Quantum Simulation of Chemical Dynamics in Condensed Phases

凝聚相化学动力学的量子模拟

• 批准号: 0910499
• 负责人: Peter Rossky
• 金额: $ 47万
• 依托单位: University of Texas at Austin
• 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: 2009-08-01 至 2013-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0910499&HistoricalAwards=false
• 关键词: Quantum; Simulation; Chemical; Dynamics; Condensed

This award is funded under the American Recovery and Reinvestment Act of 2009 (Public Law 111-5). Peter Rossky of the University of Texas, Austin, is supported by an award from the Theoretical and Computational Chemistry program to carry out research on quantum mechanical simulation of chemical dynamics in condensed phases. The research focuses on three project areas 1) the study of anionic water clusters, i.e. a water cluster with an extra electron; 2) the further development of an approximate method to include quantum effects in molecular dynamics simulations; 3) the study of the electronic and nuclear dynamics of conjugated organic polymers.The techniques developed by the PI and his research group are enhancing the ability of molecular modeling to be used as a tool in critical areas such as advanced materials design, pharmeceutical discovery and nanoscale enginering. The study of anionic clusters promises to increase our understanding of important atmospheric processes, while the applications to organic polymers provides insights needed to develop new photovoltaic materials.

该奖项是根据2009年美国复苏和再投资法案（公法111-5）资助的。德克萨斯大学奥斯汀分校的Peter Rossky获得了理论和计算化学计划的奖项，以开展凝聚相中化学动力学的量子力学模拟研究。本研究集中在三个项目领域：1）阴离子水团簇的研究，即具有额外电子的水团簇; 2）进一步发展近似方法，以将量子效应纳入分子动力学模拟中;第三章共轭有机聚合物的电子和核动力学的研究。PI及其研究小组开发的技术正在提高分子建模的能力，作为关键领域的工具，如先进材料设计，药物发现和纳米工程。对阴离子簇的研究有望增加我们对重要大气过程的理解，而对有机聚合物的应用则为开发新的光伏材料提供了所需的见解。