666de878ad
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10558 f3b2605a-c512-4ea7-a41b-209d697bcdaa
112 lines
4.4 KiB
Plaintext
112 lines
4.4 KiB
Plaintext
# simulation of negatively charge liquid argon-positively charged solid/frozen argon
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# MAKE this conducting_interface then interface (major difference: non-uniform grid)
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# START with extrinsic charges on both and then use an instrinsic charge density for frozen
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echo both
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units real
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atom_style full
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########### BEGIN PARAMETERS ####################################
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variable a equal 5.719025032
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variable i equal 1
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variable s equal 100
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variable n equal 1000 # 500 2000
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variable dt equal 4.0
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variable W equal 4
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variable L equal 20
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variable Ls equal 4 # surface
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variable h equal 10
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variable phiInf equal -1. # 0. 10 -10.0
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variable R equal 2*$a
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############## END PARAMETERS #################################
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dimension 3
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boundary f p p
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pair_style lj/cut 13.0
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lattice fcc $a
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read_data interface_init.data
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atom_modify sort 0 1
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mass * 39.948
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pair_coeff * * 0.2381 3.405
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dielectric 1.0
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region BOX block 0 $L 0 $W 0 $W
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group SOLID type 1
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group FLUID type 2 3 4
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group P type 3
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group N type 4
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set group SOLID charge 0 # use ATC to provide charge to the surface
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# charged layer -- NOTE on an element boundary
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variable b equal ${Ls}-0.1
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variable c equal ${Ls}+0.1
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region LAYER block $b $c INF INF INF INF
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group LAYER region LAYER
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timestep ${dt}
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neigh_modify every $i check no
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fix WALLS all wall/reflect xlo EDGE xhi EDGE
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fix PP all atc field
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fix_modify PP add_species IONS type 1 2 3 4
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fix_modify PP fields add species_concentration mass_density charge_density # temperature
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fix_modify PP output volume_integral all mass_density
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fix_modify PP output volume_integral all charge_density
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fix_modify PP atom_element_map eulerian $s
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fix_modify PP mesh create $h 1 1 BOX f p p
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fix ATC FLUID atc species_electrostatic Ar_electrostatic.mat
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fix_modify ATC add_species P type 3
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fix_modify ATC add_species N type 4
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fix_modify ATC boundary SOLID
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#fix_modify ATC kernel cell $R $R $W
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fix_modify ATC atom_element_map eulerian $i
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fix_modify ATC internal_quadrature off # on creates a nasty error (NOTE trap error)
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fix_modify ATC mass_matrix fe
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fix_modify ATC include atomic_charge
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# mesh : 2x2 tosses an atom to infinity and beyond
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#fix_modify ATC mesh create $h 4 1 BOX f p p dx piecewise_linear 0 0 0 1 0 0 0.0 1.0 1.0 1.0
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#fix_modify ATC mesh create $h 1 1 BOX f p p dx piecewise_linear 0 0 0 1 0 0 &
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# 0.0 1.0 0.2 1.0 0.207812 0.1 1.0 1.0
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### >>> node h vs list reepat and scale to box
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fix_modify ATC mesh create $h 4 1 BOX f p p dx 2 2 0.5 0.5 0.5 0.5 2 3 4 5
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fix_modify ATC mesh create_nodeset lbc 0 0 -INF INF -INF INF
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fix_modify ATC mesh create_nodeset rbc $L $L -INF INF -INF INF
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fix_modify ATC mesh create_nodeset wall 0 ${Ls} 0 4 0 4
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fix_modify ATC mesh create_elementset wall 0 ${Ls} 0 4 0 4
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#fix_modify ATC mesh create_faceset lbc plane x 0
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fix_modify ATC mesh create_faceset surface -INF ${Ls} -INF INF -INF INF
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fix_modify ATC mesh output conducting_interfaceMESH full_text binary
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fix_modify ATC output volume_integral all mass_density
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fix_modify ATC output volume_integral all charge_density
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# ic/bcs
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#fix_modify ATC initial charge_density all 0.
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fix_modify ATC initial mass_density all 0.
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fix_modify ATC initial electric_potential all 0.
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# output
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thermo $s
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variable cFLUID equal count(FLUID)
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compute PAVE P reduce ave x
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compute PMIN P reduce min x
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compute PMAX P reduce max x
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compute NAVE N reduce ave x
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compute NMIN N reduce min x
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compute NMAX N reduce max x
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compute q all property/atom q
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compute Q all reduce sum c_q
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compute Qf FLUID reduce sum c_q
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compute m all property/atom mass
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compute M all reduce sum c_m
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compute Mf FLUID reduce sum c_m
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compute F FLUID reduce sum fx fy fz
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thermo_style custom step temp press etotal pe c_Q c_M c_Qf c_Mf c_PMIN c_PAVE c_PMAX c_NMIN c_NAVE c_NMAX c_F[1] c_F[2] c_F[3]
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compute T FLUID temp
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thermo_modify temp T
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thermo_modify flush yes
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log conducting_interface.log
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fix_modify ATC output conducting_interfaceFE $s full_text binary
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fix_modify PP output conducting_interfacePP $s full_text binary
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dump X all custom $s conducting_interface.dmp id type x y z q vx vy vz fx fy fz
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fix_modify ATC fix electric_potential rbc 0.
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# stage 1 : active source controlling far-field shielding
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fix_modify ATC control charge LAYER conductor ${phiInf}
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fix_modify ATC control charge LAYER feedback surface
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#
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run $n
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# stage 2 : static source - i.e. above the mean like JCTC / "effective_charge"
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fix_modify ATC source electric_potential wall 0.001
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fix_modify ATC fix electric_potential lbc ${phiInf}
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#run $n
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