nuwan-d/dft_vasp_SiC_polymer

Stars
1
Language
Created about 4 years ago
Updated about 4 years ago

nuwan-d/dft_vasp_SiC_polymer

nuwan-d

There are no reviews yet. Be the first to send feedback to the community and the maintainers!

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

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

fracture_of_grahene

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

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.

neural_networks_tutorials

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