Our paper "Molecular‑level investigation on the spallation of polyurea" is freely available from this link: https://rdcu.be/cqkbG
We used molecular dynamics (MD) simulations to investigate the nanoscale mechanism associated with the spallation of polyurea, which allowed us to test some assumptions commonly made in the interpretation of similar experiments on the macroscale.
We are currently investigating the shock response of materials using molecular dynamics (MD). This project showed us that the preparation of properly equilibrated MD models can be very challenging even for someone with a strong background in molecular modeling. Therefore, we thought of sharing some of our recent MD models with the research community. We would like to share the LAMMPS input and data files required to run MD simulation of shock wave propagation and ballistic impacts. The two MD models are shown above.
Our article on MD simulations of shock propagation and spallation in polymers has been published in the Journal of Applied Mechanics.
Our latest article on the ballistic performance of polymer/metal nanostructures is freely available for 50 days from today: https://authors.elsevier.com/a/1cy9c3In-urcWx
Recent advances in microprojectile impact tests have opened a new route to explore the behaviors of nanomaterials under extreme dynamic conditions. For example, impact tests have revealed that the specific penetration energies of ultrathin polymer films are remarkably high compared to the energies of conventional protective materials. The current experimental techniques are, however, unable to elucidate some of the complex atomistic mechanisms associated with the penetration process, which can only be realized through atomistic simulations.
We are currently investigating the impact resistance of multilayers using molecular dynamics. This project showed us that modeling material interfaces could be challenging even for someone with a background in atomic simulations. Therefore, we thought of sharing some useful information and the LAMMPS input files to model the aluminum-polyurethane interface (shown above). Please see here: https://github.com/nuwan-d/polymer_metal_interface
I would like to share the codes required to perform an end-to-end molecular dynamics simulation, which will be useful to the novice researchers in the filed of atomistic simulations. I focus on simulating uniaxial tensile tests of a graphene sample in the LAMMPS molecular dynamics simulator, and I have attached two MATLAB scripts to create the input files for LAMMPS and to extract data from the LAMMPS output file.
