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Modeling Sheets
Modeling Sheets
System configuration of graphene sheet and H2 molecules (a) Initial system configuration with relaxed Graphene sheet (b) at simulation time 1 ns (c) Adsorbed H2 molecules around graphene.
Various defected graphene sheets
PGs decorated with Ti adatoms
Numerical method to create the GB in the graphene or used to create the polycrystalline graphene.
Ref: https://stackoverflow.com
Molecular dynamics simulations
Molecular dynamics simulations
Background working of a Molecular dynamics simulations code
LAMMPS Parameters
LAMMPS Parameters
Periodic Conditions
AIREBO and LJ potentials
Minimization
1.0 fs timestep size
GCMC+NVT à An ensemble for addition of hydrogen molecules randomly with dynamics of NVT
NPT Equilibration with run time 4ns
GCMC simulations (μVT )
GCMC simulations (μVT )
A virtual pressured gas cylinder is assumed to be placed which fills the system with the gas.
Particles are created and destroyed randomly to obtain a global minimum configuration
A kind of static ensemble which can be resolved by using it together with NVT ensemble in MD simulations
GCMC simulations are best suited for adsorption simulations.
Basic working of LAMMPS
Flow chart of a GCMC simulation
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