55 lines
2.3 KiB
Plaintext
55 lines
2.3 KiB
Plaintext
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### Pure diffusion with a reaction source term analog of a periodic ###
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### Poiseuille flow problem using transport DPD (tDPD) simulation ###
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### ###
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### Created : Zhen Li (zhen_li@brown.edu) ###
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### Division of Applied Mathematics, Brown University. ###
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### ###
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### tDPD system setup follows Fig.1 in the publication: ###
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### Z. Li, A. Yazdani, A. Tartakovsky and G.E. Karniadakis. ###
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### "Transport dissipative particle dynamics model for mesoscopic ###
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### advection-diffusion-reaction problems. J. Chem. Phys., ###
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### 2015, 143: 014101. DOI: 10.1063/1.4923254 ###
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########################################################################
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units lj
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dimension 3
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boundary p p p
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neighbor 0.2 bin
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neigh_modify every 1 delay 0 check yes
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atom_style tdpd 2
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region tdpd block -10 10 -10 10 -5 5 units box
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create_box 1 tdpd
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create_atoms 1 random 16000 276438 NULL
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mass 1 1.0
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set atom * cc 1 1.0
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set atom * cc 2 1.0
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pair_style tdpd 1.0 1.58 9872598
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pair_coeff 1 1 18.75 4.5 0.41 1.58 1.58 1.0 1.0E-5 2.0 3.0 1.0E-5 2.0
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compute mythermo all temp
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thermo 50
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thermo_modify temp mythermo
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thermo_modify flush yes
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velocity all create 1.0 432982 loop local dist gaussian
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fix mvv all mvv/tdpd 0.5
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fix upper1 all tdpd/source 1 cuboid 0.0 5.0 0.0 20.0 10.0 10.0 0.01
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fix lower1 all tdpd/source 1 cuboid 0.0 -5.0 0.0 20.0 10.0 10.0 -0.01
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fix upper2 all tdpd/source 2 cuboid 0.0 5.0 0.0 20.0 10.0 10.0 -0.01
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fix lower2 all tdpd/source 2 cuboid 0.0 -5.0 0.0 20.0 10.0 10.0 0.01
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timestep 0.01
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run 500
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reset_timestep 0
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compute cc1 all tdpd/cc/atom 1
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compute cc2 all tdpd/cc/atom 2
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compute bin all chunk/atom bin/1d y 0.0 1.0
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fix stat all ave/chunk 1 100 100 bin c_cc1 c_cc2 norm sample file cc.profile
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run 100
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