Molecular Dynamics and Monte Carlo Simulations of Classical and Quantum Systems

经典和量子系统的分子动力学和蒙特卡罗模拟

• 批准号: 9610531
• 负责人: Bruce Berne
• 金额: $ 72万
• 依托单位: Columbia University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1997
• 资助国家: 美国
• 起止时间: 1997-05-01 至 2001-04-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9610531&HistoricalAwards=false
• 关键词: Molecular; Dynamics; Monte; Carlo; Simulations

In this project in the Physical Chemistry Program of the Chemistry Division, Bruce Berne of the Department of Chemistry of Columbia University will study solvent effects on chemical dynamics in solution, spectral line shapes and energy transport in classical and quantum many body systems using theoretical and computational methods. New techniques in Monte Carlo, Quantum Monte Carlo and molecular dynamics will be developed. In particular systems with long range forces will be studied and multiple time scale techniques will be developed. One other highlight of this research is the development of realistic polarizable force fields. The development and application of advanced computer simulation techniques such as those of this project are of importance for the understanding of the mechanism of solvation in simple ionic solutions as well as for the mechanism of solvation and stabilization of macromolecules of biological importance.

在化学系物理化学计划的这个项目中，哥伦比亚大学化学系的布鲁斯·伯尔尼将利用理论和计算方法研究溶剂对溶液中化学动力学的影响、经典和量子多体系统中的谱线形状和能量传输。蒙特卡罗、量子蒙特卡罗和分子动力学的新技术将得到发展。特别是，将研究具有远程作用力的系统，并将开发多时间尺度技术。这项研究的另一个亮点是现实可极化力场的发展。这类先进的计算机模拟技术的发展和应用对于理解简单离子溶液中的溶剂化机理以及具有重要生物学意义的大分子的溶剂化和稳定化机理具有重要意义。