模拟交联反应

units      real

newton      on off

dimension     3

boundary     p p p

atom_style     full

pair_style    lj/cut 3.367386145

pair_modify     shift yes

read_data    data.lammps

region      acces cylinder z 0 0 20.0535228296 INF INF

group       ions type 3 4 5 6 7 8 9 10

group       solide type  1 2

group      bond3 type 2 3

group      bond4 type 2 4

group      bond5 type 2 5

group      bond6 type 2 6

group      bond7 type 2 7

group      bond8 type 2 8

group      bond9 type 2 9

group      bond10 type 2 10

set      type * charge 0

bond_style      harmonic

bond_coeff     1 0.01 0.0 

pair_coeff    * * 0.3 3.0 

neigh_modify    exclude group solide solide 

neigh_modify     every 1 delay 0 check yes 

mass       * 39.1 

fix 1 ions nve 

fix 2 ions langevin 300.0 300.0 23.0 33414 zero yes

fix 11 bond3 bond/create 1 2 3 3.0 1 prob 1. 1423

fix 12 bond3 bond/break 1 1 3.0 prob 1. 143

fix 13 bond4 bond/create 1 2 4 3.0 1 prob 1. 1423

fix 14 bond4 bond/break 1 1 3.0 prob 1. 143

fix 15 bond5 bond/create 1 2 5 3.0 1 prob 1. 1423

fix 16 bond5 bond/break 1 1 3.0 prob 1. 143

fix 17 bond6 bond/create 1 2 6 3.0 1 prob 1. 1423

fix 18 bond6 bond/break 1 1 3.0 prob 1. 143

fix 21 bond7 bond/create 1 2 3 3.0 1 prob 1. 1423

fix 22 bond7 bond/break 1 1 3.0 prob 1. 143

fix 23 bond8 bond/create 1 2 4 3.0 1 prob 1. 1423

fix 24 bond8 bond/break 1 1 3.0 prob 1. 143

fix 25 bond9 bond/create 1 2 5 3.0 1 prob 1. 1423

fix 26 bond9 bond/break 1 1 3.0 prob 1. 143

fix 27 bond10 bond/create 1 2 6 3.0 1 prob 1. 1423

fix 28 bond10 bond/break 1 1 3.0 prob 1. 143

variable    N1 equal f_11[2]-f_12[2]

variable    N2 equal f_13[2]-f_14[2]

variable    N3 equal f_15[2]-f_16[2]

variable    N4 equal f_17[2]-f_18[2]

variable    N5 equal f_21[2]-f_22[2]

variable    N6 equal f_23[2]-f_24[2]

variable    N7 equal f_25[2]-f_26[2]

variable    N8 equal f_27[2]-f_28[2]

variable    Ntot equal v_N1+v_N2+v_N3+v_N4+v_N5+v_N6+v_N7+v_N8

thermo     10000

compute     Tion ions temp 

thermo_modify     temp Tion

fix      mur ions wall/region acces lj93 10.0 1.0 1.0

timestep    0.1

run      10000

timestep    2.0

run      100000

reset_timestep    0

dump       mydmp all atom 5000 dump.xyz

fix       myavt all ave/time 1000 1 1000 v_Ntot file AdsorbedParticles.dat

run      1000000