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

波士顿大学的John Straub获得了化学部门化学理论，模型和计算方法计划的奖项，以开发模拟经历强相变的分子系统的算法，包括亚稳态和不稳定状态的表征。 Straub和他的同事们开发了广义模拟回火和副本交换算法，这些算法在一系列基准测试系统中表现出上级缩放和采样效率。他们正在扩展和推广这些算法，用于模拟各种突出的问题，包括简单流体中的气液相变，纳米承压水的冻结，以及肽的聚集和组装成功能通道。相变，如冰的融化或水的蒸发，在自然界中无处不在，但在计算机上模拟非常困难。这项研究使科学家和工程师能够更真实地模拟自然。PI和他的研究小组还通过与针头研究所的合作，广泛接触小学，初中和高中学生，包括科学家访问学校和高中学生暑期实习计划。

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.