Molecular Dynamics (MD)
Molecular dynamics (MD) simulation propagates the equations of motion for a system of atoms or coarse-grained particles forward in time using empirical force fields or neural-network potentials, generating trajectories that reveal transport properties, structural dynamics, and reaction mechanisms. As a hard skill it requires selecting or parameterizing a force field appropriate to the material (AIMD, ReaxFF, classical), running simulations with packages like LAMMPS, GROMACS, or NAMD, and analyzing trajectories for diffusion coefficients, radial distribution functions, and reaction events. Battery researchers apply MD to predict lithium-ion diffusivity in electrolytes and solid electrolytes, model SEI formation chemistry, and understand ion solvation structure and dynamics that govern conductivity.
