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

职业：稳定和亚稳定甲烷水合物生长和溶解动力学的分子动力学研究

• 批准号: 1305444
• 负责人: Feng Wang
• 金额: $ 2.46万
• 依托单位: University of Arkansas
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2012
• 资助国家: 美国
• 起止时间: 2012-09-01 至 2014-01-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1305444&HistoricalAwards=false
• 关键词: CAREER; Molecular; Dynamics; Study; Growth

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.

波士顿大学的Feng Wang获得了理论和计算化学的CAREER奖，该奖项旨在利用计算方法来获得甲烷水合物生长和溶解过程的原子尺度理解。 PI正在开发一种迭代自适应力匹配方法，以使这些系统的力场参数化。 他还使用经典的成核理论方法进行原子模拟，并将设计一个新的盆地跳跃动力学蒙特卡罗计划。 甲烷笼形化合物在全球碳循环中起着重要的作用。 由于它们是温室气体，环境影响是关键，并在这项研究中考虑到，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还制定了一项教育计划，其中包括开发高斯模块，供他所在机构的本科生使用。