Classical Molecular Simulations of Complex, Industrially-important Systems on the Intel Paragon

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 and those involving aqueous electrolytes. We have developed a suite of message-passing codes for classical molecular simulation of such complex fluids and amorphous materials and have completed a number of demonstration calculations of problems of scientific and technological importance with each. In this overview paper we will outline the techniques for for classical molecular simulation of these industrially-important systems on the Intel Paragon and we will summarize some of the important scientific and technical results of the varied applications, including the following: 1) Parallel codes for quaternion dynamics using techniques for handling long-range Coulombic forces allow study of ion pairing in supercritical aqueous electrolyte solutions.1−3 Ion pairing lies at the heart of technological problems with corrosion and solids deposition in industrial processes utilizing high temperature water. 2) Non-equilibrium, multiple time step molecular dynamics lets us investigate the rheology of molecular fluids.4−7 Such calculations enable the molecular-based design of new synthetic lubricants of importance in the automotive engines of the future. 3) Chain molecule Monte Carlo simulations in the Gibbs ensemble8−10 now permit calculation of phase equilibrium of long-chain molecular systems. With complementary equilibrium molecular dynamics (with multiple time steps) we have been able to gain fundamental insight into the technologically-important problem of liquid-liquid phase separation in polymer blends.