######################################################################## ### Heat conduction analog of periodic Poiseuille flow problem ### ### using energy-conserving DPD (eDPD) simulation ### ### ### ### Created : Zhen Li (zhen_li@brown.edu) ### ### Division of Applied Mathematics, Brown University. ### ### ### ### mDPD system setup follows Fig.12 in the publication: ### ### Z. Li, Y.-H. Tang, H. Lei, B. Caswell and G.E. Karniadakis. ### ### "Energy-conserving dissipative particle dynamics with ### ### temperature-dependent properties". J. Comput. Phys., ### ### 2014, 265: 113-127. DOI: 10.1016/j.jcp.2014.02.003 ### ######################################################################## units lj dimension 3 boundary p p p neighbor 0.2 bin neigh_modify every 1 delay 0 check yes atom_style edpd region edpd block -10 10 -10 10 -5 5 units box create_box 1 edpd create_atoms 1 random 16000 276438 NULL mass 1 1.0 set atom * edpd/temp 1.0 set atom * edpd/cv 1.0E5 pair_style edpd 1.58 9872598 #pair_coeff 1 1 18.75 4.5 0.41 1.58 1.45E-5 2.0 1.58 pair_coeff 1 1 18.75 4.5 0.41 1.58 1.41E-5 2.0 1.58 & power 10.54 -3.66 3.44 -4.10 & kappa -0.44 -3.21 5.04 0.00 compute mythermo all temp thermo 100 thermo_modify temp mythermo thermo_modify flush yes velocity all create 1.0 432982 loop local dist gaussian fix mvv all mvv/edpd 0.5 fix upper all edpd/source cuboid 0.0 5.0 0.0 20.0 10.0 10.0 0.01 fix lower all edpd/source cuboid 0.0 -5.0 0.0 20.0 10.0 10.0 -0.01 timestep 0.01 run 500 reset_timestep 0 compute temp all edpd/temp/atom compute ccT all chunk/atom bin/1d y 0.0 1.0 fix stat all ave/chunk 1 500 500 ccT c_temp density/number norm sample file temp.profile run 500