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LAMMPS讲解39-纳米气泡电润湿形态变化表面纳米气泡是现在的一个研究热点。本例发布纳米气泡的电润湿模拟。电润湿通过在近壁区施加一个力来等效电润湿。该方法来自论文Atomistic simulations of electrowetting in carbon nanotubes，Nano Letters。可以看到当电润湿施加后纳米气泡的形态发生了很大的变化。由于气体原子个数时固定的，当纳米气泡接触角减小的同时，气泡体积也大幅减小。这是符合拉普拉斯定律的。通过这个设置可以研究电润湿对纳米气泡寿命的影响，以及纳米气泡内外扩散平衡的动力学过程。本例不需要data文件，建模在in文件中完成。 variable a loop 11 log log.$a variable F index 0.00 0.05 0.10 0.15 0.20 0.25 0.30 0.35 0.40 0.45 0.50
dimension 3 boundary p p p units real atom_style atomic neighbor 2.0 bin neigh_modify every 1 delay 0 check yes pair_style lj/cut 17
region box block 0 400 0 40 0 400 units box create_box 3 box
lattice fcc 4.0 region solid block 0 400 0 40 0 20 units box create_atoms 1 region solid
lattice fcc 6.5 region liquid block 0 400 0 40 23 300 units box create_atoms 2 region liquid
group solid type 1 group liquid type 2
region del block 150 250 INF INF 20.1 60 units box delete_atoms region del
lattice fcc 12 region gas block 100 300 INF INF 20.1 60 units box create_atoms 3 region gas
group liquid type 2 group gas type 3 group fluid union liquid gas
mass 1 20.0 mass 2 20.0 mass 3 20.0
#in e_ss, e denotes epsilon; in s_ss, the first s denotes sigma, the second and third s denotes solid #l denotes liquid; g denotes gas
variable e_ss equal 0.715077 variable e_ll equal 0.715077 variable e_gg equal 0.238359
variable s_ss equal 3.4 variable s_ll equal 3.4 variable s_gg equal 5.0
variable e_sl equal 0.1*${e_ll} variable e_sg equal 0.476718 variable e_lg equal 0.25*${e_ll}
variable s_sl equal 0.5*(${s_ss}+${s_ll}) variable s_sg equal 0.5*(${s_ss}+${s_gg}) variable s_lg equal 1.62*${s_ll}
pair_coeff 1 1 ${e_ss} ${s_ss} pair_coeff 1 2 ${e_sl} ${s_sl} pair_coeff 1 3 ${e_sg} ${s_sg}
pair_coeff 2 2 ${e_ll} ${s_ll} pair_coeff 2 3 ${e_lg} ${s_lg}
pair_coeff 3 3 ${e_gg} ${s_gg}
fix 1 solid setforce 0 0 0 minimize 0.0 1.0e-8 1000 100000
timestep 2.0 thermo 1000 compute myT fluid temp thermo_style custom step temp thermo_modify temp myT flush yes
velocity fluid create 300 5645354 temp myT loop local dist gaussian rot yes dump mydump all atom 50000 atom_$F.lammpstrj
fix fxnvt fluid nvt temp 300.0 300.0 200.0
run 500000
region add block INF INF INF INF 20 23.5 units box fix add liquid addforce 0.0 0.0 -$F region add
run 500000
reset_timestep 0
compute cc2 liquid chunk/atom bin/2d x 0.0 3.0 z 0.0 3.0 fix ave liquid ave/chunk 1 1000000 1000000 cc2 density/mass norm sample file rho_$F.profile
run 1000000
clear next F next a jump system.in
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