Investigations of Gas Hydrate Nucleation and Growth Using Molecular Simulations
Hydrate nucleation and growth is investigated using two different techniques, direct molecular dynamics (MD) and transition path sampling (TPS). In the MD technique, the exact molecular positions, velocities, and interactions of the particles that make up the hydrate are tracked as the system progresses from a vapor-liquid mixture to a hydrate. In TPS, the exact dynamical behavior of the molecules is again calculated, the time for thousands of partial freezing or melting events, and the data from the resulting ensemble of simulations can be manipulated to give important information about the kinetic mechanism of nucleation.
Gromacs, an open-source MD code.