Molecular Dynamics Simulation: Graphene-Polymer Nano-composite

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MD simulation of a graphene sheet embedded in a block of PMMA. The polymer consists of 18 chains with 200 monomers each.

Simulation Details:
Software: LAMMPS
Force Field: Dreiding/X6 for PMMA and AIREBO for graphene.
Time-step: 0.3 fs
Run-time: 300 ps
Temperature: Annealed from 900 K to 300 K
Boundary Condition: Periodic in x and y with constant pressure of 10 atm. Fixed wall in the z direction (along the graphene)

Potential used in the LAMMPS code:

#--------------------Setup-------------------------------------#
processors 4 4 64
units real
atom_style full
boundary p p s

#-------------------Variables----------------------------------#
variable graphene_bond_order equal 1.20
variable z_poly_wall equal 3200.0

#--------------------Groups------------------------------------#
region hold_reg block INF INF INF INF 3200 INF units box
group hold region hold_reg
group polymer type 1 2 3 4 5
group graphene type 6
group backbone type 4

#-------------------Set Potential------------------------------#
variable bond_stiffness equal 350*v_graphene_bond_order
special_bonds lj/coul 0.0 0.0 1.0 dihedral yes
pair_style buck/coul/cut 8.0 8.0 # X6 form of potential in Dreiding.
bond_style harmonic
angle_style cosine/squared
dihedral_style harmonic
improper_style harmonic
#---------------------Nonbonded--------------------------------#
pair_coeff 1 1 7391.32099 0.232355504 19.02672723
pair_coeff 1 2 22781.58131 0.254672134 104.5372657
pair_coeff 1 3 22781.58131 0.254672134 104.5372657
pair_coeff 1 4 34272.14552 0.243090259 116.4272760
pair_coeff 1 5 34272.14552 0.243090259 116.4272760
pair_coeff 2 2 70217.54941 0.281731049 574.3520572
pair_coeff 2 3 70217.54941 0.281731049 574.3520572
pair_coeff 2 4 105633.8469 0.267625434 639.6785395
pair_coeff 2 5 105633.8469 0.267625434 639.6785395
pair_coeff 3 3 70217.54941 0.281731049 574.3520572
pair_coeff 3 4 105633.8469 0.267625434 639.6785395
pair_coeff 3 5 105633.8469 0.267625434 639.6785395
pair_coeff 4 4 158913.4013 0.254864943 712.4352195
pair_coeff 4 5 158913.4013 0.254864943 712.4352195
pair_coeff 5 5 158913.4013 0.254864943 712.4352195
pair_coeff 1 6 22781.58131 0.254672134 104.5372657
pair_coeff 2 6 70217.54941 0.281731049 574.3520572
pair_coeff 3 6 70217.54941 0.281731049 574.3520572
pair_coeff 4 6 105633.8469 0.267625434 639.6785395
pair_coeff 5 6 105633.8469 0.267625434 639.6785395
pair_coeff 6 6 70217.54941 0.281731049 574.3520572
#-----------------------Bonds----------------------------------#
bond_coeff 1 350 1.09
bond_coeff 2 350 1.53
bond_coeff 3 350 1.43
bond_coeff 4 700 1.22
bond_coeff 5 350 1.32
bond_coeff 6 350 1.42
bond_coeff 7 350 0.99
bond_coeff 8 350 1.32
bond_coeff 9 ${bond_stiffness} 1.39
#----------------------Angles-----------------------------------#
angle_coeff 1 56.2498 109.471
angle_coeff 2 66.6667 120.000
angle_coeff 3 53.3490 104.510
angle_coeff 4 66.6667 120.000
#----------------------Dihedrals--------------------------------#
dihedral_coeff 1 0.111111 1 3
dihedral_coeff 2 0.111111 1 3
dihedral_coeff 3 0.111111 1 3
dihedral_coeff 4 0.111111 1 3
dihedral_coeff 5 0.111111 1 3
dihedral_coeff 6 0.111111 1 3
dihedral_coeff 7 0.083333 -1 6
dihedral_coeff 8 0.166667 1 3
dihedral_coeff 9 0.166667 -1 2
dihedral_coeff 10 0.166667 -1 2
dihedral_coeff 11 0.111111 1 3
dihedral_coeff 12 0.111111 1 3
dihedral_coeff 13 0.111111 1 3
dihedral_coeff 14 0.111111 1 3
dihedral_coeff 15 0.111111 1 3
dihedral_coeff 16 0.111111 1 3
dihedral_coeff 17 0.166667 1 3
dihedral_coeff 18 0.111111 1 3
dihedral_coeff 19 0.111111 1 3
dihedral_coeff 20 0.111111 1 3
dihedral_coeff 21 0.111111 1 3
dihedral_coeff 22 0.111111 1 3
dihedral_coeff 23 0.111111 1 3
dihedral_coeff 24 0.166667 1 3
dihedral_coeff 25 2.5 -1 2
#----------------------Impropers-------------------------------#
improper_coeff 1 20 0
improper_coeff 2 20 180

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Комментарии

Hello :) If you have used LAMMPS, can I have a look on the input file you have used, please ? Thanks in advance .

SaraError

hey Abhilash could you pls share your input file specifically for how you made geometry... pls

tanmaygupta

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