllene +C3Cl4_PerClAllene { specie { @@ -1448,7 +1448,7 @@ C3CL4_PerClAllene lowCpCoeffs ( 2.89989 0.0562603 -9.46435e-05 7.87159e-08 -2.55213e-11 13576.3 15.0009 ); } } -AL2O3(L) +Al2O3(L) { specie { @@ -1592,7 +1592,7 @@ C2Cl3F3_FC-113A lowCpCoeffs ( 2.5428 0.0608765 -8.62331e-05 6.07755e-08 -1.7269e-11 -94117.6 15.9691 ); } } -C12H9CL +C12H9Cl { specie { @@ -1672,7 +1672,7 @@ C8H7_C6H4CH=CH2 lowCpCoeffs ( 1.17831 0.0340766 5.85066e-05 -1.10953e-07 4.95223e-11 46141.5 23.6053 ); } } -MgCLF +MgClF { specie { @@ -1992,7 +1992,7 @@ C4H6__1,2-butadi lowCpCoeffs ( 2.90828 0.0179025 2.61487e-05 -4.81599e-08 2.11296e-11 17592.9 12.3118 ); } } -CuCL +CuCl { specie { @@ -2024,7 +2024,7 @@ SO- lowCpCoeffs ( 3.65351 0.00228026 -2.55566e-06 1.37405e-09 -2.7867e-13 -13915.6 5.50813 ); } } -PbCL2 +PbCl2 { specie { @@ -2168,7 +2168,7 @@ SB(CH3)2 lowCpCoeffs ( 4.74742 0.012719 1.70266e-05 -2.86489e-08 1.20242e-11 15230.4 7.86383 ); } } -BF2CL +BF2Cl { specie { @@ -2248,7 +2248,7 @@ C4H6O2_Crotonic_ac lowCpCoeffs ( 3.40323 0.0269846 2.63698e-05 -5.87467e-08 2.69692e-11 -46024.4 13.1928 ); } } -BOCL +BOCl { specie { @@ -2392,7 +2392,7 @@ C5H11,pentyl lowCpCoeffs ( 7.17405 0.00380923 0.00010438 -1.39635e-07 5.60398e-11 2528.72 -1.18869 ); } } -ALBr2 +AlBr2 { specie { @@ -2472,7 +2472,7 @@ HS2__RRHO lowCpCoeffs ( 2.96324 0.00855502 -1.00388e-05 6.25269e-09 -1.52826e-12 51449.8 11.58 ); } } -AL +Al { specie { @@ -2680,7 +2680,7 @@ PH2- lowCpCoeffs ( 3.95759 -0.000728834 5.13055e-06 -3.73172e-09 8.41295e-13 -2300.28 2.15723 ); } } -C12H5O3CL4_DOH2 +C12H5O3Cl4_DOH2 { specie { @@ -2728,7 +2728,7 @@ C22H44O2_Behenic lowCpCoeffs ( 25.149 -0.0104152 0.000584232 -7.54109e-07 2.97753e-10 -112513 -54.9776 ); } } -AL2 +Al2 { specie { @@ -3064,7 +3064,7 @@ HCNO+_Fulminic_cat lowCpCoeffs ( 1.1113 0.0257273 -3.99372e-05 3.18403e-08 -9.91911e-12 145418 15.4371 ); } } -CH3CL +CH3Cl { specie { @@ -3224,7 +3224,7 @@ C8H18(L)_isooctane lowCpCoeffs ( 17.5199 0.0157484 7.35947e-05 -6.10398e-10 4.70619e-13 -37742.3 -68.3211 ); } } -CBrCL2F___11B1 +CBrCl2F___11B1 { specie { @@ -3464,7 +3464,7 @@ Si+ lowCpCoeffs ( 4.23261 -0.00743109 1.31426e-05 -1.07436e-08 3.34175e-12 148410 -2.74005 ); } } -SiCL4 +SiCl4 { specie { @@ -3512,7 +3512,7 @@ SiO2(b-qz) lowCpCoeffs ( 29.6202 -0.0476273 2.62543e-05 0 0 -122857 -156.169 ); } } -FeCL2(S) +FeCl2(S) { specie { @@ -3624,7 +3624,7 @@ C4H4N2_PYRIMIDINE lowCpCoeffs ( 1.63714 0.0119774 6.83832e-05 -1.0465e-07 4.42186e-11 22212.5 18.6564 ); } } -C3BR3_Allene_Rad. +C3Br3_Allene_Rad. { specie { @@ -3672,7 +3672,7 @@ H2O+ lowCpCoeffs ( 4.02466 -0.00108851 5.13577e-06 -4.40028e-09 1.40727e-12 116896 0.699969 ); } } -Fe2CL6 +Fe2Cl6 { specie { @@ -3720,7 +3720,7 @@ BI2 lowCpCoeffs ( 3.3065 0.0158184 -2.88094e-05 2.45287e-08 -7.96353e-12 27157.1 14.9424 ); } } -C2HCLF_1,1-CLF +C2HClF_1,1-ClF { specie { @@ -3752,7 +3752,7 @@ Mg2F4 lowCpCoeffs ( 1.51049 0.0696575 -0.000139294 1.2747e-07 -4.37228e-11 -209218 16.3106 ); } } -C6H2CL3O_RAD +C6H2Cl3O_RAD { specie { @@ -3816,7 +3816,7 @@ BiF2 lowCpCoeffs ( 3.10494 0.0151822 -2.53454e-05 1.9977e-08 -6.06776e-12 -25510.8 13.5101 ); } } -ALH3(a)_hexagonal +AlH3(a)_hexagonal { specie { @@ -4040,7 +4040,7 @@ C8H12_3,6-Dimeth lowCpCoeffs ( 3.35348 0.0295908 8.59569e-05 -1.33332e-07 5.53072e-11 3491.85 11.6563 ); } } -CCL2F-CHF2 +CCl2F-CHF2 { specie { @@ -4248,7 +4248,7 @@ Ca+ lowCpCoeffs ( 2.5 0 0 0 0 92324.2 5.07768 ); } } -FeCL2 +FeCl2 { specie { @@ -4280,7 +4280,7 @@ C12H8_Acenaphtyl lowCpCoeffs ( -2.14922 0.0589101 6.42492e-05 -1.41294e-07 6.47477e-11 28938 33.6791 ); } } -PF3CL2 +PF3Cl2 { specie { @@ -4328,7 +4328,7 @@ O2_singlet lowCpCoeffs ( 3.78535 -0.00321929 1.12323e-05 -1.17254e-08 4.1766e-12 10292.3 3.2732 ); } } -ALF+ +AlF+ { specie { @@ -4728,7 +4728,7 @@ CO2- lowCpCoeffs ( 2.49677 0.00870769 -4.87281e-06 -4.90572e-10 9.38694e-13 -42687.4 9.97856 ); } } -PCL3 +PCl3 { specie { @@ -4984,7 +4984,7 @@ F2H-____FHF- lowCpCoeffs ( 3.32548 0.00415755 3.33684e-06 -7.76225e-09 3.38752e-12 -87832.1 7.32348 ); } } -C6H3CL3O_TriClPhen +C6H3Cl3O_TriClPhen { specie { @@ -5608,7 +5608,7 @@ C2H2FCl_1,1-FCl lowCpCoeffs ( 0.912416 0.0311142 -3.24491e-05 1.67416e-08 -3.16508e-12 -21292.1 20.903 ); } } -AL(L) +Al(L) { specie { @@ -5784,7 +5784,7 @@ C3F7_CF3CF*CF3_M lowCpCoeffs ( 3.14242 0.0603443 -6.17598e-05 2.7938e-08 -4.02551e-12 -165147 16.6898 ); } } -C12H4CL6O2_BIFENYL +C12H4Cl6O2_BIFENYL { specie { @@ -5832,7 +5832,7 @@ CH2OH+ lowCpCoeffs ( 3.54817 -0.00288791 2.98391e-05 -3.33578e-08 1.20141e-11 85029.7 7.01729 ); } } -PCL2- +PCl2- { specie { @@ -6232,7 +6232,7 @@ C10H20_3-decene- lowCpCoeffs ( 2.73154 0.0788863 2.51642e-05 -8.5251e-08 3.92428e-11 -20689.8 25.7334 ); } } -C3H5Cl__CHCL=CHCH3 +C3H5Cl__CHCl=CHCH3 { specie { @@ -6360,7 +6360,7 @@ C lowCpCoeffs ( 2.55424 -0.000321538 7.33792e-07 -7.32235e-10 2.66521e-13 85442.7 4.53131 ); } } -PbCL3 +PbCl3 { specie { @@ -6584,7 +6584,7 @@ C12H7_Acenaphtynyl lowCpCoeffs ( -2.23704 0.0620074 4.69636e-05 -1.20874e-07 5.68319e-11 60886.8 33.8046 ); } } -C5H3CL3_CY-1,2,4CL +C5H3Cl3_CY-1,2,4Cl { specie { @@ -6616,7 +6616,7 @@ C3D6_Cyclopropan lowCpCoeffs ( -1.18501 0.0361683 -2.53517e-06 -2.83415e-08 1.57552e-11 2767.63 26.5463 ); } } -CL2O2 +Cl2O2 { specie { @@ -6648,7 +6648,7 @@ PH3+ lowCpCoeffs ( 2.49088 0.00917665 -7.25623e-06 4.81735e-09 -1.58795e-12 115032 9.37716 ); } } -MgAL2O4(cr) +MgAl2O4(cr) { specie { @@ -6696,7 +6696,7 @@ NO3 lowCpCoeffs ( 2.17359 0.0104903 1.10473e-05 -2.81562e-08 1.36584e-11 7812.91 14.6022 ); } } -SiCL +SiCl { specie { @@ -6760,7 +6760,7 @@ C6H4O2__O=C6H4=O lowCpCoeffs ( 0.856753 0.0415771 4.09304e-06 -4.07329e-08 2.08924e-11 -16679.3 21.4023 ); } } -C2H3CLO2 +C2H3ClO2 { specie { @@ -6808,7 +6808,7 @@ Hg(L) lowCpCoeffs ( 3.68613 -0.000884371 -2.58545e-06 8.12482e-09 -5.52476e-12 -1050.3 -11.5403 ); } } -C12H4CL5O2_Radic +C12H4Cl5O2_Radic { specie { @@ -6920,7 +6920,7 @@ C4H8O2_Butyricacid lowCpCoeffs ( 6.55569 0.00119881 9.25041e-05 -1.19594e-07 4.69862e-11 -57428.4 3.36227 ); } } -CF3-CHCLF__FC-124 +CF3-CHClF__FC-124 { specie { @@ -6952,7 +6952,7 @@ Ag lowCpCoeffs ( 2.5 0 0 0 0 33520 6.56282 ); } } -ALF2 +AlF2 { specie { @@ -7048,7 +7048,7 @@ C5H10__2MB-3-ene lowCpCoeffs ( 7.22291 -0.00273953 0.000104969 -1.31727e-07 5.12971e-11 -6107.68 -1.8469 ); } } -C2BR5 +C2Br5 { specie { @@ -7080,7 +7080,7 @@ C6H2Cl3O3_BiCy lowCpCoeffs ( 0.82596 0.0897047 -8.89846e-05 3.66349e-08 -3.29896e-12 -36.1541 24.2683 ); } } -CBrCLF2 +CBrClF2 { specie { @@ -7128,7 +7128,7 @@ C8H5_C6H5-CC* lowCpCoeffs ( 1.77838 0.0324194 3.85016e-05 -8.03842e-08 3.6269e-11 76600.4 19.3639 ); } } -COHCL2___Radical +COHCl2___Radical { specie { @@ -7208,7 +7208,7 @@ C12H20O10_Cellobi lowCpCoeffs ( 8.32198 0.0628814 0.000271753 -4.29459e-07 1.80191e-10 -174415 -4.13432 ); } } -C5H7CL +C5H7Cl { specie { @@ -7560,7 +7560,7 @@ CO2_cy__C(OO) lowCpCoeffs ( 3.18456 0.00536293 2.20597e-06 -8.41227e-09 4.16779e-12 21632.5 8.74099 ); } } -PbCL4 +PbCl4 { specie { @@ -7592,7 +7592,7 @@ C20H40O2_etStearat lowCpCoeffs ( -2.70218 0.226825 -8.75531e-05 -4.39254e-08 3.47715e-11 -101728 60.8589 ); } } -PCL +PCl { specie { @@ -7640,7 +7640,7 @@ C2Cl4_Tetrachlor lowCpCoeffs ( 3.11949 0.0449195 -7.36241e-05 5.96895e-08 -1.89904e-11 -4918.58 12.6542 ); } } -ALO- +AlO- { specie { @@ -7752,7 +7752,7 @@ CHF3__FLUOROFORM lowCpCoeffs ( 2.73539 0.00872479 1.74822e-05 -3.21505e-08 1.41695e-11 -84684 12.488 ); } } -BrCL +BrCl { specie { @@ -8184,7 +8184,7 @@ C6H10O5_Levogluco lowCpCoeffs ( 1.02548 0.0539526 5.79178e-05 -1.24491e-07 5.63562e-11 -97953 24.8253 ); } } -PFCL- +PFCl- { specie { @@ -8248,7 +8248,7 @@ s-1-C10H7C*O lowCpCoeffs ( 0.247025 0.0623078 3.25269e-05 -9.98773e-08 4.79264e-11 18078.8 27.46 ); } } -CH2CLF__GC-31 +CH2ClF__GC-31 { specie { @@ -8344,7 +8344,7 @@ C4H8_Cyclobutan lowCpCoeffs ( 3.14397 -0.00504252 0.000120645 -1.5841e-07 6.38394e-11 1919.48 10.6618 ); } } -DCL +DCl { specie { @@ -8584,7 +8584,7 @@ C8H15_1-octenyl- lowCpCoeffs ( 3.9658 0.0500732 4.58634e-05 -9.55246e-08 4.20969e-11 9477.34 19.0962 ); } } -SiCL3 +SiCl3 { specie { @@ -8952,7 +8952,7 @@ Cr7C3(S) lowCpCoeffs ( 1.2648 0.135086 -0.000236887 1.97375e-07 -6.14407e-11 -23973 -14.4012 ); } } -FeCL +FeCl { specie { @@ -9064,7 +9064,7 @@ C6H7+_C5H4-1-CH3 lowCpCoeffs ( -1.46109 0.0501602 -1.7565e-05 -1.40099e-08 9.74331e-12 119212 31.9146 ); } } -PFCL2 +PFCl2 { specie { @@ -9176,7 +9176,7 @@ SB(s) lowCpCoeffs ( 2.12274 0.00603818 -1.41051e-05 1.52518e-08 -5.38507e-12 -804.253 -7.91696 ); } } -CCLF2 +CClF2 { specie { @@ -9528,7 +9528,7 @@ NO2+ lowCpCoeffs ( 3.56214 0.00343629 -1.19401e-07 -1.31592e-09 5.01139e-13 114780 7.19236 ); } } -C2H3CL +C2H3Cl { specie { @@ -9576,7 +9576,7 @@ Fe(CO)5 lowCpCoeffs ( 1.32844 0.114541 -0.00022444 2.11015e-07 -7.45587e-11 -91425.7 19.3738 ); } } -CHCLF +CHClF { specie { @@ -9768,7 +9768,7 @@ Cr3C2(S) lowCpCoeffs ( -1.6814 0.0744936 -0.00012215 9.39506e-08 -2.71337e-11 -12169 2.29813 ); } } -PCL5 +PCl5 { specie { @@ -9832,7 +9832,7 @@ C6H5NO_Nitrosobe lowCpCoeffs ( 1.68039 0.0292539 5.20478e-05 -9.72307e-08 4.29288e-11 21733.6 20.1972 ); } } -CCLF3___FC-13 +CClF3___FC-13 { specie { @@ -9992,7 +9992,7 @@ C10H8__AZULENE lowCpCoeffs ( -0.627409 0.0405369 8.4064e-05 -1.5093e-07 6.63559e-11 31574.8 30.3043 ); } } -PF2CL3 +PF2Cl3 { specie { @@ -10024,7 +10024,7 @@ C8_linear_triplet lowCpCoeffs ( 3.14179 0.0514027 -7.82216e-05 6.51159e-08 -2.18045e-11 179419 5.9977 ); } } -CCL3O* +CCl3O* { specie { @@ -10088,7 +10088,7 @@ C3H6O2_EthylFormat lowCpCoeffs ( 5.59041 0.00242724 6.61618e-05 -8.61264e-08 3.38174e-11 -47569.9 4.84087 ); } } -C6HCL3OH__3-YL_RAD +C6HCl3OH__3-YL_RAD { specie { @@ -10136,7 +10136,7 @@ CCl3 lowCpCoeffs ( 2.66358 0.0271296 -4.42403e-05 3.46851e-08 -1.05867e-11 6882.02 14.1173 ); } } -GeCL3 +GeCl3 { specie { @@ -10168,7 +10168,7 @@ C14H6N6O12_HNS lowCpCoeffs ( 7.35142 0.152248 -3.6908e-06 -1.32914e-07 7.04139e-11 19976 6.96546 ); } } -SiHCL3 +SiHCl3 { specie { @@ -10456,7 +10456,7 @@ C2H2_acetylene lowCpCoeffs ( 0.80868 0.0233616 -3.55172e-05 2.80153e-08 -8.50075e-12 26429 13.9397 ); } } -ALF3 +AlF3 { specie { @@ -10952,7 +10952,7 @@ C2H2O2__HOCCOH lowCpCoeffs ( 4.39325 0.0178016 -1.81564e-05 1.11665e-08 -2.9637e-12 -5323.32 9.51277 ); } } -C2HCLF2-1,1 +C2HClF2-1,1 { specie { @@ -10968,7 +10968,7 @@ C2HCLF2-1,1 lowCpCoeffs ( 2.04804 0.0295909 -2.80654e-05 1.12979e-08 -1.01686e-12 -41870.5 17.0867 ); } } -ClO2___CLOO*___H +ClO2___ClOO*___H { specie { @@ -10984,7 +10984,7 @@ ClO2___CLOO*___H lowCpCoeffs ( 4.26695 0.00747999 -1.15233e-05 9.93421e-09 -3.48897e-12 10707.3 7.19227 ); } } -SO2CL2 +SO2Cl2 { specie { @@ -11496,7 +11496,7 @@ C5H8O2_MeCrotanoat lowCpCoeffs ( 5.79381 0.0245644 3.60443e-05 -6.23879e-08 2.61793e-11 -44636.7 4.57237 ); } } -PFCL4 +PFCl4 { specie { @@ -11992,7 +11992,7 @@ D2O2 lowCpCoeffs ( 3.99336 0.00303683 1.02968e-05 -1.60577e-08 6.83692e-12 -18743.3 5.12865 ); } } -CHCL=CH* +CHCl=CH* { specie { @@ -12104,7 +12104,7 @@ C4H4__1-butene-3 lowCpCoeffs ( 1.37369 0.0288801 -1.46864e-05 -3.91045e-09 4.78134e-12 33063.3 17.5941 ); } } -HCLO2 +HClO2 { specie { @@ -12200,7 +12200,7 @@ O+ lowCpCoeffs ( 2.5 0 0 0 0 187935 4.39338 ); } } -C12H5CL4O3_Rad +C12H5Cl4O3_Rad { specie { @@ -12264,7 +12264,7 @@ C2H5O_CH3CH*OH lowCpCoeffs ( 4.22283 0.00512175 3.48387e-05 -4.91944e-08 2.01184e-11 -8356.22 8.01676 ); } } -C3H3Cl_3CyCLPropen +C3H3Cl_3CyClPropen { specie { @@ -12312,7 +12312,7 @@ BH lowCpCoeffs ( 3.54452 -0.000231822 -1.32913e-07 2.13394e-09 -1.32335e-12 52920.3 0.530536 ); } } -B2CL4 +B2Cl4 { specie { @@ -12664,7 +12664,7 @@ C4H6O2_Diacetyl lowCpCoeffs ( 5.68608 0.0155041 3.82144e-05 -5.99463e-08 2.47932e-11 -41762.7 4.02905 ); } } -AL2O2 +Al2O2 { specie { @@ -12760,7 +12760,7 @@ Cr(OH)6 lowCpCoeffs ( -5.65718 0.136404 -0.000222736 1.74482e-07 -5.23661e-11 -125010 44.361 ); } } -MgCL+ +MgCl+ { specie { @@ -12872,7 +12872,7 @@ SbCl_singlet lowCpCoeffs ( 2.4133 0.0128929 -2.44407e-05 1.98759e-08 -5.99572e-12 20273.6 13.1774 ); } } -C2HBR4_1,1,1,2 +C2HBr4_1,1,1,2 { specie { @@ -12984,7 +12984,7 @@ C2H5O-__Ethoxy_a lowCpCoeffs ( 3.88372 0.00362649 3.51129e-05 -4.19768e-08 1.49671e-11 -23727.9 7.57799 ); } } -C12H4CL5O2_2p,4, +C12H4Cl5O2_2p,4, { specie { @@ -13144,7 +13144,7 @@ C5H11,t-pentyl lowCpCoeffs ( 6.44629 -0.00954232 0.000137892 -1.69242e-07 6.53098e-11 1508.39 5.43062 ); } } -PCL2 +PCl2 { specie { @@ -13464,7 +13464,7 @@ C6H lowCpCoeffs ( 0.905835 0.0607761 -0.000112134 1.02799e-07 -3.57814e-11 118105 17.5981 ); } } -C2CL3_RAD +C2Cl3_RAD { specie { @@ -13512,7 +13512,7 @@ CH2Br-CH2Br lowCpCoeffs ( 4.62116 0.00941442 3.26665e-05 -5.17217e-08 2.19246e-11 -6503.17 9.40527 ); } } -ALH2 +AlH2 { specie { @@ -14184,7 +14184,7 @@ C2H3O_Oxyrane_Rad lowCpCoeffs ( 3.58349 -0.00602276 6.32427e-05 -8.18541e-08 3.30445e-11 18568.1 9.59726 ); } } -S2CL +S2Cl { specie { @@ -14232,7 +14232,7 @@ NOH+_cation lowCpCoeffs ( 4.08416 -0.00241926 1.18224e-05 -1.16756e-08 3.86465e-12 138736 4.14404 ); } } -C3H2CL2__1,2_Dic +C3H2Cl2__1,2_Dic { specie { @@ -14344,7 +14344,7 @@ C2HF2__CHF=CF(E) lowCpCoeffs ( 3.0869 0.0160213 -7.49407e-06 -3.65235e-09 3.19176e-12 -6672.08 11.5974 ); } } -AL2O3(a) +Al2O3(a) { specie { @@ -14776,7 +14776,7 @@ Fe lowCpCoeffs ( 1.70744 0.0106339 -2.76118e-05 2.80918e-08 -1.0122e-11 49184.4 9.80811 ); } } -C2BR +C2Br { specie { @@ -14904,7 +14904,7 @@ s-1,5-C6H4__trans lowCpCoeffs ( 0.221633 0.0581529 -7.13934e-05 4.76726e-08 -1.28753e-11 60806.5 22.325 ); } } -CHBR +CHBr { specie { @@ -15048,7 +15048,7 @@ PO3 lowCpCoeffs ( 4.76937 0.00784394 3.34335e-06 -1.31052e-08 6.59556e-12 -55973.8 4.98978 ); } } -PF4CL +PF4Cl { specie { @@ -15288,7 +15288,7 @@ C32H13_OVALENYL lowCpCoeffs ( -9.14252 0.178117 4.87162e-05 -2.22438e-07 1.09692e-10 74571.6 65.7092 ); } } -C2CL2 +C2Cl2 { specie { @@ -15576,7 +15576,7 @@ ClO3___Chlorate lowCpCoeffs ( 1.54804 0.0255914 -3.27199e-05 1.9253e-08 -4.18676e-12 20946.5 18.7937 ); } } -AL(cr) +Al(cr) { specie { @@ -15656,7 +15656,7 @@ Mo(cr) lowCpCoeffs ( 1.32884 0.00982554 -2.1093e-05 2.0951e-08 -7.60703e-12 -684.365 -6.29287 ); } } -AL2O2+ +Al2O2+ { specie { @@ -15704,7 +15704,7 @@ NH2F lowCpCoeffs ( 4.43076 -0.00700448 3.24294e-05 -3.55242e-08 1.30599e-11 -10252.6 3.29678 ); } } -C2H4Cl_betaCLEthyl +C2H4Cl_betaClEthyl { specie { @@ -15784,7 +15784,7 @@ CO+ lowCpCoeffs ( 3.77062 -0.00201773 4.61082e-06 -2.99175e-09 6.06065e-13 149007 3.3813 ); } } -CH2CL2 +CH2Cl2 { specie { @@ -15896,7 +15896,7 @@ C12H8O2 lowCpCoeffs ( -1.48215 0.0751205 3.87198e-05 -1.19145e-07 5.69743e-11 -9056.11 32.9719 ); } } -CBRF3_FREON_1301 +CBrF3_FREON_1301 { specie { @@ -15976,7 +15976,7 @@ C18H34_1-Octadecy lowCpCoeffs ( -11.646 0.27397 -0.000297994 2.01809e-07 -5.91668e-11 -21318 96.8119 ); } } -C2HCL +C2HCl { specie { @@ -16136,7 +16136,7 @@ Ge2 lowCpCoeffs ( 1.86915 0.0207355 -4.51129e-05 4.06077e-08 -1.32217e-11 55553.6 15.6846 ); } } -C2H4O2CL2 +C2H4O2Cl2 { specie { @@ -16200,7 +16200,7 @@ C12H8Cl2O2_6,6-( lowCpCoeffs ( -5.72669 0.155871 -0.000158005 7.90551e-08 -1.57801e-11 -31851.6 56.0168 ); } } -AL(OH)2 +Al(OH)2 { specie { @@ -16216,7 +16216,7 @@ AL(OH)2 lowCpCoeffs ( 3.1217 0.0208986 -2.3495e-05 1.23528e-08 -2.11959e-12 -62732.6 11.1282 ); } } -CF2H-CCLF2_FC-124A +CF2H-CClF2_FC-124A { specie { @@ -16408,7 +16408,7 @@ C4H lowCpCoeffs ( 0.938093 0.038592 -6.86755e-05 6.13265e-08 -2.08966e-11 92312.3 16.501 ); } } -CLCLO +Cl2O { specie { @@ -16504,7 +16504,7 @@ C7H10_cyC5H9-CCH lowCpCoeffs ( 2.86273 0.0238049 8.02798e-05 -1.24667e-07 5.24739e-11 17577.4 16.0168 ); } } -ClO2___OCLO___HF +ClO2___OClO___HF { specie { @@ -16584,7 +16584,7 @@ NH2OH+ lowCpCoeffs ( 3.72525 0.00417577 9.81141e-06 -1.38336e-08 5.37208e-12 101394 6.30909 ); } } -MgCL +MgCl { specie { @@ -16824,7 +16824,7 @@ PH+ lowCpCoeffs ( 4.69912 -0.0050137 8.44515e-06 -5.45911e-09 1.2742e-12 146096 -1.93635 ); } } -C2HCL4_CHCl2-CCL2 +C2HCl4_CHCl2-CCl2 { specie { @@ -17256,7 +17256,7 @@ BF2 lowCpCoeffs ( 3.76866 0.00206633 8.29846e-06 -1.31415e-08 5.49423e-12 -61332.3 7.37107 ); } } -NH4CL(II) +NH4Cl(II) { specie { @@ -17304,7 +17304,7 @@ C7H5NO_Benzoxazole lowCpCoeffs ( -0.249438 0.0355983 5.64045e-05 -1.10126e-07 4.93628e-11 1629.13 28.0949 ); } } -Cu3CL3 +Cu3Cl3 { specie { @@ -17944,7 +17944,7 @@ C10H10_3-meIndene lowCpCoeffs ( 1.10114 0.0421733 8.14199e-05 -1.45129e-07 6.32748e-11 18168 22.5602 ); } } -C2H5CLO2 +C2H5ClO2 { specie { @@ -18120,7 +18120,7 @@ MgO(cr) lowCpCoeffs ( 78.7549 -0.528711 0.00124188 -1.22847e-06 4.37279e-10 -81264.3 -328.879 ); } } -C3H3Cl_CH2CL-CCH +C3H3Cl_CH2Cl-CCH { specie { @@ -18184,7 +18184,7 @@ CBr4 lowCpCoeffs ( 5.10359 0.0339593 -6.24045e-05 5.36484e-08 -1.7571e-11 9691.51 1.31944 ); } } -BAO(G) +BaO(G) { specie { @@ -18328,7 +18328,7 @@ NITROPROPYLENE_C lowCpCoeffs ( 3.65176 0.0201896 3.27505e-05 -5.72328e-08 2.41049e-11 -972.583 11.8667 ); } } -BCL +BCl { specie { @@ -18504,7 +18504,7 @@ Br2(cr) lowCpCoeffs ( 9.12519 -0.0826112 0.000699829 -2.40834e-06 3.21096e-09 -3304.08 -30.1719 ); } } -CLO3F +ClO3F { specie { @@ -18632,7 +18632,7 @@ T_Tritium__(g) lowCpCoeffs ( 2.5 -4.39695e-07 2.02543e-09 -2.95668e-12 1.35888e-15 26119.9 1.19728 ); } } -NH4CLO4(I) +NH4ClO4(I) { specie { @@ -18696,7 +18696,7 @@ CNN+ lowCpCoeffs ( 3.93138 0.0075873 -8.55735e-06 5.55474e-09 -1.58157e-12 196345 4.04892 ); } } -C4CL6_Butadiene +C4Cl6_Butadiene { specie { @@ -18760,7 +18760,7 @@ CH5N2__CH2*NHNH2 lowCpCoeffs ( 2.31544 0.0218627 -3.68464e-06 -1.3271e-08 8.00413e-12 30774.4 15.0726 ); } } -PF2CL +PF2Cl { specie { @@ -18920,7 +18920,7 @@ MgF2(cr)I lowCpCoeffs ( 3.15877 0.00196088 0.000105362 -2.77411e-07 2.08833e-10 -136720 -14.3472 ); } } -C6H5CL+_Chlorobe +C6H5Cl+_Chlorobe { specie { @@ -19080,7 +19080,7 @@ CH2=CH-NO2_Nitroe lowCpCoeffs ( 2.75939 0.0170696 2.37368e-05 -4.77983e-08 2.14793e-11 1843.4 14.6556 ); } } -C3HCL3__TriClAllen +C3HCl3__TriClAllen { specie { @@ -19256,7 +19256,7 @@ C4H6O_H3CCH2CH=C lowCpCoeffs ( 3.2361 0.0232109 2.16181e-05 -4.71002e-08 2.13586e-11 -12724.9 12.9611 ); } } -SCL2 +SCl2 { specie { @@ -19400,7 +19400,7 @@ C4H8O_2-Butanone lowCpCoeffs ( 6.61978 0.00851848 5.10322e-05 -6.58433e-08 2.4911e-11 -31525.2 -1.09485 ); } } -C2H4Cl_alfaCLEthyl +C2H4Cl_alfaClEthyl { specie { @@ -19480,7 +19480,7 @@ MgBr2(L) lowCpCoeffs ( 12.0272 0 0 0 0 -63633.8 -52.4664 ); } } -BCL+ +BCl+ { specie { @@ -19512,7 +19512,7 @@ CHNH2-__anion__H lowCpCoeffs ( 1.8202 0.0153201 -1.1192e-05 4.57191e-09 -7.44802e-13 40235.2 14.2819 ); } } -CHBrCL2__FC-20B1 +CHBrCl2__FC-20B1 { specie { @@ -19624,7 +19624,7 @@ CH3N__(H2C=NH) lowCpCoeffs ( 4.79303 -0.0126842 5.69767e-05 -6.34985e-08 2.37023e-11 9413.86 1.10278 ); } } -HALO2 +HAlO2 { specie { @@ -19656,7 +19656,7 @@ HCN lowCpCoeffs ( 2.25901 0.010051 -1.33515e-05 1.0092e-08 -3.0088e-12 14590.3 8.91632 ); } } -ALO2 +AlO2 { specie { @@ -19672,7 +19672,7 @@ ALO2 lowCpCoeffs ( 4.34295 0.00865076 -8.91493e-06 3.12927e-09 9.49015e-14 -6256.26 5.43603 ); } } -HOCL +HOCl { specie { @@ -19752,7 +19752,7 @@ C6H11I_IodocyHexan lowCpCoeffs ( 4.95589 0.00624026 0.00013695 -1.85304e-07 7.45516e-11 -8647.49 9.04456 ); } } -CL- +Cl- { specie { @@ -19832,7 +19832,7 @@ C7H7_Quadri_Base lowCpCoeffs ( -0.865668 0.0202947 0.000109981 -1.75784e-07 7.63992e-11 68615.1 31.45 ); } } -CBRCL3_Bromotric +CBrCl3_Bromotric { specie { @@ -19848,7 +19848,7 @@ CBRCL3_Bromotric lowCpCoeffs ( 2.8408 0.0425731 -7.69558e-05 6.54734e-08 -2.13015e-11 -7238.49 12.5268 ); } } -CCL3F___FC-11 +CCl3F___FC-11 { specie { @@ -20008,7 +20008,7 @@ FeSO4(S) lowCpCoeffs ( 1.36573 0.0529862 -7.03486e-05 4.90952e-08 -1.44139e-11 -113945 -6.31021 ); } } -C2BR4 +C2Br4 { specie { @@ -20056,7 +20056,7 @@ CH3-NH-NH-CH3_Sy lowCpCoeffs ( 5.41669 0.00250625 7.35471e-05 -9.60749e-08 3.79945e-11 10565.4 3.29279 ); } } -DOBR +DOBr { specie { @@ -20120,7 +20120,7 @@ C4__triplet lowCpCoeffs ( 3.68513 0.0184223 -3.11974e-05 2.9645e-08 -1.07298e-11 125759 5.42249 ); } } -SI2H6__Disilane +Si2H6__Disilane { specie { @@ -20168,7 +20168,7 @@ C3H2F3_CF3-CH=CH* lowCpCoeffs ( 0.681987 0.0469264 -4.86401e-05 2.2047e-08 -2.75415e-12 -47231.4 22.9561 ); } } -CL2 +Cl2 { specie { @@ -20184,7 +20184,7 @@ CL2 lowCpCoeffs ( 2.73638 0.00783526 -1.45105e-05 1.25731e-08 -4.13247e-12 -1058.8 9.44557 ); } } -AL2O+ +Al2O+ { specie { @@ -20264,7 +20264,7 @@ COH lowCpCoeffs ( 4.36381 -0.00535204 2.31955e-05 -2.66109e-08 1.02712e-11 25010.9 2.98106 ); } } -C4CL2 +C4Cl2 { specie { @@ -20328,7 +20328,7 @@ C5H10,cyclo- lowCpCoeffs ( 3.70339 -0.0115575 0.000164113 -2.0937e-07 8.31059e-11 -10938.9 11.9773 ); } } -DOCL +DOCl { specie { @@ -20408,7 +20408,7 @@ NO lowCpCoeffs ( 4.2186 -0.00463988 1.10443e-05 -9.34056e-09 2.80555e-12 9845.1 2.28061 ); } } -NO2CL +NO2Cl { specie { @@ -20488,7 +20488,7 @@ C6H9I-3-iodo lowCpCoeffs ( 3.97475 0.0142793 0.000103556 -1.4999e-07 6.192e-11 5835.6 13.0713 ); } } -FeCL3 +FeCl3 { specie { @@ -20536,7 +20536,7 @@ C22H18_(C10H7CH2)2 lowCpCoeffs ( -9.01278 0.205116 -0.000183057 1.10357e-07 -3.44709e-11 28550.4 69.335 ); } } -C2HCL5 +C2HCl5 { specie { @@ -20568,7 +20568,7 @@ C3H3+_CH2=C=CH+ lowCpCoeffs ( 1.5491 0.0233307 -1.70274e-05 4.66368e-09 2.21539e-13 143166 13.7174 ); } } -CCL4 +CCl4 { specie { @@ -20840,7 +20840,7 @@ ZrN(cr) lowCpCoeffs ( -1.60329 0.0435534 -0.000102727 1.12384e-07 -4.61701e-11 -45399.9 4.48755 ); } } -ALF +AlF { specie { @@ -20936,7 +20936,7 @@ MgI2 lowCpCoeffs ( 5.47324 0.0105458 -2.22792e-05 2.12039e-08 -7.48636e-12 -22593.5 4.23281 ); } } -C2CL +C2Cl { specie { @@ -21240,7 +21240,7 @@ CF- lowCpCoeffs ( 2.67417 0.00577946 -7.7641e-06 5.08964e-09 -1.30782e-12 22801.9 8.08085 ); } } -C5H8CL +C5H8Cl { specie { @@ -21352,7 +21352,7 @@ K(cr) lowCpCoeffs ( -2.08951 0.061632 -0.000240732 3.27256e-07 0 -636.098 9.11737 ); } } -ALO2- +AlO2- { specie { @@ -21576,7 +21576,7 @@ C3HCl2OH lowCpCoeffs ( 3.1571 0.0399226 -4.67896e-05 2.89518e-08 -7.27289e-12 -2951.93 14.6502 ); } } -NOCL +NOCl { specie { @@ -21656,7 +21656,7 @@ CBr3__Radical lowCpCoeffs ( 4.24875 0.0227424 -3.912e-05 3.19712e-08 -1.00758e-11 25938.1 10.3538 ); } } -CLF5 +ClF5 { specie { @@ -22040,7 +22040,7 @@ ZrC(cr) lowCpCoeffs ( -1.12575 0.0338354 -6.64955e-05 6.40913e-08 -2.42647e-11 -24347.1 2.77083 ); } } -CCL2F +CCl2F { specie { @@ -22392,7 +22392,7 @@ C3H4N__CH3-CH*-CN lowCpCoeffs ( 2.90886 0.021025 -3.11711e-06 -1.06743e-08 5.98989e-12 25029.2 12.2021 ); } } -PFCL +PFCl { specie { @@ -22520,7 +22520,7 @@ C3H6O3_Trioxane lowCpCoeffs ( 3.55244 0.00170629 9.91147e-05 -1.31999e-07 5.26422e-11 -59030.2 10.6185 ); } } -ALH +AlH { specie { @@ -22760,7 +22760,7 @@ D lowCpCoeffs ( 2.5 0 0 0 0 25921.3 0.591714 ); } } -C2CL2F4_CF3CFCL2 +C2Cl2F4_CF3CFCl2 { specie { @@ -22808,7 +22808,7 @@ SbCl2 lowCpCoeffs ( 3.26046 0.00813469 -5.31504e-06 -1.00842e-09 1.59478e-12 -13161.4 13.0106 ); } } -AL2O3 +Al2O3 { specie { @@ -22936,7 +22936,7 @@ C3H6_propylene lowCpCoeffs ( 3.83464 0.00329079 5.05228e-05 -6.66251e-08 2.63707e-11 788.717 7.53408 ); } } -FeCL3(s) +FeCl3(s) { specie { @@ -23096,7 +23096,7 @@ HNNH-__trans lowCpCoeffs ( 3.03932 0.00358025 8.30143e-06 -1.1908e-08 4.60611e-12 29701.1 8.63197 ); } } -SbCL5 +SbCl5 { specie { @@ -23240,7 +23240,7 @@ C9H18O6_TATP lowCpCoeffs ( -1.19327 0.16895 -0.000171505 1.01467e-07 -2.60451e-11 -53390.5 23.2901 ); } } -C12H5CL4O2_RAD +C12H5Cl4O2_RAD { specie { @@ -23448,7 +23448,7 @@ P2 lowCpCoeffs ( 2.9606 0.00385561 -2.87398e-06 -3.19976e-10 8.10023e-13 16290.7 8.34523 ); } } -CBR3CL__TriBromo +CBr3Cl__TriBromo { specie { @@ -23480,7 +23480,7 @@ C6H3_CH2=C=C=C=C=C lowCpCoeffs ( 1.50089 0.0545902 -7.88221e-05 6.27969e-08 -2.00769e-11 84913.4 17.6237 ); } } -CLF3 +ClF3 { specie { @@ -23592,7 +23592,7 @@ C3H4O2_AcrylAcid lowCpCoeffs ( 1.24227 0.0300699 -1.48207e-06 -2.42738e-08 1.33122e-11 -40866.8 21.9243 ); } } -CHFCLBr +CHFClBr { specie { @@ -23608,7 +23608,7 @@ CHFCLBr lowCpCoeffs ( 2.84647 0.0204936 -1.70059e-05 4.11372e-09 9.31157e-13 -29280.4 15.0637 ); } } -ALCL +AlCl { specie { @@ -23704,7 +23704,7 @@ CH3C(CH3)2CH3 lowCpCoeffs ( 3.56479 0.0290185 5.00307e-05 -8.66302e-08 3.72524e-11 -22877.4 6.73829 ); } } -GeCL2____triplet +GeCl2____triplet { specie { @@ -23720,7 +23720,7 @@ GeCL2____triplet lowCpCoeffs ( 4.11513 0.0153508 -3.27832e-05 3.13345e-08 -1.10726e-11 10627.5 10.2028 ); } } -CL2O7 +Cl2O7 { specie { @@ -23768,7 +23768,7 @@ C8H7N__o-ToluoNitr lowCpCoeffs ( 2.05214 0.038168 4.22551e-05 -8.69955e-08 3.87533e-11 20059 19.5286 ); } } -CLNC_biradical +ClNC_biradical { specie { @@ -23832,7 +23832,7 @@ NITRO-PENTANE lowCpCoeffs ( 4.00704 0.0229727 0.000104023 -1.55574e-07 6.44329e-11 -22634.2 13.9587 ); } } -AR +Ar { specie { @@ -23928,7 +23928,7 @@ Na2O(a) lowCpCoeffs 7 { 0 }; } } -FeCL2(L) +FeCl2(L) { specie { @@ -23960,7 +23960,7 @@ Na2O(c) lowCpCoeffs ( 2.1367 0.0391996 -8.50796e-05 8.70574e-08 -3.22937e-11 -51645.5 -11.76 ); } } -CF3-CHCL2__HF123 +CF3-CHCl2__HF123 { specie { @@ -24088,7 +24088,7 @@ C3H7_i-propyl lowCpCoeffs ( 5.47421 -0.00842537 8.04608e-05 -9.49288e-08 3.59831e-11 9049.39 3.40542 ); } } -ALOH +AlOH { specie { @@ -24280,7 +24280,7 @@ C8H18,n-octane lowCpCoeffs ( 12.5245 -0.0101019 0.000221993 -2.84864e-07 1.1241e-10 -29843.4 -19.711 ); } } -C12H6CL4O2 +C12H6Cl4O2 { specie { @@ -24408,7 +24408,7 @@ C12H10_biphenyl lowCpCoeffs ( 0.1946 0.053526 8.55001e-05 -1.63904e-07 7.29976e-11 19002.1 27.2149 ); } } -NH4CL(III) +NH4Cl(III) { specie { @@ -24424,7 +24424,7 @@ NH4CL(III) lowCpCoeffs ( 1.70591 0.0307824 -4.40956e-05 4.81013e-08 -1.91059e-11 -38502.2 -3.73732 ); } } -SO2FCL +SO2FCl { specie { @@ -24632,7 +24632,7 @@ C7H5(NO2)3_(TNT) lowCpCoeffs ( 3.19573 0.086222 -2.31687e-05 -4.31208e-08 2.63453e-11 -1609.11 15.4068 ); } } -C2H5CL +C2H5Cl { specie { @@ -24696,7 +24696,7 @@ CH3C lowCpCoeffs ( 3.59147 -6.65568e-05 2.69433e-05 -3.438e-08 1.35235e-11 59929.5 5.96528 ); } } -CH2CL +CH2Cl { specie { @@ -24856,7 +24856,7 @@ NCN lowCpCoeffs ( 2.79808 0.0100009 -9.59242e-06 4.75566e-09 -1.04349e-12 53857.5 8.6213 ); } } -CHBR2 +CHBr2 { specie { @@ -24904,7 +24904,7 @@ CH3-_anion lowCpCoeffs ( 4.35455 -0.00541267 2.17109e-05 -1.94567e-08 5.95104e-12 15405.2 -0.727196 ); } } -MgAL2O4(L) +MgAl2O4(L) { specie { @@ -25096,7 +25096,7 @@ C12H9,o-bipheny lowCpCoeffs ( 0.407668 0.0542795 7.12516e-05 -1.44404e-07 6.48498e-11 48535.2 28.1981 ); } } -CLF +ClF { specie { @@ -25160,7 +25160,7 @@ N2O+ lowCpCoeffs ( 3.28691 0.00740222 -4.86664e-06 7.32928e-10 2.98234e-13 159103 7.40137 ); } } -CLCN +ClCN { specie { @@ -25688,7 +25688,7 @@ C3H3Cl_Chloro-Al lowCpCoeffs ( 2.17406 0.0233296 -8.27347e-06 -8.72361e-09 6.26711e-12 19487 15.7635 ); } } -BFCL +BFCl { specie { @@ -25960,7 +25960,7 @@ C2H4F_beta-Fluor lowCpCoeffs ( 4.38589 0.00444185 2.81593e-05 -3.89282e-08 1.56056e-11 -9031.77 6.2837 ); } } -AL(OH)3 +Al(OH)3 { specie { @@ -26024,7 +26024,7 @@ H6F6 lowCpCoeffs ( 4.76645 0.0786031 -0.000121157 9.36149e-08 -2.78945e-11 -221172 12.5468 ); } } -GeCL2____singlet +GeCl2____singlet { specie { @@ -26056,7 +26056,7 @@ C3H6_cyclo- lowCpCoeffs ( 2.83279 -0.00521029 9.29583e-05 -1.22753e-07 4.99191e-11 5195.2 10.8306 ); } } -ALO+ +AlO+ { specie { @@ -26264,7 +26264,7 @@ H2O(L) lowCpCoeffs ( 72.5575 -0.662445 0.00256199 -4.36592e-06 2.78179e-09 -41886.5 -288.28 ); } } -CBr2CLF___11B3 +CBr2ClF___11B3 { specie { @@ -26520,7 +26520,7 @@ N2O3 lowCpCoeffs ( 5.81084 0.0143331 -1.96209e-05 1.73061e-08 -6.46554e-12 8191.84 1.20461 ); } } -CL +Cl { specie { @@ -26536,7 +26536,7 @@ CL lowCpCoeffs ( 2.26062 0.00154154 -6.80284e-07 -1.59973e-09 1.15417e-12 13855.3 6.57021 ); } } -Cl2C=C=CCL(O*) +Cl2C=C=CCl(O*) { specie { @@ -26584,7 +26584,7 @@ CrO lowCpCoeffs ( 3.18819 0.00146295 3.31396e-06 -6.66294e-09 3.11838e-12 21611.6 10.0817 ); } } -ALCL3 +AlCl3 { specie { @@ -26616,7 +26616,7 @@ C4H3_E-1yl_Radical lowCpCoeffs ( 0.554264 0.0386185 -4.70818e-05 3.0624e-08 -7.90588e-12 63797.5 21.0542 ); } } -COCL2 +COCl2 { specie { @@ -27272,7 +27272,7 @@ C4H5__1,3-Butadi lowCpCoeffs ( 2.00881 0.0250341 4.4793e-06 -2.6399e-08 1.34433e-11 36207 15.9914 ); } } -MgCL2(L) +MgCl2(L) { specie { @@ -27320,7 +27320,7 @@ CH3+ lowCpCoeffs ( 4.73044 -0.0086626 3.12269e-05 -3.13569e-08 1.09957e-11 131270 -3.03198 ); } } -ALBr3 +AlBr3 { specie { @@ -27448,7 +27448,7 @@ HPO lowCpCoeffs ( 4.13953 -0.00375644 2.10092e-05 -2.45888e-08 9.33164e-12 -12480.7 5.14556 ); } } -FeOCL(cr) +FeOCl(cr) { specie { @@ -27784,7 +27784,7 @@ CrO3 lowCpCoeffs ( 2.2336 0.0241281 -3.23842e-05 2.06088e-08 -5.05776e-12 -40222.5 13.7496 ); } } -BOCL2 +BOCl2 { specie { @@ -27800,7 +27800,7 @@ BOCL2 lowCpCoeffs ( 2.39602 0.0242258 -3.58262e-05 2.65234e-08 -7.85785e-12 -45009.4 15.654 ); } } -Fe2CL4 +Fe2Cl4 { specie { @@ -28344,7 +28344,7 @@ CD2_Deutherometh lowCpCoeffs ( 3.55503 0.00336947 -3.5028e-06 4.99693e-09 -2.45123e-12 44827.3 3.42741 ); } } -C2H2CL2_1,1- +C2H2Cl2_1,1- { specie { @@ -28360,7 +28360,7 @@ C2H2CL2_1,1- lowCpCoeffs ( 1.09096 0.0338226 -4.14124e-05 2.66328e-08 -6.88458e-12 -1247.49 19.9996 ); } } -BFCL2 +BFCl2 { specie { @@ -28504,7 +28504,7 @@ C3H2(1)_HCC-CH** lowCpCoeffs ( 2.87527 0.0199236 -2.41971e-05 1.66378e-08 -4.69231e-12 96819.2 8.88674 ); } } -HALO +HAlO { specie { @@ -28776,7 +28776,7 @@ C6H7_1,3,5_Linear lowCpCoeffs ( 2.82605 0.0348405 1.31407e-05 -4.6882e-08 2.29961e-11 49458.2 17.0295 ); } } -HCLO4 +HClO4 { specie { @@ -28872,7 +28872,7 @@ N2- lowCpCoeffs ( 3.87906 -0.00316855 8.46825e-06 -7.28826e-09 2.18785e-12 21755.2 3.12725 ); } } -BCL2+ +BCl2+ { specie { @@ -29016,7 +29016,7 @@ NH4NO3_gas lowCpCoeffs ( 4.14853 0.0269825 -9.75933e-06 -6.09907e-09 4.33965e-12 -30074.6 8.49838 ); } } -CL+ +Cl+ { specie { @@ -29128,7 +29128,7 @@ F2O+__FOF+ lowCpCoeffs ( 2.46499 0.0109177 -1.05316e-05 4.05496e-09 -3.04762e-13 154795 13.2086 ); } } -ALF2- +AlF2- { specie { @@ -29320,7 +29320,7 @@ C10H8O__Naphtol lowCpCoeffs ( -2.08768 0.07681 -1.53593e-05 -4.04658e-08 2.3376e-11 -6290.56 34.3331 ); } } -ALH3 +AlH3 { specie { @@ -29384,7 +29384,7 @@ s-1,2,3,5-C6H2Cl4 lowCpCoeffs ( 2.48196 0.0655633 -5.95894e-05 2.22036e-08 -1.43435e-12 -5391.51 16.9276 ); } } -CCL2F2_FREON-12 +CCl2F2_FREON-12 { specie { @@ -29704,7 +29704,7 @@ CH3S_Radical lowCpCoeffs ( 2.56437 0.0115796 -4.5012e-06 -5.02342e-10 6.95253e-13 13370.6 11.2505 ); } } -CHFCL2___FC-21 +CHFCl2___FC-21 { specie { @@ -30200,7 +30200,7 @@ C2H2Br2_trans lowCpCoeffs ( 3.8637 0.016965 -3.41692e-06 -1.08161e-08 6.58651e-12 10083.8 10.913 ); } } -SiCL2 +SiCl2 { specie { @@ -30440,7 +30440,7 @@ C4F8_CY lowCpCoeffs ( -6.40876 0.117788 -0.000157354 1.1578e-07 -3.71123e-11 -184189 56.1863 ); } } -CHCL3_Chloroform +CHCl3_Chloroform { specie { @@ -30584,7 +30584,7 @@ CH3-NH-NH2 lowCpCoeffs ( 3.36546 0.00916487 4.07415e-05 -6.18271e-08 2.62064e-11 11498.2 9.75315 ); } } -SCL +SCl { specie { @@ -31224,7 +31224,7 @@ C24H17 lowCpCoeffs ( -16.409 0.226724 -0.000140015 -2.78751e-09 2.47131e-11 70999.3 110.51 ); } } -BCL2 +BCl2 { specie { @@ -31464,7 +31464,7 @@ CI lowCpCoeffs ( 1.89139 0.0167386 -3.68508e-05 3.50616e-08 -1.22019e-11 67533.2 14.609 ); } } -C12H6CL2O2 +C12H6Cl2O2 { specie { @@ -31512,7 +31512,7 @@ C13H10O__Benzoph lowCpCoeffs ( 2.03306 0.0530785 0.000104699 -1.89967e-07 8.33778e-11 4094.98 22.7448 ); } } -C2H2CL2_Equilibriu +C2H2Cl2_Equilibriu { specie { @@ -31544,7 +31544,7 @@ HNO2+_cis____HF2 lowCpCoeffs ( 2.63706 0.0102578 -5.14296e-06 -5.04116e-10 9.47515e-13 120845 12.4287 ); } } -CBR +CBr { specie { @@ -31624,7 +31624,7 @@ H2Sn(C2H5)2 lowCpCoeffs ( 5.22643 0.0383917 2.00663e-05 -5.18249e-08 2.32704e-11 3442.92 7.61235 ); } } -AL2O3(b) +Al2O3(b) { specie { @@ -31672,7 +31672,7 @@ MgSiO3(III) lowCpCoeffs 7 { 0 }; } } -C5H7CL2 +C5H7Cl2 { specie { @@ -31736,7 +31736,7 @@ HCCNO2 lowCpCoeffs ( 1.34403 0.0333183 -3.93939e-05 2.41125e-08 -5.90505e-12 31935.8 18.7891 ); } } -S2CL2 +S2Cl2 { specie { @@ -31944,7 +31944,7 @@ C4H9O_DiEthyl_Et lowCpCoeffs ( 7.25386 -0.000750391 0.000104998 -1.35171e-07 5.26869e-11 -8118.19 -0.573033 ); } } -C2BR6 +C2Br6 { specie { @@ -32248,7 +32248,7 @@ C4H8O2_DIOXANE lowCpCoeffs ( 4.81265 -0.00385996 0.000125372 -1.60862e-07 6.33257e-11 -37571.3 6.04153 ); } } -ALO +AlO { specie { @@ -32392,7 +32392,7 @@ NO2- lowCpCoeffs ( 3.09784 0.00370486 5.92941e-06 -1.09497e-08 4.62722e-12 -24155.4 9.48237 ); } } -C2HBR4_1,1,2,2 +C2HBr4_1,1,2,2 { specie { @@ -32424,7 +32424,7 @@ F2+ lowCpCoeffs ( 3.96417 -0.000599836 4.03663e-06 -4.74261e-09 1.76772e-12 181724 2.80862 ); } } -CF2CL-CHCLF_123a +CF2Cl-CHClF_123a { specie { @@ -32456,7 +32456,7 @@ COOH lowCpCoeffs ( 2.92208 0.00762454 3.29884e-06 -1.07135e-08 5.11587e-12 -23028.2 11.2926 ); } } -CH3COCL_Acetyl-CL +CH3COCl_Acetyl-Cl { specie { @@ -32472,7 +32472,7 @@ CH3COCL_Acetyl-CL lowCpCoeffs ( 3.9884 0.0126777 7.80939e-06 -1.82292e-08 7.97984e-12 -30830 8.16676 ); } } -NE +Ne { specie { @@ -33048,7 +33048,7 @@ C2H5O-__CH3C*HOH- lowCpCoeffs ( 2.73686 0.0206277 -7.16876e-06 -3.02068e-09 2.28832e-12 -6393.69 12.5982 ); } } -C12H4CL6O2__tric +C12H4Cl6O2__tric { specie { @@ -33064,7 +33064,7 @@ C12H4CL6O2__tric lowCpCoeffs ( 3.28452 0.141319 -0.000138658 5.99059e-08 -7.31751e-12 -30439.2 19.9985 ); } } -COCL +COCl { specie { @@ -33400,7 +33400,7 @@ C4H10_isobutane lowCpCoeffs ( 4.45479 0.00826059 8.29886e-05 -1.14648e-07 4.6457e-11 -18459.4 4.92741 ); } } -C12H5CL5O2_PD +C12H5Cl5O2_PD { specie { @@ -33592,7 +33592,7 @@ MgSO4(I) lowCpCoeffs 7 { 0 }; } } -C2HFCL2_equilibr +C2HFCl2_equilibr { specie { @@ -33800,7 +33800,7 @@ C18H36O2_etPalmita lowCpCoeffs ( 0.607765 0.187616 -4.8932e-05 -5.75354e-08 3.32268e-11 -96555.9 43.5519 ); } } -COFCL +COFCl { specie { @@ -33896,7 +33896,7 @@ C6H6+_Benzene_ion lowCpCoeffs ( -2.36188 0.050756 -2.00023e-05 -1.27434e-08 9.63134e-12 116788 33.7617 ); } } -BRCN +BrCN { specie { @@ -33976,7 +33976,7 @@ C8H7___i-styryl lowCpCoeffs ( 0.595576 0.0431716 3.39695e-05 -8.55153e-08 4.02635e-11 41975.6 25.7012 ); } } -GeCL +GeCl { specie { @@ -33992,7 +33992,7 @@ GeCL lowCpCoeffs ( 2.72445 0.00895175 -1.25463e-05 6.75349e-09 -1.04008e-12 7190.16 11.8835 ); } } -CHCLF2__HCFC-22 +CHClF2__HCFC-22 { specie { @@ -34632,7 +34632,7 @@ C19H36O2_meOleic lowCpCoeffs ( 1.03901 0.189498 -4.90209e-05 -6.24649e-08 3.76956e-11 -82267.1 52.4855 ); } } -MgCL2 +MgCl2 { specie { @@ -34696,7 +34696,7 @@ C6H6_1,3-Butadie lowCpCoeffs ( 0.744284 0.0472659 -2.19464e-05 -9.84219e-09 9.27386e-12 39556.6 21.8138 ); } } -MgCL2(cr) +MgCl2(cr) { specie { @@ -34744,7 +34744,7 @@ GeS2(II)(s) lowCpCoeffs ( 5.26457 0.0158411 -3.14864e-05 3.00355e-08 -1.04866e-11 -17420.7 -22.3062 ); } } -AL2O +Al2O { specie { @@ -34792,7 +34792,7 @@ Mg2SiO4(L) lowCpCoeffs 7 { 0 }; } } -SCL2+ +SCl2+ { specie { @@ -34888,7 +34888,7 @@ C2Cl5___Pentachl lowCpCoeffs ( 3.91975 0.0549683 -9.27441e-05 7.45661e-08 -2.32158e-11 -284.949 13.3912 ); } } -C2BR3 +C2Br3 { specie { @@ -35048,7 +35048,7 @@ C8H7___1,3,5,7_Cy lowCpCoeffs ( 0.221489 0.0439671 3.08077e-05 -8.02318e-08 3.77773e-11 58455.7 25.8576 ); } } -PBS(cr)__GALENA +PbS(cr)__GALENA { specie { @@ -35208,7 +35208,7 @@ C4H6Cl2_1,4-DiCl lowCpCoeffs ( 4.62931 0.0213074 4.38339e-05 -8.04356e-08 3.58875e-11 -8812.42 12.3975 ); } } -CHBr2CL +CHBr2Cl { specie { @@ -35272,7 +35272,7 @@ ClC2H4OH__ATcT_C lowCpCoeffs ( 3.29693 0.0155882 2.61101e-05 -4.87089e-08 2.16773e-11 -33904.2 13.6163 ); } } -ALBr +AlBr { specie { @@ -35336,7 +35336,7 @@ Na2O lowCpCoeffs ( 4.47778 0.0141517 -2.77158e-05 2.4968e-08 -8.46423e-12 -3756.21 3.92862 ); } } -CHCL +CHCl { specie { @@ -35416,7 +35416,7 @@ C4F6_CycloButene lowCpCoeffs ( 4.2381 0.0498 -4.01139e-05 9.85389e-09 1.49299e-12 -148774 8.3064 ); } } -C24CL12_Coronene +C24Cl12_Coronene { specie { @@ -35672,7 +35672,7 @@ C7H8__1,6-diyne lowCpCoeffs ( 2.65094 0.0475342 -6.58275e-06 -2.70985e-08 1.531e-11 44797.6 14.6492 ); } } -CHCL2 +CHCl2 { specie { @@ -35784,7 +35784,7 @@ B3O3F3 lowCpCoeffs ( 2.25601 0.046567 -3.26831e-05 1.27816e-09 5.045e-12 -289030 16.0606 ); } } -PbCL +PbCl { specie { @@ -35832,7 +35832,7 @@ C10_linear_triple lowCpCoeffs ( 3.4855 0.0640662 -9.35342e-05 7.56085e-08 -2.48799e-11 206209 10.6203 ); } } -C2CL2F4__FC-114 +C2Cl2F4__FC-114 { specie { @@ -35928,7 +35928,7 @@ C7H5NS_Benzothiaz lowCpCoeffs ( -0.923877 0.0491355 1.97405e-05 -7.21022e-08 3.54777e-11 22598.7 30.7415 ); } } -ALCL2 +AlCl2 { specie { @@ -36200,7 +36200,7 @@ HNO3+ lowCpCoeffs ( 0.696075 0.0308976 -4.05429e-05 2.68505e-08 -7.08467e-12 122156 22.6095 ); } } -CCLF +CClF { specie { @@ -36408,12 +36408,12 @@ C3H7NO3_NPN lowCpCoeffs ( 4.69954 0.0174527 6.53066e-05 -9.90515e-08 4.08918e-11 -24608.3 11.0308 ); } } -AIR +air { specie { nMoles 1; - molWeight 0; + molWeight 28.9644; } thermodynamics { @@ -36808,7 +36808,7 @@ CH2O+_Fornald_cati lowCpCoeffs ( 2.99008 0.00405957 7.18536e-06 -1.01674e-08 3.74118e-12 112947 8.64302 ); } } -C12H6CL2O +C12H6Cl2O { specie { @@ -36952,7 +36952,7 @@ Na2O(L) lowCpCoeffs 7 { 0 }; } } -CH2BRCOOH +CH2BrCOOH { specie { From e39f88299d7eaac8ae506ea1646c3a42b5497924 Mon Sep 17 00:00:00 2001 From: Chris Greenshields Date: Sat, 8 Aug 2015 17:50:38 +0100 Subject: [PATCH 03/70] Corrected names of compounds in thermoData to use upper/lower case in accordance with standard symbols for chemical elements. For example, Cl for Chlorine (not CL), Ar for Argon (not AR), Al, Ne, Si, Pb, etc --- etc/thermoData/thermoData | 492 +++++++++++++++++++------------------- 1 file changed, 246 insertions(+), 246 deletions(-) diff --git a/etc/thermoData/thermoData b/etc/thermoData/thermoData index 057c9557fc..dddc4e85f7 100644 --- a/etc/thermoData/thermoData +++ b/etc/thermoData/thermoData @@ -152,7 +152,7 @@ Pb- lowCpCoeffs ( 2.5 0 0 0 0 17762.3 8.23513 ); } } -GeCL4 +GeCl4 { specie { @@ -536,7 +536,7 @@ F2O-__FOF- lowCpCoeffs ( 4.64786 0.0100535 -1.79176e-05 1.47983e-08 -4.6499e-12 -25825.4 3.76539 ); } } -CCL +CCl { specie { @@ -552,7 +552,7 @@ CCL lowCpCoeffs ( 3.76699 -0.00149298 9.61147e-06 -1.27138e-08 5.2737e-12 50911.8 5.66471 ); } } -ALCL+ +AlCl+ { specie { @@ -584,7 +584,7 @@ C20H36O2_EtLinolea lowCpCoeffs ( -1.31454 0.212235 -8.58818e-05 -3.39348e-08 2.87278e-11 -71080.7 58.9753 ); } } -CL2O__Cl-O-Cl +Cl2O__Cl-O-Cl { specie { @@ -616,7 +616,7 @@ C6H8O_3,4DiMeFuran lowCpCoeffs ( 2.41515 0.0320931 4.3306e-05 -8.36935e-08 3.70127e-11 -14574.6 14.9425 ); } } -NH4CLO4(II) +NH4ClO4(II) { specie { @@ -904,7 +904,7 @@ C60 lowCpCoeffs ( -33.5791 0.428444 -0.000317123 4.75463e-08 2.76777e-11 304651 148.329 ); } } -HCL +HCl { specie { @@ -1000,7 +1000,7 @@ HNO2_equil__ATcT lowCpCoeffs ( 3.21416 0.00812778 1.65999e-06 -9.52815e-09 4.87131e-12 -10783.1 9.822 ); } } -FeCL3(L) +FeCl3(L) { specie { @@ -1016,7 +1016,7 @@ FeCL3(L) lowCpCoeffs ( 16.1029 0 0 0 0 -48492 -67.1135 ); } } -C3H2BR2__1,3_Dib +C3H2Br2__1,3_Dib { specie { @@ -1048,7 +1048,7 @@ C4H8N8O8_HMX lowCpCoeffs ( 8.14013 0.0833154 2.72628e-05 -9.98161e-08 4.69226e-11 16398.6 -3.22779 ); } } -SnCL4 +SnCl4 { specie { @@ -1112,7 +1112,7 @@ PS lowCpCoeffs ( 3.4687 0.00449701 -8.42505e-06 7.47111e-09 -2.51772e-12 18049.7 7.36114 ); } } -BCL3 +BCl3 { specie { @@ -1416,7 +1416,7 @@ C2H4O2_HG(O)OCH3 lowCpCoeffs ( 5.96757 -0.00938085 7.07648e-05 -8.29932e-08 3.13523e-11 -44871 0.750341 ); } } -B3O3CL3 +B3O3Cl3 { specie { @@ -1432,7 +1432,7 @@ B3O3CL3 lowCpCoeffs ( 3.59422 0.0505755 -4.66182e-05 1.48922e-08 5.70497e-13 -199700 12.0898 ); } } -C3CL4_PerClAllene +C3Cl4_PerClAllene { specie { @@ -1448,7 +1448,7 @@ C3CL4_PerClAllene lowCpCoeffs ( 2.89989 0.0562603 -9.46435e-05 7.87159e-08 -2.55213e-11 13576.3 15.0009 ); } } -AL2O3(L) +Al2O3(L) { specie { @@ -1592,7 +1592,7 @@ C2Cl3F3_FC-113A lowCpCoeffs ( 2.5428 0.0608765 -8.62331e-05 6.07755e-08 -1.7269e-11 -94117.6 15.9691 ); } } -C12H9CL +C12H9Cl { specie { @@ -1672,7 +1672,7 @@ C8H7_C6H4CH=CH2 lowCpCoeffs ( 1.17831 0.0340766 5.85066e-05 -1.10953e-07 4.95223e-11 46141.5 23.6053 ); } } -MgCLF +MgClF { specie { @@ -1992,7 +1992,7 @@ C4H6__1,2-butadi lowCpCoeffs ( 2.90828 0.0179025 2.61487e-05 -4.81599e-08 2.11296e-11 17592.9 12.3118 ); } } -CuCL +CuCl { specie { @@ -2024,7 +2024,7 @@ SO- lowCpCoeffs ( 3.65351 0.00228026 -2.55566e-06 1.37405e-09 -2.7867e-13 -13915.6 5.50813 ); } } -PbCL2 +PbCl2 { specie { @@ -2168,7 +2168,7 @@ SB(CH3)2 lowCpCoeffs ( 4.74742 0.012719 1.70266e-05 -2.86489e-08 1.20242e-11 15230.4 7.86383 ); } } -BF2CL +BF2Cl { specie { @@ -2248,7 +2248,7 @@ C4H6O2_Crotonic_ac lowCpCoeffs ( 3.40323 0.0269846 2.63698e-05 -5.87467e-08 2.69692e-11 -46024.4 13.1928 ); } } -BOCL +BOCl { specie { @@ -2392,7 +2392,7 @@ C5H11,pentyl lowCpCoeffs ( 7.17405 0.00380923 0.00010438 -1.39635e-07 5.60398e-11 2528.72 -1.18869 ); } } -ALBr2 +AlBr2 { specie { @@ -2472,7 +2472,7 @@ HS2__RRHO lowCpCoeffs ( 2.96324 0.00855502 -1.00388e-05 6.25269e-09 -1.52826e-12 51449.8 11.58 ); } } -AL +Al { specie { @@ -2680,7 +2680,7 @@ PH2- lowCpCoeffs ( 3.95759 -0.000728834 5.13055e-06 -3.73172e-09 8.41295e-13 -2300.28 2.15723 ); } } -C12H5O3CL4_DOH2 +C12H5O3Cl4_DOH2 { specie { @@ -2728,7 +2728,7 @@ C22H44O2_Behenic lowCpCoeffs ( 25.149 -0.0104152 0.000584232 -7.54109e-07 2.97753e-10 -112513 -54.9776 ); } } -AL2 +Al2 { specie { @@ -3064,7 +3064,7 @@ HCNO+_Fulminic_cat lowCpCoeffs ( 1.1113 0.0257273 -3.99372e-05 3.18403e-08 -9.91911e-12 145418 15.4371 ); } } -CH3CL +CH3Cl { specie { @@ -3224,7 +3224,7 @@ C8H18(L)_isooctane lowCpCoeffs ( 17.5199 0.0157484 7.35947e-05 -6.10398e-10 4.70619e-13 -37742.3 -68.3211 ); } } -CBrCL2F___11B1 +CBrCl2F___11B1 { specie { @@ -3464,7 +3464,7 @@ Si+ lowCpCoeffs ( 4.23261 -0.00743109 1.31426e-05 -1.07436e-08 3.34175e-12 148410 -2.74005 ); } } -SiCL4 +SiCl4 { specie { @@ -3512,7 +3512,7 @@ SiO2(b-qz) lowCpCoeffs ( 29.6202 -0.0476273 2.62543e-05 0 0 -122857 -156.169 ); } } -FeCL2(S) +FeCl2(S) { specie { @@ -3624,7 +3624,7 @@ C4H4N2_PYRIMIDINE lowCpCoeffs ( 1.63714 0.0119774 6.83832e-05 -1.0465e-07 4.42186e-11 22212.5 18.6564 ); } } -C3BR3_Allene_Rad. +C3Br3_Allene_Rad. { specie { @@ -3672,7 +3672,7 @@ H2O+ lowCpCoeffs ( 4.02466 -0.00108851 5.13577e-06 -4.40028e-09 1.40727e-12 116896 0.699969 ); } } -Fe2CL6 +Fe2Cl6 { specie { @@ -3720,7 +3720,7 @@ BI2 lowCpCoeffs ( 3.3065 0.0158184 -2.88094e-05 2.45287e-08 -7.96353e-12 27157.1 14.9424 ); } } -C2HCLF_1,1-CLF +C2HClF_1,1-ClF { specie { @@ -3752,7 +3752,7 @@ Mg2F4 lowCpCoeffs ( 1.51049 0.0696575 -0.000139294 1.2747e-07 -4.37228e-11 -209218 16.3106 ); } } -C6H2CL3O_RAD +C6H2Cl3O_RAD { specie { @@ -3816,7 +3816,7 @@ BiF2 lowCpCoeffs ( 3.10494 0.0151822 -2.53454e-05 1.9977e-08 -6.06776e-12 -25510.8 13.5101 ); } } -ALH3(a)_hexagonal +AlH3(a)_hexagonal { specie { @@ -4040,7 +4040,7 @@ C8H12_3,6-Dimeth lowCpCoeffs ( 3.35348 0.0295908 8.59569e-05 -1.33332e-07 5.53072e-11 3491.85 11.6563 ); } } -CCL2F-CHF2 +CCl2F-CHF2 { specie { @@ -4248,7 +4248,7 @@ Ca+ lowCpCoeffs ( 2.5 0 0 0 0 92324.2 5.07768 ); } } -FeCL2 +FeCl2 { specie { @@ -4280,7 +4280,7 @@ C12H8_Acenaphtyl lowCpCoeffs ( -2.14922 0.0589101 6.42492e-05 -1.41294e-07 6.47477e-11 28938 33.6791 ); } } -PF3CL2 +PF3Cl2 { specie { @@ -4328,7 +4328,7 @@ O2_singlet lowCpCoeffs ( 3.78535 -0.00321929 1.12323e-05 -1.17254e-08 4.1766e-12 10292.3 3.2732 ); } } -ALF+ +AlF+ { specie { @@ -4728,7 +4728,7 @@ CO2- lowCpCoeffs ( 2.49677 0.00870769 -4.87281e-06 -4.90572e-10 9.38694e-13 -42687.4 9.97856 ); } } -PCL3 +PCl3 { specie { @@ -4984,7 +4984,7 @@ F2H-____FHF- lowCpCoeffs ( 3.32548 0.00415755 3.33684e-06 -7.76225e-09 3.38752e-12 -87832.1 7.32348 ); } } -C6H3CL3O_TriClPhen +C6H3Cl3O_TriClPhen { specie { @@ -5608,7 +5608,7 @@ C2H2FCl_1,1-FCl lowCpCoeffs ( 0.912416 0.0311142 -3.24491e-05 1.67416e-08 -3.16508e-12 -21292.1 20.903 ); } } -AL(L) +Al(L) { specie { @@ -5784,7 +5784,7 @@ C3F7_CF3CF*CF3_M lowCpCoeffs ( 3.14242 0.0603443 -6.17598e-05 2.7938e-08 -4.02551e-12 -165147 16.6898 ); } } -C12H4CL6O2_BIFENYL +C12H4Cl6O2_BIFENYL { specie { @@ -5832,7 +5832,7 @@ CH2OH+ lowCpCoeffs ( 3.54817 -0.00288791 2.98391e-05 -3.33578e-08 1.20141e-11 85029.7 7.01729 ); } } -PCL2- +PCl2- { specie { @@ -6232,7 +6232,7 @@ C10H20_3-decene- lowCpCoeffs ( 2.73154 0.0788863 2.51642e-05 -8.5251e-08 3.92428e-11 -20689.8 25.7334 ); } } -C3H5Cl__CHCL=CHCH3 +C3H5Cl__CHCl=CHCH3 { specie { @@ -6360,7 +6360,7 @@ C lowCpCoeffs ( 2.55424 -0.000321538 7.33792e-07 -7.32235e-10 2.66521e-13 85442.7 4.53131 ); } } -PbCL3 +PbCl3 { specie { @@ -6584,7 +6584,7 @@ C12H7_Acenaphtynyl lowCpCoeffs ( -2.23704 0.0620074 4.69636e-05 -1.20874e-07 5.68319e-11 60886.8 33.8046 ); } } -C5H3CL3_CY-1,2,4CL +C5H3Cl3_CY-1,2,4Cl { specie { @@ -6616,7 +6616,7 @@ C3D6_Cyclopropan lowCpCoeffs ( -1.18501 0.0361683 -2.53517e-06 -2.83415e-08 1.57552e-11 2767.63 26.5463 ); } } -CL2O2 +Cl2O2 { specie { @@ -6648,7 +6648,7 @@ PH3+ lowCpCoeffs ( 2.49088 0.00917665 -7.25623e-06 4.81735e-09 -1.58795e-12 115032 9.37716 ); } } -MgAL2O4(cr) +MgAl2O4(cr) { specie { @@ -6696,7 +6696,7 @@ NO3 lowCpCoeffs ( 2.17359 0.0104903 1.10473e-05 -2.81562e-08 1.36584e-11 7812.91 14.6022 ); } } -SiCL +SiCl { specie { @@ -6760,7 +6760,7 @@ C6H4O2__O=C6H4=O lowCpCoeffs ( 0.856753 0.0415771 4.09304e-06 -4.07329e-08 2.08924e-11 -16679.3 21.4023 ); } } -C2H3CLO2 +C2H3ClO2 { specie { @@ -6808,7 +6808,7 @@ Hg(L) lowCpCoeffs ( 3.68613 -0.000884371 -2.58545e-06 8.12482e-09 -5.52476e-12 -1050.3 -11.5403 ); } } -C12H4CL5O2_Radic +C12H4Cl5O2_Radic { specie { @@ -6920,7 +6920,7 @@ C4H8O2_Butyricacid lowCpCoeffs ( 6.55569 0.00119881 9.25041e-05 -1.19594e-07 4.69862e-11 -57428.4 3.36227 ); } } -CF3-CHCLF__FC-124 +CF3-CHClF__FC-124 { specie { @@ -6952,7 +6952,7 @@ Ag lowCpCoeffs ( 2.5 0 0 0 0 33520 6.56282 ); } } -ALF2 +AlF2 { specie { @@ -7048,7 +7048,7 @@ C5H10__2MB-3-ene lowCpCoeffs ( 7.22291 -0.00273953 0.000104969 -1.31727e-07 5.12971e-11 -6107.68 -1.8469 ); } } -C2BR5 +C2Br5 { specie { @@ -7080,7 +7080,7 @@ C6H2Cl3O3_BiCy lowCpCoeffs ( 0.82596 0.0897047 -8.89846e-05 3.66349e-08 -3.29896e-12 -36.1541 24.2683 ); } } -CBrCLF2 +CBrClF2 { specie { @@ -7128,7 +7128,7 @@ C8H5_C6H5-CC* lowCpCoeffs ( 1.77838 0.0324194 3.85016e-05 -8.03842e-08 3.6269e-11 76600.4 19.3639 ); } } -COHCL2___Radical +COHCl2___Radical { specie { @@ -7208,7 +7208,7 @@ C12H20O10_Cellobi lowCpCoeffs ( 8.32198 0.0628814 0.000271753 -4.29459e-07 1.80191e-10 -174415 -4.13432 ); } } -C5H7CL +C5H7Cl { specie { @@ -7560,7 +7560,7 @@ CO2_cy__C(OO) lowCpCoeffs ( 3.18456 0.00536293 2.20597e-06 -8.41227e-09 4.16779e-12 21632.5 8.74099 ); } } -PbCL4 +PbCl4 { specie { @@ -7592,7 +7592,7 @@ C20H40O2_etStearat lowCpCoeffs ( -2.70218 0.226825 -8.75531e-05 -4.39254e-08 3.47715e-11 -101728 60.8589 ); } } -PCL +PCl { specie { @@ -7640,7 +7640,7 @@ C2Cl4_Tetrachlor lowCpCoeffs ( 3.11949 0.0449195 -7.36241e-05 5.96895e-08 -1.89904e-11 -4918.58 12.6542 ); } } -ALO- +AlO- { specie { @@ -7752,7 +7752,7 @@ CHF3__FLUOROFORM lowCpCoeffs ( 2.73539 0.00872479 1.74822e-05 -3.21505e-08 1.41695e-11 -84684 12.488 ); } } -BrCL +BrCl { specie { @@ -8184,7 +8184,7 @@ C6H10O5_Levogluco lowCpCoeffs ( 1.02548 0.0539526 5.79178e-05 -1.24491e-07 5.63562e-11 -97953 24.8253 ); } } -PFCL- +PFCl- { specie { @@ -8248,7 +8248,7 @@ s-1-C10H7C*O lowCpCoeffs ( 0.247025 0.0623078 3.25269e-05 -9.98773e-08 4.79264e-11 18078.8 27.46 ); } } -CH2CLF__GC-31 +CH2ClF__GC-31 { specie { @@ -8344,7 +8344,7 @@ C4H8_Cyclobutan lowCpCoeffs ( 3.14397 -0.00504252 0.000120645 -1.5841e-07 6.38394e-11 1919.48 10.6618 ); } } -DCL +DCl { specie { @@ -8584,7 +8584,7 @@ C8H15_1-octenyl- lowCpCoeffs ( 3.9658 0.0500732 4.58634e-05 -9.55246e-08 4.20969e-11 9477.34 19.0962 ); } } -SiCL3 +SiCl3 { specie { @@ -8952,7 +8952,7 @@ Cr7C3(S) lowCpCoeffs ( 1.2648 0.135086 -0.000236887 1.97375e-07 -6.14407e-11 -23973 -14.4012 ); } } -FeCL +FeCl { specie { @@ -9064,7 +9064,7 @@ C6H7+_C5H4-1-CH3 lowCpCoeffs ( -1.46109 0.0501602 -1.7565e-05 -1.40099e-08 9.74331e-12 119212 31.9146 ); } } -PFCL2 +PFCl2 { specie { @@ -9176,7 +9176,7 @@ SB(s) lowCpCoeffs ( 2.12274 0.00603818 -1.41051e-05 1.52518e-08 -5.38507e-12 -804.253 -7.91696 ); } } -CCLF2 +CClF2 { specie { @@ -9528,7 +9528,7 @@ NO2+ lowCpCoeffs ( 3.56214 0.00343629 -1.19401e-07 -1.31592e-09 5.01139e-13 114780 7.19236 ); } } -C2H3CL +C2H3Cl { specie { @@ -9576,7 +9576,7 @@ Fe(CO)5 lowCpCoeffs ( 1.32844 0.114541 -0.00022444 2.11015e-07 -7.45587e-11 -91425.7 19.3738 ); } } -CHCLF +CHClF { specie { @@ -9768,7 +9768,7 @@ Cr3C2(S) lowCpCoeffs ( -1.6814 0.0744936 -0.00012215 9.39506e-08 -2.71337e-11 -12169 2.29813 ); } } -PCL5 +PCl5 { specie { @@ -9832,7 +9832,7 @@ C6H5NO_Nitrosobe lowCpCoeffs ( 1.68039 0.0292539 5.20478e-05 -9.72307e-08 4.29288e-11 21733.6 20.1972 ); } } -CCLF3___FC-13 +CClF3___FC-13 { specie { @@ -9992,7 +9992,7 @@ C10H8__AZULENE lowCpCoeffs ( -0.627409 0.0405369 8.4064e-05 -1.5093e-07 6.63559e-11 31574.8 30.3043 ); } } -PF2CL3 +PF2Cl3 { specie { @@ -10024,7 +10024,7 @@ C8_linear_triplet lowCpCoeffs ( 3.14179 0.0514027 -7.82216e-05 6.51159e-08 -2.18045e-11 179419 5.9977 ); } } -CCL3O* +CCl3O* { specie { @@ -10088,7 +10088,7 @@ C3H6O2_EthylFormat lowCpCoeffs ( 5.59041 0.00242724 6.61618e-05 -8.61264e-08 3.38174e-11 -47569.9 4.84087 ); } } -C6HCL3OH__3-YL_RAD +C6HCl3OH__3-YL_RAD { specie { @@ -10136,7 +10136,7 @@ CCl3 lowCpCoeffs ( 2.66358 0.0271296 -4.42403e-05 3.46851e-08 -1.05867e-11 6882.02 14.1173 ); } } -GeCL3 +GeCl3 { specie { @@ -10168,7 +10168,7 @@ C14H6N6O12_HNS lowCpCoeffs ( 7.35142 0.152248 -3.6908e-06 -1.32914e-07 7.04139e-11 19976 6.96546 ); } } -SiHCL3 +SiHCl3 { specie { @@ -10456,7 +10456,7 @@ C2H2_acetylene lowCpCoeffs ( 0.80868 0.0233616 -3.55172e-05 2.80153e-08 -8.50075e-12 26429 13.9397 ); } } -ALF3 +AlF3 { specie { @@ -10952,7 +10952,7 @@ C2H2O2__HOCCOH lowCpCoeffs ( 4.39325 0.0178016 -1.81564e-05 1.11665e-08 -2.9637e-12 -5323.32 9.51277 ); } } -C2HCLF2-1,1 +C2HClF2-1,1 { specie { @@ -10968,7 +10968,7 @@ C2HCLF2-1,1 lowCpCoeffs ( 2.04804 0.0295909 -2.80654e-05 1.12979e-08 -1.01686e-12 -41870.5 17.0867 ); } } -ClO2___CLOO*___H +ClO2___ClOO*___H { specie { @@ -10984,7 +10984,7 @@ ClO2___CLOO*___H lowCpCoeffs ( 4.26695 0.00747999 -1.15233e-05 9.93421e-09 -3.48897e-12 10707.3 7.19227 ); } } -SO2CL2 +SO2Cl2 { specie { @@ -11496,7 +11496,7 @@ C5H8O2_MeCrotanoat lowCpCoeffs ( 5.79381 0.0245644 3.60443e-05 -6.23879e-08 2.61793e-11 -44636.7 4.57237 ); } } -PFCL4 +PFCl4 { specie { @@ -11992,7 +11992,7 @@ D2O2 lowCpCoeffs ( 3.99336 0.00303683 1.02968e-05 -1.60577e-08 6.83692e-12 -18743.3 5.12865 ); } } -CHCL=CH* +CHCl=CH* { specie { @@ -12104,7 +12104,7 @@ C4H4__1-butene-3 lowCpCoeffs ( 1.37369 0.0288801 -1.46864e-05 -3.91045e-09 4.78134e-12 33063.3 17.5941 ); } } -HCLO2 +HClO2 { specie { @@ -12200,7 +12200,7 @@ O+ lowCpCoeffs ( 2.5 0 0 0 0 187935 4.39338 ); } } -C12H5CL4O3_Rad +C12H5Cl4O3_Rad { specie { @@ -12264,7 +12264,7 @@ C2H5O_CH3CH*OH lowCpCoeffs ( 4.22283 0.00512175 3.48387e-05 -4.91944e-08 2.01184e-11 -8356.22 8.01676 ); } } -C3H3Cl_3CyCLPropen +C3H3Cl_3CyClPropen { specie { @@ -12312,7 +12312,7 @@ BH lowCpCoeffs ( 3.54452 -0.000231822 -1.32913e-07 2.13394e-09 -1.32335e-12 52920.3 0.530536 ); } } -B2CL4 +B2Cl4 { specie { @@ -12664,7 +12664,7 @@ C4H6O2_Diacetyl lowCpCoeffs ( 5.68608 0.0155041 3.82144e-05 -5.99463e-08 2.47932e-11 -41762.7 4.02905 ); } } -AL2O2 +Al2O2 { specie { @@ -12760,7 +12760,7 @@ Cr(OH)6 lowCpCoeffs ( -5.65718 0.136404 -0.000222736 1.74482e-07 -5.23661e-11 -125010 44.361 ); } } -MgCL+ +MgCl+ { specie { @@ -12872,7 +12872,7 @@ SbCl_singlet lowCpCoeffs ( 2.4133 0.0128929 -2.44407e-05 1.98759e-08 -5.99572e-12 20273.6 13.1774 ); } } -C2HBR4_1,1,1,2 +C2HBr4_1,1,1,2 { specie { @@ -12984,7 +12984,7 @@ C2H5O-__Ethoxy_a lowCpCoeffs ( 3.88372 0.00362649 3.51129e-05 -4.19768e-08 1.49671e-11 -23727.9 7.57799 ); } } -C12H4CL5O2_2p,4, +C12H4Cl5O2_2p,4, { specie { @@ -13144,7 +13144,7 @@ C5H11,t-pentyl lowCpCoeffs ( 6.44629 -0.00954232 0.000137892 -1.69242e-07 6.53098e-11 1508.39 5.43062 ); } } -PCL2 +PCl2 { specie { @@ -13464,7 +13464,7 @@ C6H lowCpCoeffs ( 0.905835 0.0607761 -0.000112134 1.02799e-07 -3.57814e-11 118105 17.5981 ); } } -C2CL3_RAD +C2Cl3_RAD { specie { @@ -13512,7 +13512,7 @@ CH2Br-CH2Br lowCpCoeffs ( 4.62116 0.00941442 3.26665e-05 -5.17217e-08 2.19246e-11 -6503.17 9.40527 ); } } -ALH2 +AlH2 { specie { @@ -14184,7 +14184,7 @@ C2H3O_Oxyrane_Rad lowCpCoeffs ( 3.58349 -0.00602276 6.32427e-05 -8.18541e-08 3.30445e-11 18568.1 9.59726 ); } } -S2CL +S2Cl { specie { @@ -14232,7 +14232,7 @@ NOH+_cation lowCpCoeffs ( 4.08416 -0.00241926 1.18224e-05 -1.16756e-08 3.86465e-12 138736 4.14404 ); } } -C3H2CL2__1,2_Dic +C3H2Cl2__1,2_Dic { specie { @@ -14344,7 +14344,7 @@ C2HF2__CHF=CF(E) lowCpCoeffs ( 3.0869 0.0160213 -7.49407e-06 -3.65235e-09 3.19176e-12 -6672.08 11.5974 ); } } -AL2O3(a) +Al2O3(a) { specie { @@ -14776,7 +14776,7 @@ Fe lowCpCoeffs ( 1.70744 0.0106339 -2.76118e-05 2.80918e-08 -1.0122e-11 49184.4 9.80811 ); } } -C2BR +C2Br { specie { @@ -14904,7 +14904,7 @@ s-1,5-C6H4__trans lowCpCoeffs ( 0.221633 0.0581529 -7.13934e-05 4.76726e-08 -1.28753e-11 60806.5 22.325 ); } } -CHBR +CHBr { specie { @@ -15048,7 +15048,7 @@ PO3 lowCpCoeffs ( 4.76937 0.00784394 3.34335e-06 -1.31052e-08 6.59556e-12 -55973.8 4.98978 ); } } -PF4CL +PF4Cl { specie { @@ -15288,7 +15288,7 @@ C32H13_OVALENYL lowCpCoeffs ( -9.14252 0.178117 4.87162e-05 -2.22438e-07 1.09692e-10 74571.6 65.7092 ); } } -C2CL2 +C2Cl2 { specie { @@ -15576,7 +15576,7 @@ ClO3___Chlorate lowCpCoeffs ( 1.54804 0.0255914 -3.27199e-05 1.9253e-08 -4.18676e-12 20946.5 18.7937 ); } } -AL(cr) +Al(cr) { specie { @@ -15656,7 +15656,7 @@ Mo(cr) lowCpCoeffs ( 1.32884 0.00982554 -2.1093e-05 2.0951e-08 -7.60703e-12 -684.365 -6.29287 ); } } -AL2O2+ +Al2O2+ { specie { @@ -15704,7 +15704,7 @@ NH2F lowCpCoeffs ( 4.43076 -0.00700448 3.24294e-05 -3.55242e-08 1.30599e-11 -10252.6 3.29678 ); } } -C2H4Cl_betaCLEthyl +C2H4Cl_betaClEthyl { specie { @@ -15784,7 +15784,7 @@ CO+ lowCpCoeffs ( 3.77062 -0.00201773 4.61082e-06 -2.99175e-09 6.06065e-13 149007 3.3813 ); } } -CH2CL2 +CH2Cl2 { specie { @@ -15896,7 +15896,7 @@ C12H8O2 lowCpCoeffs ( -1.48215 0.0751205 3.87198e-05 -1.19145e-07 5.69743e-11 -9056.11 32.9719 ); } } -CBRF3_FREON_1301 +CBrF3_FREON_1301 { specie { @@ -15976,7 +15976,7 @@ C18H34_1-Octadecy lowCpCoeffs ( -11.646 0.27397 -0.000297994 2.01809e-07 -5.91668e-11 -21318 96.8119 ); } } -C2HCL +C2HCl { specie { @@ -16136,7 +16136,7 @@ Ge2 lowCpCoeffs ( 1.86915 0.0207355 -4.51129e-05 4.06077e-08 -1.32217e-11 55553.6 15.6846 ); } } -C2H4O2CL2 +C2H4O2Cl2 { specie { @@ -16200,7 +16200,7 @@ C12H8Cl2O2_6,6-( lowCpCoeffs ( -5.72669 0.155871 -0.000158005 7.90551e-08 -1.57801e-11 -31851.6 56.0168 ); } } -AL(OH)2 +Al(OH)2 { specie { @@ -16216,7 +16216,7 @@ AL(OH)2 lowCpCoeffs ( 3.1217 0.0208986 -2.3495e-05 1.23528e-08 -2.11959e-12 -62732.6 11.1282 ); } } -CF2H-CCLF2_FC-124A +CF2H-CClF2_FC-124A { specie { @@ -16408,7 +16408,7 @@ C4H lowCpCoeffs ( 0.938093 0.038592 -6.86755e-05 6.13265e-08 -2.08966e-11 92312.3 16.501 ); } } -CLCLO +Cl2O { specie { @@ -16504,7 +16504,7 @@ C7H10_cyC5H9-CCH lowCpCoeffs ( 2.86273 0.0238049 8.02798e-05 -1.24667e-07 5.24739e-11 17577.4 16.0168 ); } } -ClO2___OCLO___HF +ClO2___OClO___HF { specie { @@ -16584,7 +16584,7 @@ NH2OH+ lowCpCoeffs ( 3.72525 0.00417577 9.81141e-06 -1.38336e-08 5.37208e-12 101394 6.30909 ); } } -MgCL +MgCl { specie { @@ -16824,7 +16824,7 @@ PH+ lowCpCoeffs ( 4.69912 -0.0050137 8.44515e-06 -5.45911e-09 1.2742e-12 146096 -1.93635 ); } } -C2HCL4_CHCl2-CCL2 +C2HCl4_CHCl2-CCl2 { specie { @@ -17256,7 +17256,7 @@ BF2 lowCpCoeffs ( 3.76866 0.00206633 8.29846e-06 -1.31415e-08 5.49423e-12 -61332.3 7.37107 ); } } -NH4CL(II) +NH4Cl(II) { specie { @@ -17304,7 +17304,7 @@ C7H5NO_Benzoxazole lowCpCoeffs ( -0.249438 0.0355983 5.64045e-05 -1.10126e-07 4.93628e-11 1629.13 28.0949 ); } } -Cu3CL3 +Cu3Cl3 { specie { @@ -17944,7 +17944,7 @@ C10H10_3-meIndene lowCpCoeffs ( 1.10114 0.0421733 8.14199e-05 -1.45129e-07 6.32748e-11 18168 22.5602 ); } } -C2H5CLO2 +C2H5ClO2 { specie { @@ -18120,7 +18120,7 @@ MgO(cr) lowCpCoeffs ( 78.7549 -0.528711 0.00124188 -1.22847e-06 4.37279e-10 -81264.3 -328.879 ); } } -C3H3Cl_CH2CL-CCH +C3H3Cl_CH2Cl-CCH { specie { @@ -18184,7 +18184,7 @@ CBr4 lowCpCoeffs ( 5.10359 0.0339593 -6.24045e-05 5.36484e-08 -1.7571e-11 9691.51 1.31944 ); } } -BAO(G) +BaO(G) { specie { @@ -18328,7 +18328,7 @@ NITROPROPYLENE_C lowCpCoeffs ( 3.65176 0.0201896 3.27505e-05 -5.72328e-08 2.41049e-11 -972.583 11.8667 ); } } -BCL +BCl { specie { @@ -18504,7 +18504,7 @@ Br2(cr) lowCpCoeffs ( 9.12519 -0.0826112 0.000699829 -2.40834e-06 3.21096e-09 -3304.08 -30.1719 ); } } -CLO3F +ClO3F { specie { @@ -18632,7 +18632,7 @@ T_Tritium__(g) lowCpCoeffs ( 2.5 -4.39695e-07 2.02543e-09 -2.95668e-12 1.35888e-15 26119.9 1.19728 ); } } -NH4CLO4(I) +NH4ClO4(I) { specie { @@ -18696,7 +18696,7 @@ CNN+ lowCpCoeffs ( 3.93138 0.0075873 -8.55735e-06 5.55474e-09 -1.58157e-12 196345 4.04892 ); } } -C4CL6_Butadiene +C4Cl6_Butadiene { specie { @@ -18760,7 +18760,7 @@ CH5N2__CH2*NHNH2 lowCpCoeffs ( 2.31544 0.0218627 -3.68464e-06 -1.3271e-08 8.00413e-12 30774.4 15.0726 ); } } -PF2CL +PF2Cl { specie { @@ -18920,7 +18920,7 @@ MgF2(cr)I lowCpCoeffs ( 3.15877 0.00196088 0.000105362 -2.77411e-07 2.08833e-10 -136720 -14.3472 ); } } -C6H5CL+_Chlorobe +C6H5Cl+_Chlorobe { specie { @@ -19080,7 +19080,7 @@ CH2=CH-NO2_Nitroe lowCpCoeffs ( 2.75939 0.0170696 2.37368e-05 -4.77983e-08 2.14793e-11 1843.4 14.6556 ); } } -C3HCL3__TriClAllen +C3HCl3__TriClAllen { specie { @@ -19256,7 +19256,7 @@ C4H6O_H3CCH2CH=C lowCpCoeffs ( 3.2361 0.0232109 2.16181e-05 -4.71002e-08 2.13586e-11 -12724.9 12.9611 ); } } -SCL2 +SCl2 { specie { @@ -19400,7 +19400,7 @@ C4H8O_2-Butanone lowCpCoeffs ( 6.61978 0.00851848 5.10322e-05 -6.58433e-08 2.4911e-11 -31525.2 -1.09485 ); } } -C2H4Cl_alfaCLEthyl +C2H4Cl_alfaClEthyl { specie { @@ -19480,7 +19480,7 @@ MgBr2(L) lowCpCoeffs ( 12.0272 0 0 0 0 -63633.8 -52.4664 ); } } -BCL+ +BCl+ { specie { @@ -19512,7 +19512,7 @@ CHNH2-__anion__H lowCpCoeffs ( 1.8202 0.0153201 -1.1192e-05 4.57191e-09 -7.44802e-13 40235.2 14.2819 ); } } -CHBrCL2__FC-20B1 +CHBrCl2__FC-20B1 { specie { @@ -19624,7 +19624,7 @@ CH3N__(H2C=NH) lowCpCoeffs ( 4.79303 -0.0126842 5.69767e-05 -6.34985e-08 2.37023e-11 9413.86 1.10278 ); } } -HALO2 +HAlO2 { specie { @@ -19656,7 +19656,7 @@ HCN lowCpCoeffs ( 2.25901 0.010051 -1.33515e-05 1.0092e-08 -3.0088e-12 14590.3 8.91632 ); } } -ALO2 +AlO2 { specie { @@ -19672,7 +19672,7 @@ ALO2 lowCpCoeffs ( 4.34295 0.00865076 -8.91493e-06 3.12927e-09 9.49015e-14 -6256.26 5.43603 ); } } -HOCL +HOCl { specie { @@ -19752,7 +19752,7 @@ C6H11I_IodocyHexan lowCpCoeffs ( 4.95589 0.00624026 0.00013695 -1.85304e-07 7.45516e-11 -8647.49 9.04456 ); } } -CL- +Cl- { specie { @@ -19832,7 +19832,7 @@ C7H7_Quadri_Base lowCpCoeffs ( -0.865668 0.0202947 0.000109981 -1.75784e-07 7.63992e-11 68615.1 31.45 ); } } -CBRCL3_Bromotric +CBrCl3_Bromotric { specie { @@ -19848,7 +19848,7 @@ CBRCL3_Bromotric lowCpCoeffs ( 2.8408 0.0425731 -7.69558e-05 6.54734e-08 -2.13015e-11 -7238.49 12.5268 ); } } -CCL3F___FC-11 +CCl3F___FC-11 { specie { @@ -20008,7 +20008,7 @@ FeSO4(S) lowCpCoeffs ( 1.36573 0.0529862 -7.03486e-05 4.90952e-08 -1.44139e-11 -113945 -6.31021 ); } } -C2BR4 +C2Br4 { specie { @@ -20056,7 +20056,7 @@ CH3-NH-NH-CH3_Sy lowCpCoeffs ( 5.41669 0.00250625 7.35471e-05 -9.60749e-08 3.79945e-11 10565.4 3.29279 ); } } -DOBR +DOBr { specie { @@ -20120,7 +20120,7 @@ C4__triplet lowCpCoeffs ( 3.68513 0.0184223 -3.11974e-05 2.9645e-08 -1.07298e-11 125759 5.42249 ); } } -SI2H6__Disilane +Si2H6__Disilane { specie { @@ -20168,7 +20168,7 @@ C3H2F3_CF3-CH=CH* lowCpCoeffs ( 0.681987 0.0469264 -4.86401e-05 2.2047e-08 -2.75415e-12 -47231.4 22.9561 ); } } -CL2 +Cl2 { specie { @@ -20184,7 +20184,7 @@ CL2 lowCpCoeffs ( 2.73638 0.00783526 -1.45105e-05 1.25731e-08 -4.13247e-12 -1058.8 9.44557 ); } } -AL2O+ +Al2O+ { specie { @@ -20264,7 +20264,7 @@ COH lowCpCoeffs ( 4.36381 -0.00535204 2.31955e-05 -2.66109e-08 1.02712e-11 25010.9 2.98106 ); } } -C4CL2 +C4Cl2 { specie { @@ -20328,7 +20328,7 @@ C5H10,cyclo- lowCpCoeffs ( 3.70339 -0.0115575 0.000164113 -2.0937e-07 8.31059e-11 -10938.9 11.9773 ); } } -DOCL +DOCl { specie { @@ -20408,7 +20408,7 @@ NO lowCpCoeffs ( 4.2186 -0.00463988 1.10443e-05 -9.34056e-09 2.80555e-12 9845.1 2.28061 ); } } -NO2CL +NO2Cl { specie { @@ -20488,7 +20488,7 @@ C6H9I-3-iodo lowCpCoeffs ( 3.97475 0.0142793 0.000103556 -1.4999e-07 6.192e-11 5835.6 13.0713 ); } } -FeCL3 +FeCl3 { specie { @@ -20536,7 +20536,7 @@ C22H18_(C10H7CH2)2 lowCpCoeffs ( -9.01278 0.205116 -0.000183057 1.10357e-07 -3.44709e-11 28550.4 69.335 ); } } -C2HCL5 +C2HCl5 { specie { @@ -20568,7 +20568,7 @@ C3H3+_CH2=C=CH+ lowCpCoeffs ( 1.5491 0.0233307 -1.70274e-05 4.66368e-09 2.21539e-13 143166 13.7174 ); } } -CCL4 +CCl4 { specie { @@ -20840,7 +20840,7 @@ ZrN(cr) lowCpCoeffs ( -1.60329 0.0435534 -0.000102727 1.12384e-07 -4.61701e-11 -45399.9 4.48755 ); } } -ALF +AlF { specie { @@ -20936,7 +20936,7 @@ MgI2 lowCpCoeffs ( 5.47324 0.0105458 -2.22792e-05 2.12039e-08 -7.48636e-12 -22593.5 4.23281 ); } } -C2CL +C2Cl { specie { @@ -21240,7 +21240,7 @@ CF- lowCpCoeffs ( 2.67417 0.00577946 -7.7641e-06 5.08964e-09 -1.30782e-12 22801.9 8.08085 ); } } -C5H8CL +C5H8Cl { specie { @@ -21352,7 +21352,7 @@ K(cr) lowCpCoeffs ( -2.08951 0.061632 -0.000240732 3.27256e-07 0 -636.098 9.11737 ); } } -ALO2- +AlO2- { specie { @@ -21576,7 +21576,7 @@ C3HCl2OH lowCpCoeffs ( 3.1571 0.0399226 -4.67896e-05 2.89518e-08 -7.27289e-12 -2951.93 14.6502 ); } } -NOCL +NOCl { specie { @@ -21656,7 +21656,7 @@ CBr3__Radical lowCpCoeffs ( 4.24875 0.0227424 -3.912e-05 3.19712e-08 -1.00758e-11 25938.1 10.3538 ); } } -CLF5 +ClF5 { specie { @@ -22040,7 +22040,7 @@ ZrC(cr) lowCpCoeffs ( -1.12575 0.0338354 -6.64955e-05 6.40913e-08 -2.42647e-11 -24347.1 2.77083 ); } } -CCL2F +CCl2F { specie { @@ -22392,7 +22392,7 @@ C3H4N__CH3-CH*-CN lowCpCoeffs ( 2.90886 0.021025 -3.11711e-06 -1.06743e-08 5.98989e-12 25029.2 12.2021 ); } } -PFCL +PFCl { specie { @@ -22520,7 +22520,7 @@ C3H6O3_Trioxane lowCpCoeffs ( 3.55244 0.00170629 9.91147e-05 -1.31999e-07 5.26422e-11 -59030.2 10.6185 ); } } -ALH +AlH { specie { @@ -22760,7 +22760,7 @@ D lowCpCoeffs ( 2.5 0 0 0 0 25921.3 0.591714 ); } } -C2CL2F4_CF3CFCL2 +C2Cl2F4_CF3CFCl2 { specie { @@ -22808,7 +22808,7 @@ SbCl2 lowCpCoeffs ( 3.26046 0.00813469 -5.31504e-06 -1.00842e-09 1.59478e-12 -13161.4 13.0106 ); } } -AL2O3 +Al2O3 { specie { @@ -22936,7 +22936,7 @@ C3H6_propylene lowCpCoeffs ( 3.83464 0.00329079 5.05228e-05 -6.66251e-08 2.63707e-11 788.717 7.53408 ); } } -FeCL3(s) +FeCl3(s) { specie { @@ -23096,7 +23096,7 @@ HNNH-__trans lowCpCoeffs ( 3.03932 0.00358025 8.30143e-06 -1.1908e-08 4.60611e-12 29701.1 8.63197 ); } } -SbCL5 +SbCl5 { specie { @@ -23240,7 +23240,7 @@ C9H18O6_TATP lowCpCoeffs ( -1.19327 0.16895 -0.000171505 1.01467e-07 -2.60451e-11 -53390.5 23.2901 ); } } -C12H5CL4O2_RAD +C12H5Cl4O2_RAD { specie { @@ -23448,7 +23448,7 @@ P2 lowCpCoeffs ( 2.9606 0.00385561 -2.87398e-06 -3.19976e-10 8.10023e-13 16290.7 8.34523 ); } } -CBR3CL__TriBromo +CBr3Cl__TriBromo { specie { @@ -23480,7 +23480,7 @@ C6H3_CH2=C=C=C=C=C lowCpCoeffs ( 1.50089 0.0545902 -7.88221e-05 6.27969e-08 -2.00769e-11 84913.4 17.6237 ); } } -CLF3 +ClF3 { specie { @@ -23592,7 +23592,7 @@ C3H4O2_AcrylAcid lowCpCoeffs ( 1.24227 0.0300699 -1.48207e-06 -2.42738e-08 1.33122e-11 -40866.8 21.9243 ); } } -CHFCLBr +CHFClBr { specie { @@ -23608,7 +23608,7 @@ CHFCLBr lowCpCoeffs ( 2.84647 0.0204936 -1.70059e-05 4.11372e-09 9.31157e-13 -29280.4 15.0637 ); } } -ALCL +AlCl { specie { @@ -23704,7 +23704,7 @@ CH3C(CH3)2CH3 lowCpCoeffs ( 3.56479 0.0290185 5.00307e-05 -8.66302e-08 3.72524e-11 -22877.4 6.73829 ); } } -GeCL2____triplet +GeCl2____triplet { specie { @@ -23720,7 +23720,7 @@ GeCL2____triplet lowCpCoeffs ( 4.11513 0.0153508 -3.27832e-05 3.13345e-08 -1.10726e-11 10627.5 10.2028 ); } } -CL2O7 +Cl2O7 { specie { @@ -23768,7 +23768,7 @@ C8H7N__o-ToluoNitr lowCpCoeffs ( 2.05214 0.038168 4.22551e-05 -8.69955e-08 3.87533e-11 20059 19.5286 ); } } -CLNC_biradical +ClNC_biradical { specie { @@ -23832,7 +23832,7 @@ NITRO-PENTANE lowCpCoeffs ( 4.00704 0.0229727 0.000104023 -1.55574e-07 6.44329e-11 -22634.2 13.9587 ); } } -AR +Ar { specie { @@ -23928,7 +23928,7 @@ Na2O(a) lowCpCoeffs 7 { 0 }; } } -FeCL2(L) +FeCl2(L) { specie { @@ -23960,7 +23960,7 @@ Na2O(c) lowCpCoeffs ( 2.1367 0.0391996 -8.50796e-05 8.70574e-08 -3.22937e-11 -51645.5 -11.76 ); } } -CF3-CHCL2__HF123 +CF3-CHCl2__HF123 { specie { @@ -24088,7 +24088,7 @@ C3H7_i-propyl lowCpCoeffs ( 5.47421 -0.00842537 8.04608e-05 -9.49288e-08 3.59831e-11 9049.39 3.40542 ); } } -ALOH +AlOH { specie { @@ -24280,7 +24280,7 @@ C8H18,n-octane lowCpCoeffs ( 12.5245 -0.0101019 0.000221993 -2.84864e-07 1.1241e-10 -29843.4 -19.711 ); } } -C12H6CL4O2 +C12H6Cl4O2 { specie { @@ -24408,7 +24408,7 @@ C12H10_biphenyl lowCpCoeffs ( 0.1946 0.053526 8.55001e-05 -1.63904e-07 7.29976e-11 19002.1 27.2149 ); } } -NH4CL(III) +NH4Cl(III) { specie { @@ -24424,7 +24424,7 @@ NH4CL(III) lowCpCoeffs ( 1.70591 0.0307824 -4.40956e-05 4.81013e-08 -1.91059e-11 -38502.2 -3.73732 ); } } -SO2FCL +SO2FCl { specie { @@ -24632,7 +24632,7 @@ C7H5(NO2)3_(TNT) lowCpCoeffs ( 3.19573 0.086222 -2.31687e-05 -4.31208e-08 2.63453e-11 -1609.11 15.4068 ); } } -C2H5CL +C2H5Cl { specie { @@ -24696,7 +24696,7 @@ CH3C lowCpCoeffs ( 3.59147 -6.65568e-05 2.69433e-05 -3.438e-08 1.35235e-11 59929.5 5.96528 ); } } -CH2CL +CH2Cl { specie { @@ -24856,7 +24856,7 @@ NCN lowCpCoeffs ( 2.79808 0.0100009 -9.59242e-06 4.75566e-09 -1.04349e-12 53857.5 8.6213 ); } } -CHBR2 +CHBr2 { specie { @@ -24904,7 +24904,7 @@ CH3-_anion lowCpCoeffs ( 4.35455 -0.00541267 2.17109e-05 -1.94567e-08 5.95104e-12 15405.2 -0.727196 ); } } -MgAL2O4(L) +MgAl2O4(L) { specie { @@ -25096,7 +25096,7 @@ C12H9,o-bipheny lowCpCoeffs ( 0.407668 0.0542795 7.12516e-05 -1.44404e-07 6.48498e-11 48535.2 28.1981 ); } } -CLF +ClF { specie { @@ -25160,7 +25160,7 @@ N2O+ lowCpCoeffs ( 3.28691 0.00740222 -4.86664e-06 7.32928e-10 2.98234e-13 159103 7.40137 ); } } -CLCN +ClCN { specie { @@ -25688,7 +25688,7 @@ C3H3Cl_Chloro-Al lowCpCoeffs ( 2.17406 0.0233296 -8.27347e-06 -8.72361e-09 6.26711e-12 19487 15.7635 ); } } -BFCL +BFCl { specie { @@ -25960,7 +25960,7 @@ C2H4F_beta-Fluor lowCpCoeffs ( 4.38589 0.00444185 2.81593e-05 -3.89282e-08 1.56056e-11 -9031.77 6.2837 ); } } -AL(OH)3 +Al(OH)3 { specie { @@ -26024,7 +26024,7 @@ H6F6 lowCpCoeffs ( 4.76645 0.0786031 -0.000121157 9.36149e-08 -2.78945e-11 -221172 12.5468 ); } } -GeCL2____singlet +GeCl2____singlet { specie { @@ -26056,7 +26056,7 @@ C3H6_cyclo- lowCpCoeffs ( 2.83279 -0.00521029 9.29583e-05 -1.22753e-07 4.99191e-11 5195.2 10.8306 ); } } -ALO+ +AlO+ { specie { @@ -26264,7 +26264,7 @@ H2O(L) lowCpCoeffs ( 72.5575 -0.662445 0.00256199 -4.36592e-06 2.78179e-09 -41886.5 -288.28 ); } } -CBr2CLF___11B3 +CBr2ClF___11B3 { specie { @@ -26520,7 +26520,7 @@ N2O3 lowCpCoeffs ( 5.81084 0.0143331 -1.96209e-05 1.73061e-08 -6.46554e-12 8191.84 1.20461 ); } } -CL +Cl { specie { @@ -26536,7 +26536,7 @@ CL lowCpCoeffs ( 2.26062 0.00154154 -6.80284e-07 -1.59973e-09 1.15417e-12 13855.3 6.57021 ); } } -Cl2C=C=CCL(O*) +Cl2C=C=CCl(O*) { specie { @@ -26584,7 +26584,7 @@ CrO lowCpCoeffs ( 3.18819 0.00146295 3.31396e-06 -6.66294e-09 3.11838e-12 21611.6 10.0817 ); } } -ALCL3 +AlCl3 { specie { @@ -26616,7 +26616,7 @@ C4H3_E-1yl_Radical lowCpCoeffs ( 0.554264 0.0386185 -4.70818e-05 3.0624e-08 -7.90588e-12 63797.5 21.0542 ); } } -COCL2 +COCl2 { specie { @@ -27272,7 +27272,7 @@ C4H5__1,3-Butadi lowCpCoeffs ( 2.00881 0.0250341 4.4793e-06 -2.6399e-08 1.34433e-11 36207 15.9914 ); } } -MgCL2(L) +MgCl2(L) { specie { @@ -27320,7 +27320,7 @@ CH3+ lowCpCoeffs ( 4.73044 -0.0086626 3.12269e-05 -3.13569e-08 1.09957e-11 131270 -3.03198 ); } } -ALBr3 +AlBr3 { specie { @@ -27448,7 +27448,7 @@ HPO lowCpCoeffs ( 4.13953 -0.00375644 2.10092e-05 -2.45888e-08 9.33164e-12 -12480.7 5.14556 ); } } -FeOCL(cr) +FeOCl(cr) { specie { @@ -27784,7 +27784,7 @@ CrO3 lowCpCoeffs ( 2.2336 0.0241281 -3.23842e-05 2.06088e-08 -5.05776e-12 -40222.5 13.7496 ); } } -BOCL2 +BOCl2 { specie { @@ -27800,7 +27800,7 @@ BOCL2 lowCpCoeffs ( 2.39602 0.0242258 -3.58262e-05 2.65234e-08 -7.85785e-12 -45009.4 15.654 ); } } -Fe2CL4 +Fe2Cl4 { specie { @@ -28344,7 +28344,7 @@ CD2_Deutherometh lowCpCoeffs ( 3.55503 0.00336947 -3.5028e-06 4.99693e-09 -2.45123e-12 44827.3 3.42741 ); } } -C2H2CL2_1,1- +C2H2Cl2_1,1- { specie { @@ -28360,7 +28360,7 @@ C2H2CL2_1,1- lowCpCoeffs ( 1.09096 0.0338226 -4.14124e-05 2.66328e-08 -6.88458e-12 -1247.49 19.9996 ); } } -BFCL2 +BFCl2 { specie { @@ -28504,7 +28504,7 @@ C3H2(1)_HCC-CH** lowCpCoeffs ( 2.87527 0.0199236 -2.41971e-05 1.66378e-08 -4.69231e-12 96819.2 8.88674 ); } } -HALO +HAlO { specie { @@ -28776,7 +28776,7 @@ C6H7_1,3,5_Linear lowCpCoeffs ( 2.82605 0.0348405 1.31407e-05 -4.6882e-08 2.29961e-11 49458.2 17.0295 ); } } -HCLO4 +HClO4 { specie { @@ -28872,7 +28872,7 @@ N2- lowCpCoeffs ( 3.87906 -0.00316855 8.46825e-06 -7.28826e-09 2.18785e-12 21755.2 3.12725 ); } } -BCL2+ +BCl2+ { specie { @@ -29016,7 +29016,7 @@ NH4NO3_gas lowCpCoeffs ( 4.14853 0.0269825 -9.75933e-06 -6.09907e-09 4.33965e-12 -30074.6 8.49838 ); } } -CL+ +Cl+ { specie { @@ -29128,7 +29128,7 @@ F2O+__FOF+ lowCpCoeffs ( 2.46499 0.0109177 -1.05316e-05 4.05496e-09 -3.04762e-13 154795 13.2086 ); } } -ALF2- +AlF2- { specie { @@ -29320,7 +29320,7 @@ C10H8O__Naphtol lowCpCoeffs ( -2.08768 0.07681 -1.53593e-05 -4.04658e-08 2.3376e-11 -6290.56 34.3331 ); } } -ALH3 +AlH3 { specie { @@ -29384,7 +29384,7 @@ s-1,2,3,5-C6H2Cl4 lowCpCoeffs ( 2.48196 0.0655633 -5.95894e-05 2.22036e-08 -1.43435e-12 -5391.51 16.9276 ); } } -CCL2F2_FREON-12 +CCl2F2_FREON-12 { specie { @@ -29704,7 +29704,7 @@ CH3S_Radical lowCpCoeffs ( 2.56437 0.0115796 -4.5012e-06 -5.02342e-10 6.95253e-13 13370.6 11.2505 ); } } -CHFCL2___FC-21 +CHFCl2___FC-21 { specie { @@ -30200,7 +30200,7 @@ C2H2Br2_trans lowCpCoeffs ( 3.8637 0.016965 -3.41692e-06 -1.08161e-08 6.58651e-12 10083.8 10.913 ); } } -SiCL2 +SiCl2 { specie { @@ -30440,7 +30440,7 @@ C4F8_CY lowCpCoeffs ( -6.40876 0.117788 -0.000157354 1.1578e-07 -3.71123e-11 -184189 56.1863 ); } } -CHCL3_Chloroform +CHCl3_Chloroform { specie { @@ -30584,7 +30584,7 @@ CH3-NH-NH2 lowCpCoeffs ( 3.36546 0.00916487 4.07415e-05 -6.18271e-08 2.62064e-11 11498.2 9.75315 ); } } -SCL +SCl { specie { @@ -31224,7 +31224,7 @@ C24H17 lowCpCoeffs ( -16.409 0.226724 -0.000140015 -2.78751e-09 2.47131e-11 70999.3 110.51 ); } } -BCL2 +BCl2 { specie { @@ -31464,7 +31464,7 @@ CI lowCpCoeffs ( 1.89139 0.0167386 -3.68508e-05 3.50616e-08 -1.22019e-11 67533.2 14.609 ); } } -C12H6CL2O2 +C12H6Cl2O2 { specie { @@ -31512,7 +31512,7 @@ C13H10O__Benzoph lowCpCoeffs ( 2.03306 0.0530785 0.000104699 -1.89967e-07 8.33778e-11 4094.98 22.7448 ); } } -C2H2CL2_Equilibriu +C2H2Cl2_Equilibriu { specie { @@ -31544,7 +31544,7 @@ HNO2+_cis____HF2 lowCpCoeffs ( 2.63706 0.0102578 -5.14296e-06 -5.04116e-10 9.47515e-13 120845 12.4287 ); } } -CBR +CBr { specie { @@ -31624,7 +31624,7 @@ H2Sn(C2H5)2 lowCpCoeffs ( 5.22643 0.0383917 2.00663e-05 -5.18249e-08 2.32704e-11 3442.92 7.61235 ); } } -AL2O3(b) +Al2O3(b) { specie { @@ -31672,7 +31672,7 @@ MgSiO3(III) lowCpCoeffs 7 { 0 }; } } -C5H7CL2 +C5H7Cl2 { specie { @@ -31736,7 +31736,7 @@ HCCNO2 lowCpCoeffs ( 1.34403 0.0333183 -3.93939e-05 2.41125e-08 -5.90505e-12 31935.8 18.7891 ); } } -S2CL2 +S2Cl2 { specie { @@ -31944,7 +31944,7 @@ C4H9O_DiEthyl_Et lowCpCoeffs ( 7.25386 -0.000750391 0.000104998 -1.35171e-07 5.26869e-11 -8118.19 -0.573033 ); } } -C2BR6 +C2Br6 { specie { @@ -32248,7 +32248,7 @@ C4H8O2_DIOXANE lowCpCoeffs ( 4.81265 -0.00385996 0.000125372 -1.60862e-07 6.33257e-11 -37571.3 6.04153 ); } } -ALO +AlO { specie { @@ -32392,7 +32392,7 @@ NO2- lowCpCoeffs ( 3.09784 0.00370486 5.92941e-06 -1.09497e-08 4.62722e-12 -24155.4 9.48237 ); } } -C2HBR4_1,1,2,2 +C2HBr4_1,1,2,2 { specie { @@ -32424,7 +32424,7 @@ F2+ lowCpCoeffs ( 3.96417 -0.000599836 4.03663e-06 -4.74261e-09 1.76772e-12 181724 2.80862 ); } } -CF2CL-CHCLF_123a +CF2Cl-CHClF_123a { specie { @@ -32456,7 +32456,7 @@ COOH lowCpCoeffs ( 2.92208 0.00762454 3.29884e-06 -1.07135e-08 5.11587e-12 -23028.2 11.2926 ); } } -CH3COCL_Acetyl-CL +CH3COCl_Acetyl-Cl { specie { @@ -32472,7 +32472,7 @@ CH3COCL_Acetyl-CL lowCpCoeffs ( 3.9884 0.0126777 7.80939e-06 -1.82292e-08 7.97984e-12 -30830 8.16676 ); } } -NE +Ne { specie { @@ -33048,7 +33048,7 @@ C2H5O-__CH3C*HOH- lowCpCoeffs ( 2.73686 0.0206277 -7.16876e-06 -3.02068e-09 2.28832e-12 -6393.69 12.5982 ); } } -C12H4CL6O2__tric +C12H4Cl6O2__tric { specie { @@ -33064,7 +33064,7 @@ C12H4CL6O2__tric lowCpCoeffs ( 3.28452 0.141319 -0.000138658 5.99059e-08 -7.31751e-12 -30439.2 19.9985 ); } } -COCL +COCl { specie { @@ -33400,7 +33400,7 @@ C4H10_isobutane lowCpCoeffs ( 4.45479 0.00826059 8.29886e-05 -1.14648e-07 4.6457e-11 -18459.4 4.92741 ); } } -C12H5CL5O2_PD +C12H5Cl5O2_PD { specie { @@ -33592,7 +33592,7 @@ MgSO4(I) lowCpCoeffs 7 { 0 }; } } -C2HFCL2_equilibr +C2HFCl2_equilibr { specie { @@ -33800,7 +33800,7 @@ C18H36O2_etPalmita lowCpCoeffs ( 0.607765 0.187616 -4.8932e-05 -5.75354e-08 3.32268e-11 -96555.9 43.5519 ); } } -COFCL +COFCl { specie { @@ -33896,7 +33896,7 @@ C6H6+_Benzene_ion lowCpCoeffs ( -2.36188 0.050756 -2.00023e-05 -1.27434e-08 9.63134e-12 116788 33.7617 ); } } -BRCN +BrCN { specie { @@ -33976,7 +33976,7 @@ C8H7___i-styryl lowCpCoeffs ( 0.595576 0.0431716 3.39695e-05 -8.55153e-08 4.02635e-11 41975.6 25.7012 ); } } -GeCL +GeCl { specie { @@ -33992,7 +33992,7 @@ GeCL lowCpCoeffs ( 2.72445 0.00895175 -1.25463e-05 6.75349e-09 -1.04008e-12 7190.16 11.8835 ); } } -CHCLF2__HCFC-22 +CHClF2__HCFC-22 { specie { @@ -34632,7 +34632,7 @@ C19H36O2_meOleic lowCpCoeffs ( 1.03901 0.189498 -4.90209e-05 -6.24649e-08 3.76956e-11 -82267.1 52.4855 ); } } -MgCL2 +MgCl2 { specie { @@ -34696,7 +34696,7 @@ C6H6_1,3-Butadie lowCpCoeffs ( 0.744284 0.0472659 -2.19464e-05 -9.84219e-09 9.27386e-12 39556.6 21.8138 ); } } -MgCL2(cr) +MgCl2(cr) { specie { @@ -34744,7 +34744,7 @@ GeS2(II)(s) lowCpCoeffs ( 5.26457 0.0158411 -3.14864e-05 3.00355e-08 -1.04866e-11 -17420.7 -22.3062 ); } } -AL2O +Al2O { specie { @@ -34792,7 +34792,7 @@ Mg2SiO4(L) lowCpCoeffs 7 { 0 }; } } -SCL2+ +SCl2+ { specie { @@ -34888,7 +34888,7 @@ C2Cl5___Pentachl lowCpCoeffs ( 3.91975 0.0549683 -9.27441e-05 7.45661e-08 -2.32158e-11 -284.949 13.3912 ); } } -C2BR3 +C2Br3 { specie { @@ -35048,7 +35048,7 @@ C8H7___1,3,5,7_Cy lowCpCoeffs ( 0.221489 0.0439671 3.08077e-05 -8.02318e-08 3.77773e-11 58455.7 25.8576 ); } } -PBS(cr)__GALENA +PbS(cr)__GALENA { specie { @@ -35208,7 +35208,7 @@ C4H6Cl2_1,4-DiCl lowCpCoeffs ( 4.62931 0.0213074 4.38339e-05 -8.04356e-08 3.58875e-11 -8812.42 12.3975 ); } } -CHBr2CL +CHBr2Cl { specie { @@ -35272,7 +35272,7 @@ ClC2H4OH__ATcT_C lowCpCoeffs ( 3.29693 0.0155882 2.61101e-05 -4.87089e-08 2.16773e-11 -33904.2 13.6163 ); } } -ALBr +AlBr { specie { @@ -35336,7 +35336,7 @@ Na2O lowCpCoeffs ( 4.47778 0.0141517 -2.77158e-05 2.4968e-08 -8.46423e-12 -3756.21 3.92862 ); } } -CHCL +CHCl { specie { @@ -35416,7 +35416,7 @@ C4F6_CycloButene lowCpCoeffs ( 4.2381 0.0498 -4.01139e-05 9.85389e-09 1.49299e-12 -148774 8.3064 ); } } -C24CL12_Coronene +C24Cl12_Coronene { specie { @@ -35672,7 +35672,7 @@ C7H8__1,6-diyne lowCpCoeffs ( 2.65094 0.0475342 -6.58275e-06 -2.70985e-08 1.531e-11 44797.6 14.6492 ); } } -CHCL2 +CHCl2 { specie { @@ -35784,7 +35784,7 @@ B3O3F3 lowCpCoeffs ( 2.25601 0.046567 -3.26831e-05 1.27816e-09 5.045e-12 -289030 16.0606 ); } } -PbCL +PbCl { specie { @@ -35832,7 +35832,7 @@ C10_linear_triple lowCpCoeffs ( 3.4855 0.0640662 -9.35342e-05 7.56085e-08 -2.48799e-11 206209 10.6203 ); } } -C2CL2F4__FC-114 +C2Cl2F4__FC-114 { specie { @@ -35928,7 +35928,7 @@ C7H5NS_Benzothiaz lowCpCoeffs ( -0.923877 0.0491355 1.97405e-05 -7.21022e-08 3.54777e-11 22598.7 30.7415 ); } } -ALCL2 +AlCl2 { specie { @@ -36200,7 +36200,7 @@ HNO3+ lowCpCoeffs ( 0.696075 0.0308976 -4.05429e-05 2.68505e-08 -7.08467e-12 122156 22.6095 ); } } -CCLF +CClF { specie { @@ -36408,12 +36408,12 @@ C3H7NO3_NPN lowCpCoeffs ( 4.69954 0.0174527 6.53066e-05 -9.90515e-08 4.08918e-11 -24608.3 11.0308 ); } } -AIR +air { specie { nMoles 1; - molWeight 0; + molWeight 28.9644; } thermodynamics { @@ -36808,7 +36808,7 @@ CH2O+_Fornald_cati lowCpCoeffs ( 2.99008 0.00405957 7.18536e-06 -1.01674e-08 3.74118e-12 112947 8.64302 ); } } -C12H6CL2O +C12H6Cl2O { specie { @@ -36952,7 +36952,7 @@ Na2O(L) lowCpCoeffs 7 { 0 }; } } -CH2BRCOOH +CH2BrCOOH { specie { From 72e03b1799b1bab01cc75bddd37fd8da2de76f8d Mon Sep 17 00:00:00 2001 From: Henry Weller Date: Mon, 10 Aug 2015 10:01:36 +0100 Subject: [PATCH 04/70] face: Add handling for duplicate vertices in sameVertices Resolves bug-report http://www.openfoam.org/mantisbt/view.php?id=1821 --- src/OpenFOAM/meshes/meshShapes/face/face.C | 22 +++++++++++-------- src/mesh/blockMesh/blockMesh/blockMeshCheck.C | 3 +-- 2 files changed, 14 insertions(+), 11 deletions(-) diff --git a/src/OpenFOAM/meshes/meshShapes/face/face.C b/src/OpenFOAM/meshes/meshShapes/face/face.C index e7b8c5e3e9..30847ce3ca 100644 --- a/src/OpenFOAM/meshes/meshShapes/face/face.C +++ b/src/OpenFOAM/meshes/meshShapes/face/face.C @@ -427,18 +427,22 @@ bool Foam::face::sameVertices(const face& a, const face& b) forAll(a, i) { - bool found = false; - - forAll(b, j) + // Count occurrences of a[i] in a + label aOcc = 0; + forAll(a, j) { - if (a[i] == b[j]) - { - found = true; - break; - } + if (a[i] == a[j]) aOcc++; } - if (!found) return false; + // Count occurrences of a[i] in b + label bOcc = 0; + forAll(b, j) + { + if (a[i] == b[j]) bOcc++; + } + + // Check if occurrences of a[i] in a and b are the same + if (aOcc != bOcc) return false; } return true; diff --git a/src/mesh/blockMesh/blockMesh/blockMeshCheck.C b/src/mesh/blockMesh/blockMesh/blockMeshCheck.C index b44f7259b8..39c7ed6c10 100644 --- a/src/mesh/blockMesh/blockMesh/blockMeshCheck.C +++ b/src/mesh/blockMesh/blockMesh/blockMeshCheck.C @@ -2,7 +2,7 @@ ========= | \\ / F ield | OpenFOAM: The Open Source CFD Toolbox \\ / O peration | - \\ / A nd | Copyright (C) 2011 OpenFOAM Foundation + \\ / A nd | Copyright (C) 2011-2015 OpenFOAM Foundation \\/ M anipulation | ------------------------------------------------------------------------------- License @@ -27,7 +27,6 @@ License // * * * * * * * * * * * * * Private Member Functions * * * * * * * * * * * // -// Check the blockMesh topology void Foam::blockMesh::checkBlockMesh(const polyMesh& bm) const { if (verboseOutput) From fbb330414b96643b21a581dc9a2caee54a5fafa4 Mon Sep 17 00:00:00 2001 From: Henry Weller Date: Mon, 10 Aug 2015 12:06:13 +0100 Subject: [PATCH 05/70] transformFvPatchField: Specialize valueInternalCoeffs for scalar Resolves bug-report http://www.openfoam.org/mantisbt/view.php?id=1820 --- .../basic/transform/transformFvPatchField.C | 35 ++++++++----------- .../basic/transform/transformFvPatchField.H | 10 ++++-- .../transform/transformFvPatchScalarField.C | 24 +++++++------ 3 files changed, 37 insertions(+), 32 deletions(-) diff --git a/src/finiteVolume/fields/fvPatchFields/basic/transform/transformFvPatchField.C b/src/finiteVolume/fields/fvPatchFields/basic/transform/transformFvPatchField.C index 2af9131b02..901c81e9cc 100644 --- a/src/finiteVolume/fields/fvPatchFields/basic/transform/transformFvPatchField.C +++ b/src/finiteVolume/fields/fvPatchFields/basic/transform/transformFvPatchField.C @@ -2,7 +2,7 @@ ========= | \\ / F ield | OpenFOAM: The Open Source CFD Toolbox \\ / O peration | - \\ / A nd | Copyright (C) 2011 OpenFOAM Foundation + \\ / A nd | Copyright (C) 2011-2015 OpenFOAM Foundation \\/ M anipulation | ------------------------------------------------------------------------------- License @@ -27,15 +27,10 @@ License #include "IOstreams.H" #include "transformField.H" -// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // - -namespace Foam -{ - // * * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * // template -transformFvPatchField::transformFvPatchField +Foam::transformFvPatchField::transformFvPatchField ( const fvPatch& p, const DimensionedField& iF @@ -46,7 +41,7 @@ transformFvPatchField::transformFvPatchField template -transformFvPatchField::transformFvPatchField +Foam::transformFvPatchField::transformFvPatchField ( const transformFvPatchField& ptf, const fvPatch& p, @@ -59,7 +54,7 @@ transformFvPatchField::transformFvPatchField template -transformFvPatchField::transformFvPatchField +Foam::transformFvPatchField::transformFvPatchField ( const fvPatch& p, const DimensionedField& iF, @@ -71,7 +66,7 @@ transformFvPatchField::transformFvPatchField template -transformFvPatchField::transformFvPatchField +Foam::transformFvPatchField::transformFvPatchField ( const transformFvPatchField& ptf ) @@ -81,7 +76,7 @@ transformFvPatchField::transformFvPatchField template -transformFvPatchField::transformFvPatchField +Foam::transformFvPatchField::transformFvPatchField ( const transformFvPatchField& ptf, const DimensionedField& iF @@ -94,7 +89,8 @@ transformFvPatchField::transformFvPatchField // * * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * // template -tmp > transformFvPatchField::valueInternalCoeffs +Foam::tmp > +Foam::transformFvPatchField::valueInternalCoeffs ( const tmp& ) const @@ -104,7 +100,8 @@ tmp > transformFvPatchField::valueInternalCoeffs template -tmp > transformFvPatchField::valueBoundaryCoeffs +Foam::tmp > +Foam::transformFvPatchField::valueBoundaryCoeffs ( const tmp& ) const @@ -120,14 +117,16 @@ tmp > transformFvPatchField::valueBoundaryCoeffs template -tmp > transformFvPatchField::gradientInternalCoeffs() const +Foam::tmp > +Foam::transformFvPatchField::gradientInternalCoeffs() const { return -this->patch().deltaCoeffs()*snGradTransformDiag(); } template -tmp > transformFvPatchField::gradientBoundaryCoeffs() const +Foam::tmp > +Foam::transformFvPatchField::gradientBoundaryCoeffs() const { return snGrad() @@ -138,7 +137,7 @@ tmp > transformFvPatchField::gradientBoundaryCoeffs() const // * * * * * * * * * * * * * * * Member Operators * * * * * * * * * * * * * // template -void transformFvPatchField::operator= +void Foam::transformFvPatchField::operator= ( const fvPatchField& ptf ) @@ -147,8 +146,4 @@ void transformFvPatchField::operator= } -// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // - -} // End namespace Foam - // ************************************************************************* // diff --git a/src/finiteVolume/fields/fvPatchFields/basic/transform/transformFvPatchField.H b/src/finiteVolume/fields/fvPatchFields/basic/transform/transformFvPatchField.H index 0eab206104..76174f2627 100644 --- a/src/finiteVolume/fields/fvPatchFields/basic/transform/transformFvPatchField.H +++ b/src/finiteVolume/fields/fvPatchFields/basic/transform/transformFvPatchField.H @@ -2,7 +2,7 @@ ========= | \\ / F ield | OpenFOAM: The Open Source CFD Toolbox \\ / O peration | - \\ / A nd | Copyright (C) 2011-2012 OpenFOAM Foundation + \\ / A nd | Copyright (C) 2011-2015 OpenFOAM Foundation \\/ M anipulation | ------------------------------------------------------------------------------- License @@ -153,7 +153,13 @@ public: // * * * * * * * * * * * Template Specialisations * * * * * * * * * * * * * // template<> -tmp transformFvPatchField::gradientInternalCoeffs() const; +tmp transformFvPatchField::valueInternalCoeffs +( + const tmp& +) const; + +template<> +tmp transformFvPatchField::gradientInternalCoeffs() const; // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // diff --git a/src/finiteVolume/fields/fvPatchFields/basic/transform/transformFvPatchScalarField.C b/src/finiteVolume/fields/fvPatchFields/basic/transform/transformFvPatchScalarField.C index 506374c742..81947be896 100644 --- a/src/finiteVolume/fields/fvPatchFields/basic/transform/transformFvPatchScalarField.C +++ b/src/finiteVolume/fields/fvPatchFields/basic/transform/transformFvPatchScalarField.C @@ -2,7 +2,7 @@ ========= | \\ / F ield | OpenFOAM: The Open Source CFD Toolbox \\ / O peration | - \\ / A nd | Copyright (C) 2011 OpenFOAM Foundation + \\ / A nd | Copyright (C) 2011-2015 OpenFOAM Foundation \\/ M anipulation | ------------------------------------------------------------------------------- License @@ -25,21 +25,25 @@ License #include "transformFvPatchField.H" -// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // - -namespace Foam -{ - // * * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * // template<> -tmp transformFvPatchField::gradientInternalCoeffs() const +Foam::tmp +Foam::transformFvPatchField::valueInternalCoeffs +( + const tmp& +) const { - return tmp(new scalarField(size(), 0.0)); + return tmp(new scalarField(size(), 1.0)); } -// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // -} // End namespace Foam +template<> +Foam::tmp +Foam::transformFvPatchField::gradientInternalCoeffs() const +{ + return tmp(new scalarField(size(), 0.0)); +} + // ************************************************************************* // From 3449f4a503d87439c2a5711ed3b5c2cf29b7cf75 Mon Sep 17 00:00:00 2001 From: Chris Greenshields Date: Tue, 11 Aug 2015 14:48:58 +0100 Subject: [PATCH 06/70] Template explicitPorositySource fvOption with a set of template coordinate systems for the porous media --- .../general/coordinateSystem/cartesianXY | 26 ++++++++ .../general/coordinateSystem/cartesianXZ | 26 ++++++++ .../general/coordinateSystem/cartesianYZ | 26 ++++++++ .../general/coordinateSystem/cylindrical | 24 ++++++++ .../general/fvOptions/porosity/porousZone | 60 +++++++++++++++++++ 5 files changed, 162 insertions(+) create mode 100644 etc/caseDicts/general/coordinateSystem/cartesianXY create mode 100644 etc/caseDicts/general/coordinateSystem/cartesianXZ create mode 100644 etc/caseDicts/general/coordinateSystem/cartesianYZ create mode 100644 etc/caseDicts/general/coordinateSystem/cylindrical create mode 100644 etc/caseDicts/general/fvOptions/porosity/porousZone diff --git a/etc/caseDicts/general/coordinateSystem/cartesianXY b/etc/caseDicts/general/coordinateSystem/cartesianXY new file mode 100644 index 0000000000..020366c10f --- /dev/null +++ b/etc/caseDicts/general/coordinateSystem/cartesianXY @@ -0,0 +1,26 @@ +/*--------------------------------*- C++ -*----------------------------------*\ +| ========= | | +| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox | +| \\ / O peration | Version: dev | +| \\ / A nd | Web: www.OpenFOAM.org | +| \\/ M anipulation | | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class dictionary; + object cartesianXY; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +type cartesian; +origin (0 0 0); +coordinateRotation +{ + type axesRotation; + e1 $x; + e2 $y; +} + +//************************************************************************* // diff --git a/etc/caseDicts/general/coordinateSystem/cartesianXZ b/etc/caseDicts/general/coordinateSystem/cartesianXZ new file mode 100644 index 0000000000..e1be4c9dd4 --- /dev/null +++ b/etc/caseDicts/general/coordinateSystem/cartesianXZ @@ -0,0 +1,26 @@ +/*--------------------------------*- C++ -*----------------------------------*\ +| ========= | | +| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox | +| \\ / O peration | Version: dev | +| \\ / A nd | Web: www.OpenFOAM.org | +| \\/ M anipulation | | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class dictionary; + object cartesianXZ; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +type cartesian; +origin (0 0 0); +coordinateRotation +{ + type axesRotation; + e1 $x; + e3 $z; +} + +//************************************************************************* // diff --git a/etc/caseDicts/general/coordinateSystem/cartesianYZ b/etc/caseDicts/general/coordinateSystem/cartesianYZ new file mode 100644 index 0000000000..e2def70c32 --- /dev/null +++ b/etc/caseDicts/general/coordinateSystem/cartesianYZ @@ -0,0 +1,26 @@ +/*--------------------------------*- C++ -*----------------------------------*\ +| ========= | | +| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox | +| \\ / O peration | Version: dev | +| \\ / A nd | Web: www.OpenFOAM.org | +| \\/ M anipulation | | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class dictionary; + object cartesianYZ; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +type cartesian; +origin (0 0 0); +coordinateRotation +{ + type axesRotation; + e2 $y; + e3 $z +} + +//************************************************************************* // diff --git a/etc/caseDicts/general/coordinateSystem/cylindrical b/etc/caseDicts/general/coordinateSystem/cylindrical new file mode 100644 index 0000000000..ff5b3559d3 --- /dev/null +++ b/etc/caseDicts/general/coordinateSystem/cylindrical @@ -0,0 +1,24 @@ +/*--------------------------------*- C++ -*----------------------------------*\ +| ========= | | +| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox | +| \\ / O peration | Version: dev | +| \\ / A nd | Web: www.OpenFOAM.org | +| \\/ M anipulation | | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class dictionary; + object cylindrical; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +type cartesian; +coordinateRotation +{ + type localAxesRotation; + e3 $axis; +} + +//************************************************************************* // diff --git a/etc/caseDicts/general/fvOptions/porosity/porousZone b/etc/caseDicts/general/fvOptions/porosity/porousZone new file mode 100644 index 0000000000..393edc6346 --- /dev/null +++ b/etc/caseDicts/general/fvOptions/porosity/porousZone @@ -0,0 +1,60 @@ +/*--------------------------------*- C++ -*----------------------------------*\ +| ========= | | +| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox | +| \\ / O peration | Version: dev | +| \\ / A nd | Web: www.OpenFOAM.org | +| \\/ M anipulation | | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class dictionary; + object porousZone; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +porousZone // Change to something more descriptive +{ + type explicitPorositySource; + active true; + selectionMode cellZone; + cellZone ; // Specify the name of the cellZone + + explicitPorositySourceCoeffs + { + type DarcyForchheimer; + + DarcyForchheimerCoeffs + { + // Negative coeffs are multiplied by largest positive coeff, + // taking the magnitude, e.g. for -1000, coeff = |1e7*-1000| = 1e10 + + d d [0 -2 0 0 0 0 0] (1e7 -1000 -1000); + f f [0 -1 0 0 0 0 0] (0 0 0); + + coordinateSystem // Cartesian coordinates for the cellZone + { + x (1 0 0); + y (0 1 0); + #includeEtc "caseDicts/general/coordinateSystem/cartesianXY" + } + } + + fixedCoeffCoeffs + { + alpha alpha [0 0 -1 0 0 0 0] (100 -1000 -1000); + beta beta [0 -1 0 0 0 0 0] (0 0 0); + rhoRef 1.205; + + coordinateSystem // Cylindrical coordinates for the cellZone + { + origin (0 0 0); + axis (0 0 1); + #includeEtc "caseDicts/general/coordinateSystem/cylindrical" + } + } + } +} + +//************************************************************************** // From a275e9d7f2d30f53bd46fe45343ef5843746776c Mon Sep 17 00:00:00 2001 From: Chris Greenshields Date: Tue, 11 Aug 2015 14:54:48 +0100 Subject: [PATCH 07/70] porousZone template: removed duplicate name in dimensionedScalars --- etc/caseDicts/general/fvOptions/porosity/porousZone | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/etc/caseDicts/general/fvOptions/porosity/porousZone b/etc/caseDicts/general/fvOptions/porosity/porousZone index 393edc6346..f7ab42ffed 100644 --- a/etc/caseDicts/general/fvOptions/porosity/porousZone +++ b/etc/caseDicts/general/fvOptions/porosity/porousZone @@ -30,8 +30,8 @@ porousZone // Change to something more descriptive // Negative coeffs are multiplied by largest positive coeff, // taking the magnitude, e.g. for -1000, coeff = |1e7*-1000| = 1e10 - d d [0 -2 0 0 0 0 0] (1e7 -1000 -1000); - f f [0 -1 0 0 0 0 0] (0 0 0); + d [0 -2 0 0 0 0 0] (1e7 -1000 -1000); + f [0 -1 0 0 0 0 0] (0 0 0); coordinateSystem // Cartesian coordinates for the cellZone { @@ -43,8 +43,8 @@ porousZone // Change to something more descriptive fixedCoeffCoeffs { - alpha alpha [0 0 -1 0 0 0 0] (100 -1000 -1000); - beta beta [0 -1 0 0 0 0 0] (0 0 0); + alpha [0 0 -1 0 0 0 0] (100 -1000 -1000); + beta [0 -1 0 0 0 0 0] (0 0 0); rhoRef 1.205; coordinateSystem // Cylindrical coordinates for the cellZone From 573e8a891faef15545eefa9acaf92c35689124e3 Mon Sep 17 00:00:00 2001 From: Henry Weller Date: Thu, 13 Aug 2015 09:25:28 +0100 Subject: [PATCH 08/70] Rename localAxesRotation -> cylindrical This class does not simply rotate the coordinate system is also changes it from Cartesian to cylindrical which is not clear from the original name. We plan to rewrite the coordinateRotation classes to be coordinateTransformation classes and massively simplify the interface from the currently unintelligible mess. --- .../derived/rotorDiskSource/rotorDiskSource.C | 10 +-- .../derived/rotorDiskSource/rotorDiskSource.H | 4 +- .../rotorDiskSourceTemplates.C | 4 +- src/meshTools/Make/files | 2 +- .../coordinateRotation/coordinateRotation.H | 4 +- .../{localAxesRotation.C => cylindrical.C} | 70 +++++++++---------- .../{localAxesRotation.H => cylindrical.H} | 40 +++++------ .../coordinateSystems/coordinateSystem.H | 6 +- 8 files changed, 70 insertions(+), 70 deletions(-) rename src/meshTools/coordinateSystems/coordinateRotation/{localAxesRotation.C => cylindrical.C} (75%) rename src/meshTools/coordinateSystems/coordinateRotation/{localAxesRotation.H => cylindrical.H} (86%) diff --git a/src/fvOptions/sources/derived/rotorDiskSource/rotorDiskSource.C b/src/fvOptions/sources/derived/rotorDiskSource/rotorDiskSource.C index c638d06ad4..73e11394e7 100644 --- a/src/fvOptions/sources/derived/rotorDiskSource/rotorDiskSource.C +++ b/src/fvOptions/sources/derived/rotorDiskSource/rotorDiskSource.C @@ -334,9 +334,9 @@ void Foam::fv::rotorDiskSource::createCoordinateSystem() coeffs_.lookup("refDirection") >> refDir; - localAxesRotation_.reset + cylindrical_.reset ( - new localAxesRotation + new cylindrical ( mesh_, axis, @@ -357,9 +357,9 @@ void Foam::fv::rotorDiskSource::createCoordinateSystem() coeffs_.lookup("axis") >> axis; coeffs_.lookup("refDirection") >> refDir; - localAxesRotation_.reset + cylindrical_.reset ( - new localAxesRotation + new cylindrical ( mesh_, axis, @@ -491,7 +491,7 @@ Foam::fv::rotorDiskSource::rotorDiskSource invR_(cells_.size(), I), area_(cells_.size(), 0.0), coordSys_(false), - localAxesRotation_(), + cylindrical_(), rMax_(0.0), trim_(trimModel::New(*this, coeffs_)), blade_(coeffs_.subDict("blade")), diff --git a/src/fvOptions/sources/derived/rotorDiskSource/rotorDiskSource.H b/src/fvOptions/sources/derived/rotorDiskSource/rotorDiskSource.H index ddd4c6cae9..f94a463eb7 100644 --- a/src/fvOptions/sources/derived/rotorDiskSource/rotorDiskSource.H +++ b/src/fvOptions/sources/derived/rotorDiskSource/rotorDiskSource.H @@ -103,7 +103,7 @@ SourceFiles #include "cellSetOption.H" #include "cylindricalCS.H" -#include "localAxesRotation.H" +#include "cylindrical.H" #include "NamedEnum.H" #include "bladeModel.H" #include "profileModelList.H" @@ -201,7 +201,7 @@ protected: cylindricalCS coordSys_; //- Rotor transformation co-ordinate system - autoPtr localAxesRotation_; + autoPtr cylindrical_; //- Maximum radius scalar rMax_; diff --git a/src/fvOptions/sources/derived/rotorDiskSource/rotorDiskSourceTemplates.C b/src/fvOptions/sources/derived/rotorDiskSource/rotorDiskSourceTemplates.C index 83a29e2248..a0664e696d 100644 --- a/src/fvOptions/sources/derived/rotorDiskSource/rotorDiskSourceTemplates.C +++ b/src/fvOptions/sources/derived/rotorDiskSource/rotorDiskSourceTemplates.C @@ -59,7 +59,7 @@ void Foam::fv::rotorDiskSource::calculate const scalar radius = x_[i].x(); // Transform velocity into local cylindrical reference frame - vector Uc = localAxesRotation_->invTransform(U[cellI], i); + vector Uc = cylindrical_->invTransform(U[cellI], i); // Transform velocity into local coning system Uc = R_[i] & Uc; @@ -132,7 +132,7 @@ void Foam::fv::rotorDiskSource::calculate localForce = invR_[i] & localForce; // Transform force into global Cartesian co-ordinate system - force[cellI] = localAxesRotation_->transform(localForce, i); + force[cellI] = cylindrical_->transform(localForce, i); if (divideVolume) { diff --git a/src/meshTools/Make/files b/src/meshTools/Make/files index d704929503..0c1b794f7c 100644 --- a/src/meshTools/Make/files +++ b/src/meshTools/Make/files @@ -20,7 +20,7 @@ $(csys)/coordinateRotation/coordinateRotation.C $(csys)/coordinateRotation/coordinateRotationNew.C $(csys)/coordinateRotation/EulerCoordinateRotation.C $(csys)/coordinateRotation/STARCDCoordinateRotation.C -$(csys)/coordinateRotation/localAxesRotation.C +$(csys)/coordinateRotation/cylindrical.C edgeFaceCirculator/edgeFaceCirculator.C diff --git a/src/meshTools/coordinateSystems/coordinateRotation/coordinateRotation.H b/src/meshTools/coordinateSystems/coordinateRotation/coordinateRotation.H index 0e90d7aa8f..ae37a3764f 100644 --- a/src/meshTools/coordinateSystems/coordinateRotation/coordinateRotation.H +++ b/src/meshTools/coordinateSystems/coordinateRotation/coordinateRotation.H @@ -2,7 +2,7 @@ ========= | \\ / F ield | OpenFOAM: The Open Source CFD Toolbox \\ / O peration | - \\ / A nd | Copyright (C) 2011-2014 OpenFOAM Foundation + \\ / A nd | Copyright (C) 2011-2015 OpenFOAM Foundation \\/ M anipulation | ------------------------------------------------------------------------------- License @@ -39,7 +39,7 @@ Description Types of coordinateRotation: 1) axesRotation 2) STARCDRotation - 3) localAxesRotation + 3) cylindrical 4) EulerCoordinateRotation diff --git a/src/meshTools/coordinateSystems/coordinateRotation/localAxesRotation.C b/src/meshTools/coordinateSystems/coordinateRotation/cylindrical.C similarity index 75% rename from src/meshTools/coordinateSystems/coordinateRotation/localAxesRotation.C rename to src/meshTools/coordinateSystems/coordinateRotation/cylindrical.C index 53c18f9fb9..8d0c85568c 100644 --- a/src/meshTools/coordinateSystems/coordinateRotation/localAxesRotation.C +++ b/src/meshTools/coordinateSystems/coordinateRotation/cylindrical.C @@ -2,7 +2,7 @@ ========= | \\ / F ield | OpenFOAM: The Open Source CFD Toolbox \\ / O peration | - \\ / A nd | Copyright (C) 2011-2014 OpenFOAM Foundation + \\ / A nd | Copyright (C) 2011-2015 OpenFOAM Foundation \\/ M anipulation | ------------------------------------------------------------------------------- License @@ -23,7 +23,7 @@ License \*---------------------------------------------------------------------------*/ -#include "localAxesRotation.H" +#include "cylindrical.H" #include "axesRotation.H" #include "addToRunTimeSelectionTable.H" #include "polyMesh.H" @@ -33,17 +33,17 @@ License namespace Foam { - defineTypeNameAndDebug(localAxesRotation, 0); + defineTypeNameAndDebug(cylindrical, 0); addToRunTimeSelectionTable ( coordinateRotation, - localAxesRotation, + cylindrical, dictionary ); addToRunTimeSelectionTable ( coordinateRotation, - localAxesRotation, + cylindrical, objectRegistry ); } @@ -51,7 +51,7 @@ namespace Foam // * * * * * * * * * * * * Private Member Functions * * * * * * * * * * * * // -void Foam::localAxesRotation::init +void Foam::cylindrical::init ( const objectRegistry& obr, const List