Multiscale Modeling and Simulation

Molecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanics force fields. The method is applied mostly in chemical physics, materials science, and biophysics.

I was introduced to MD simulations in 2017. Since then I have been part of a number of research projects, where my job was to conduct MD simulations in the open-source MD simulation software LAMMPS. I have developed/co-developed a number of LAMMPS input codes such as:

1. Uni-directional and bi-directional tensile test simulation.

2. Tensile test simulation of nanowires.

3. Vibration test simulation of nanowires.

4. Explosive boiling simulation of liquid argon and water.

5. MD simulation of polycrystalline Lithium aluminum titanium phosphate (LATP) using ReaxFF potential.
   -For the calculation of diffusion coefficient and conductivity from MSD data using Nernst-Einstein equation

6. Simulation to calculate viscosity of nanofluids.

7. RNEMD simulation to calculate thermal conductivity of silicon.

8. Unidirectional solidification simulation of metals.

9. Combustion simulation of methane using ReaxFF potential.

I have published 3 MD related publications (details on publications section). Currently I am learning to develop Modified Embedded Atom Method (MEAM) potential for AlSi12 additive manufacturing alloy. I intend to be an expert in MD simulation and incorporate MD with data science and experimental research.