Algorithms for the simulation of strong phase changes in complex molecular systems

点击翻译按钮获取中文摘要

John Straub of Boston University is supported by an award from the Chemical Theory, Models and Computational Methods program in the Chemistry division to develop algorithms for the simulation of molecular systems undergoing strong phase transitions, including the characterization of metastable and unstable states. Straub and coworkers have developed generalized simulated tempering and replica exchange algorithms which exhibit superior scaling and sampling efficiency for a series of benchmark systems. They are extending and generalizing these algorithms for the simulation of a variety of outstanding problems, including vapor-liquid phase change in simple fluids, freezing of nano-confined water, and the aggregation and assembly of peptides into functional channels.Phase changes, such as the melting of ice or evaporation of water, are ubiquitous in nature but are very difficult to simulate on a computer. This research enables scientists and engineers to model nature more realistically. The PI and his research group are also involved in extensive outreach to grade school, middle schools and high school students through collaboration with the Pinhead Institute, including visits by scientists to the schools and summer internship programs for high schools students.