Classical molecular simulations of complex, industrially-important systems on the intel paragon

Abstract

Advances in parallel supercomputing now make possible molecular-based engineering and science calculations that will soon revolutionize many technologies, such as those involving polymers and those involving aqueous electrolytes. We have developed a suite of message-passing codes for classical molecular simulation of these industrially-important systems on the Intel Paragon and summarize some of the results. Nonequilibrium, multiple time step molecular dynamics lets us investigate the rheology of molecular fluids. Chain molecule Monte Carlo simulations in the Gibbs ensemble permit calculation of phase equilibrium of long-chain molecular systems. Complementary equilibrium molecular dynamics yields fundamental insight into the technologically-important problem of liquid-liquid phase separation in polymer blends. Parallel codes for quaternion dynamics using techniques for handling long-range Coulombic forces allow study of ion pairing in supercritical aqueous electrolyte solutions.