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

波士顿大学的王峰获得了理论和计算化学奖，以表彰他试图使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的研究。PI正在开发一种迭代的自适应力匹配方法，以使这些系统的力场能够参数化。他还使用经典的成核理论方法进行原子模拟，并将设计一种新的盆地跳跃动力学蒙特卡罗方案。甲烷笼状化合物在全球碳循环中扮演着重要角色。由于它们是温室气体，环境影响是关键，这项研究正在考虑到这一点，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，其中包括开发高斯模块，供他所在机构的本科生使用。

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.