LAMMPS模拟（一）非牛顿悬浮液耗散模拟

以下为in文件内容

#fix ywalls polymer wall/lj126 ylo 0.0 T_my[6] myseed[6] mygamma[6] cutoff[6] myvx[6]


###########################################################################


units        lj
boundary p f p
neighbor  1.0 bin
neigh_modify  every 1 delay 0 check yes
atom_style   sphere 
pair_style   hybrid/overlay dpd 1.0 1.0 343587 lj/cut 1.0 
comm_modify mode single vel yes


log 01.log
variable vx equal 0.1


variable vx_up equal ${vx}/2
variable vx_down equal -${vx}/2


# ----------------- Atom Definition Section -----------------


read_data "system.data"


# ----------------- Settings Section -----------------


group fluid type 1
group small type 2
group large type 3


group particle type 2 3


set group small density 7.639437
set group large density 7.639437


pair_coeff    1 1 dpd 25  200  1.0
pair_coeff    1 2 dpd 0.0 200  1.0
pair_coeff    1 3 dpd 0.0 200  1.0


pair_coeff    2 2 dpd 0.0 200 2.15
pair_coeff    2 3 dpd 0.0 200 2.55


pair_coeff    3 3 dpd 0.0 200 2.95


pair_coeff    2 2 lj/cut 1.8 25000 2.15
pair_coeff    2 3 lj/cut 1.8 25000 2.55


pair_coeff    3 3 lj/cut 1.8 25000 2.95


# ----------------- Run Section -----------------


 compute mytemp_bais all temp/partial 0 1 1
 
 compute myTemp all temp/profile 1 0 0 y 50
 
 compute pxy_all all pressure myTemp
 
 fix 1 particle recenter 11.0 11.0 11.0 units box
 fix 2 fluid recenter 11.0 11.0 11.0 units box
 
 run 1
 unfix 1
 unfix 2
 
 timestep 0.000001
 velocity     all create 1.0 672748 temp mytemp_bais rot yes dist gaussian
 velocity all ramp vx ${vx_down} ${vx_up} y -1.0363 22.9637 sum yes units box
 
 compute pxy_atom all stress/atom myTemp
 variable begin equal ylo+5
 variable end equal yhi-5
 region part block INF INF ${begin} ${end} INF INF units box
 compute pxy_region all reduce/region part sum c_pxy_atom[4]
 variable pxy_region equal -c_pxy_region/(lx*lz*(ly-10))
 
 thermo 100
 thermo_style custom step temp c_myTemp c_pxy_all[4] v_pxy_region
 thermo_modify temp mytemp_bais
 
 dump mydump all custom 1000000 dump.lammpstrj id type diameter x y z
 
 fix mynve all nve
 fix ywall_down all wall/lj126 ylo EDGE 1.0 342387 10.0 5.0 ${vx_down} units box
 fix ywall_up all wall/lj126 yhi EDGE 1.0 305390 10.0 5.0 ${vx_up} units box
 
 run 50000000
 
 reset_timestep 0
 
 compute cc1 fluid chunk/atom bin/1d y lower 1.0 units box 
 fix 2 fluid ave/chunk 1 10000000 10000000 cc1 vx norm sample file rho_vx_fluid.profile
 
 compute cc2 particle chunk/atom bin/1d y lower 1.0 units box
 fix 3 particle ave/chunk 1 10000000 10000000 cc2 vx norm sample file rho_vx_particle.profile
 
 run 10000000

了解更多代码详情，请扫描下方二维码！

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