POWRE: Molecular Modeling of Electrochemical Systems

POWRE：电化学系统的分子建模

• 批准号: 9720537
• 负责人: Perla Balbuena
• 金额: $ 7.5万
• 依托单位: University of South Carolina at Columbia
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1997
• 资助国家: 美国
• 起止时间: 1997-11-01 至 1999-04-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9720537&HistoricalAwards=false
• 关键词: POWRE; Molecular; Modeling; Electrochemical; Systems

ABSTRACT CTS-9720537 Perla B. Balbuena Professor Balbuena will investigate theoretically the intercalcation of lithium into solid electrode, the diffusion of lithium through the electrolyte, the formation of surface film on the electrodes, and the influence of much film on electrochemical behavior of electrodes. An application of this research is in Li-ion batteries development. Quantum ab initio and molecular dynamics simulations will be used to characterize electronic, atomic, and molecular properties of these systems. This research will allow Professor Balbuena, a recently appointed Assistant Professor, to strengthen her career in the area of computational prediction of electrochemical and materials properties.

摘要CTS-9720537 Perla B。Balbuena Balbuena教授将从理论上研究锂嵌入固体电极、锂在电解质中的扩散、电极表面膜的形成以及多膜对电极电化学行为的影响。 这项研究的一个应用是在锂离子电池的开发。 量子从头算和分子动力学模拟将用于表征这些系统的电子，原子和分子性质。 这项研究将使最近任命的助理教授Balbuena教授能够加强她在电化学和材料特性的计算预测领域的职业生涯。