- 3:15 PM

Progress and Outlook for Molecular Dynamics Simulation

Edward J. Maginn, Department of Chemical and Biomolecular Engineering, University of Notre Dame, 182 Fitzpatrick Hall, Notre Dame, IN 46556

Atomistic-level simulation of the condensed phase was one of the earliest applications of the digital computer. Alder and Wainwright at Livermore, Rahman at Argonne and Verlet at Yeshiva University were among the pioneers in the 1950s and 1960s in the use of a deterministic method called “molecular dynamics” to compute the properties of simple liquids. Most of these early studies were concerned with computing the properties of either idealized “hard” fluids or more realistic but still simple liquids such as argon. A major objective of this work was to compare the results of these computer “experiments” with predictions made from emergent liquid state theories. Since that time, advances in algorithms and techniques, coupled with an explosive growth in computer power, have led to the widespread use of atomistic simulations in the study of condensed phases. It is now common for molecular dynamics to be applied to complex systems such as proteins, surfactants, organic mixtures, electrolytes and polymers. While memory and processor speed limited the early simulations to a few hundred atoms, it is now commonplace to see simulations containing millions of atoms. In fact, using 64,000 processors on the new Blue Gene / Light computer, researchers at the Lawrence Livermore National Laboratory have carried out a simulation of 4 X 10^10 atoms! As important, the sophistication with which intermolecular interactions can be modelled has improved greatly, and the timescales over which molecular motions can be studied has increased substantially. In this talk, we will review the history of molecular dynamics, highlight the role chemists and chemical engineers have played in developing molecular dynamics into a useful tool, and try to predict what some of the applications of molecular dynamics will be in the future.