CAREER: Molecular Dynamics Study of Growth and Dissolution Dynamics of Stable and Meta-Stable Methane Hydrates

波士顿大学的王峰（Feng Wang）获得了理论与计算化学的CAREER奖，他的研究旨在利用计算方法从原子尺度上理解甲烷水合物的生长和溶解过程。PI正在开发一种迭代自适应力匹配方法，以实现这些系统的力场参数化。他还使用经典成核理论方法进行原子模拟，并将设计一个新的盆地跳跃动力学蒙特卡罗方案。甲烷包合物在全球碳循环中发挥着重要作用。由于它们是温室气体，因此对环境的影响是关键，并且在本研究中正在考虑到这一点，该研究的重点是开发新的方法来对这些重要分子进行计算机模拟。PI还在制定一项教育计划，其中包括为他所在学院的本科生开发高斯模块。

Feng Wang of Boston University is supported by a CAREER award from the Theoretical and Computational Chemistry for research that seeks to employ computational methodologies to gain an atomistic scale understanding of the growth and dissolution processes of methane hydrates. The PI is developing an iterative adaptive force-matching method to enable the parameterization of force fields for these systems. He is also using a classical nucleation theory approach for carrying out atomistic simulations and will devise a new basin-hopping kinetic Monte Carlo scheme. Methane clathrates play an important role in the global carbon cycle. Since they are greenhouse gases, environmental implications are key and are being taken into account in this research, which focuses on developing new ways to do computer simulations of these important molecules. The PI is also devising an education plan which involves the development of Gaussian modules for use by undergraduates at his insitution.