Molecular Dynamics as a Natural Solver

A universal character of molecular dynamics (MD) method is discussed. Contrary to the classical area of MD applications in microscopic world investigations, MD simulation of mesoscopic phenomena is considered. Sample results of MD simulations of the Rayleigh-Taylor instability are shown and discussed briefly. To cover the larger time-and-space scale either simplified MD model or more sophisticated particle based algorithms can be used. In the first case MD method can be directly applied as a predictive display in computer animation. In the second, MD code can be a “backbone” of efficient computer realization of such particle based methods as dissipative particle dynamics and smoothed particle hydrodynamics. Applications of MD approach in global optimization problems are discussed also. It is emphasized that inherent parallelism of MD method resulting in efficient realization on MPP systems together with its universal properties makes the method a powerful natural solver.