Classical molecular simulations of complex industrially-important systems on the Intel Paragon

摘要

We have developed a suite of message-passing codes for classical molecular simulation of 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 outline the techniques for classical molecular simulation of industrially-important systems on the Inter Paragon and summarize some of the important scientific and technical results of the varied applications, including: (1) Parallel codes for quatemion dynamics using techniques for handling long-range Coulombic forces allow study of ion pairing in supercritical aqueous electrolyte solutions; (2) Non-equilibrium, multiple time step molecular dynamics lets us investigate the rheology of molecular fluids; (3) Chain molecule Monte Carlo simulations in the Gibbs ensemble now permit calculation of phase equilibrium of long-chain molecular systems.