Molecular Modeling and Simulation: Force Field Development, Evaporation Processes and Thermophysical Properties of Mixtures

Phase transitions of multi-component fuel droplets under sub- and supercritical conditions

“…In MD simulations, no assumptions are required about the physical processes to be simulated except potential models of intermolecular forces, and all thermophysical properties are obtained by statistical methods. Consequently, the correct formulation and application of force potential functions is crucial [48]. MD simulations can be performed to study the detailed physical process under high pressures and/or high temperatures at atomic scales, thus resolving the vapor-liquid interface thickness [47].…”