Theoretical and Computational Studies of Molecular Dynamics

分子动力学的理论与计算研究

• 批准号: 0848233
• 负责人: Joel Bowman
• 金额: $ 40万
• 依托单位: Emory University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2009
• 资助国家: 美国
• 起止时间: 2009-04-01 至 2013-03-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0848233&HistoricalAwards=false
• 关键词: Theoretical; Computational; Studies; Molecular; Dynamics

Joel Bowman of Emory University is supported by an award from the Theoretical and Computational Chemistry program to develop a fully-flexible potential energy surface for water clusters, based on the highest level of ab initio theory. This predictive model for water uses the most accurate two-body and three-body interactions that are obtained and represented using novel mathematical representations having the property that they are invariant with respect to permutation of the identical H atoms. In terms of broader impacts, the focus is on communicating the importance and excitement of studying "the most important molecule", water. A one-day "hands-on" workshop on the computational modeling of water for undergraduates in the Atlanta area is in the planning stages. Additionally, once it is thoroughly tested, the new water potential will be made freely available to other researchers through several publically accesssible websites. It is anticipated that the potential, in conjunction with experimental results, will be used to resolve some hotly debated issues concerning the nature of water.

埃默里大学的乔尔·鲍曼 (Joel Bowman) 获得理论和计算化学项目奖项的支持，基于最高水平的从头算理论，开发了完全灵活的水簇势能表面。 这种水的预测模型使用最准确的二体和三体相互作用，这些相互作用是使用新颖的数学表示法获得和表示的，该数学表示法具有相对于相同 H 原子的排列不变的特性。就更广泛的影响而言，重点是传达研究“最重要的分子”水的重要性和兴奋感。为亚特兰大地区本科生举办的为期一天的水计算模型“实践”研讨会正在规划阶段。此外，一旦经过彻底测试，新的水势将通过几个可公开访问的网站免费提供给其他研究人员。预计这种潜力与实验结果相结合，将用于解决一些有关水性质的激烈争论问题。