# Python script (License CC BY 4.0)

# By Simon Gravelle, Jacob R. Gissinger, and Axel Kohlmeyer

# The DOI will be added upon publication

# Find more on GitHub: https://github.com/lammpstutorials

# polymerization of PS-CNT composite using REACTER

units real

boundary p p p

atom_style full

kspace_style pppm 1.0e-5

pair_style lj/class2/coul/long 8.5

angle_style class2

bond_style class2

dihedral_style class2

improper_style class2

pair_modify tail yes mix sixthpower

special_bonds lj/coul 0 0 1

read_data mixing.data &

extra/bond/per/atom 5 &

extra/angle/per/atom 15 &

extra/dihedral/per/atom 15 &

extra/improper/per/atom 25 &

extra/special/per/atom 25

molecule mol1 M-M_pre.mol

molecule mol2 M-M_post.mol

molecule mol3 M-P_pre.mol

molecule mol4 M-P_post.mol

molecule mol5 P-P_pre.mol

molecule mol6 P-P_post.mol

dump viz all image 200 myimage-*.ppm &

type type shiny 0.1 box no 0.01 size 1000 1000 &

view 90 0 zoom 1.8 fsaa yes bond atom 0.5

dump_modify viz backcolor white &

acolor cp gray acolor c=1 gray &

acolor c= gray acolor c1 deeppink &

acolor c2 deeppink acolor c3 deeppink &

adiam cp 0.3 adiam c=1 0.3 &

adiam c= 0.3 adiam c1 0.3 &

adiam c2 0.3 adiam c3 0.3 &

acolor hc white adiam hc 0.15

fix rxn all bond/react &

stabilization yes statted_grp 0.03 &

react R1 all 1 0 3.0 mol1 mol2 M-M.rxnmap &

react R2 all 1 0 3.0 mol3 mol4 M-P.rxnmap &

react R3 all 1 0 5.0 mol5 mol6 P-P.rxnmap

fix mynvt statted_grp_REACT nvt temp 530 530 100

group CNT molecule 1

fix myrec CNT recenter NULL 0 0 shift all

thermo 200

thermo_style custom step temp press density f_rxn[*]

run 25000