$nuwan-d/fracture_of_grahene$ nuwan-d/fracture_of_grahene

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$nuwan-d/fracture_of_grahene$

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A molecular dynamics tutorial for new researchers in the area of nanomechanics.

LAMMPS_tutorials_for_short_courses

Required LAMMPS and MATLAB files for several molecular dynamics simulations.

polymer_metal_interface

Provides some useful information and the LAMMPS input files to model a polymer-metal interface.

graphene_tensile_test

LAMMPS scripts to simulate uniaxial tensile test of a graphene Sample

MD_model_JAM-21-1174

Contains the MD model used in the article Dewapriya and Miller, J. Appl. Mech. 88(10): 101005 (2021).

md_impact_tests

Contains the model used for impact simulations in the article Dewapriya and Miller, Comput. Mater. Sci., Vol. 195, 110504 (2021).

polymer_chain

LAMMPS files to simulate a small polyurethane chain

SiC_polyurea_interface

Contains LAMMPS and VASP models used to compute nonbonded interaction parameters in Dewapriya and Miller, Extreme Mechanics Letters, vol. 44, 101238 (2021).

deep_generative_neural_net

Contains trained cGANs, data, and MATLAB scripts used in our recent paper

shock_response_pe

Contains MD (LAAMPS) models and the DFT (VASP) model we used in our recent publication Dewapriya & Miller Journal of Applied Physics 131, 025102 (2022).

quantum_md_of_shocked_polymers

Contains MD and DFT models of our recent publication Dewapriya and Miller, Computational Materials Science (2022) Vol. 203, 111166.

ab_initio_md_polymer

VASP input files required to conduct ab initio MD simulation of a short polyurethane chain.

dft_vasp_SiC_polymer

VASP input files required to conduct DFT calculations of the interface between silicon carbide and polyurethane.

neural_networks_tutorials

Contains data and MATLAB scripts to reproduce some results in Dewapriya et al. Carbon, vol. 163, pp. 425-440, (2020).