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: 0316896
• 负责人: Bruce Berne
• 金额: $ 81万
• 依托单位: Columbia University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2003
• 资助国家: 美国
• 起止时间: 2003-08-01 至 2006-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0316896&HistoricalAwards=false
• 关键词: Molecular; Dynamics; Monte; Carlo; Simulations

Professor Bruce Berne is supported by the Theoretical and Computational Chemistry Program to perform research in the area of molecular dynamics and Monte Carlo simulations of classical and quantum systems. Efforts are concentrated on developing accurate polarizable force fields that determine how various aqueous solutions effect chemical reactions, solvation dynamics, spectral line shapes and energy transfer from both classical and quantum-mechanical viewpoints. Implementation will be accomplished by combining the principle of electronegativity equalization and the dipole polarizability model. Parallel to this work will be the continued improvement of the maximum entropy method. Specific problems being addressed with these techniques include simulation of ionic liquids, molecular overlayers on solid surfaces, and hydrophobicity.Ionic liquids represent a class of environmentally friendly solvents that can eventually replace many of the chemically aggressive counterparts currently used in industrial processes. Biologically relevant processes are different in vivo due to the interaction between the biomolecules and the aqueous solution. A theoretical problem, common to the computational description of environmentally friendly solvents and biomolecular processes, is the need to efficiently and accurately describe electrostatic interactions between the molecules of primary interest and the solvent that contains these molecules. Work supported here addresses the underlying theoretical and algorithmic questions associated with solvation energetics and simultaneously tests the resulting polarizable force fields on green solvents and other systems of technological interest.

教授布鲁斯伯尔尼是由理论和计算化学计划的支持，在分子动力学和经典和量子系统的蒙特卡罗模拟领域进行研究。 努力集中在开发精确的极化力场，确定各种水溶液如何影响化学反应，溶剂化动力学，光谱线形状和能量转移从经典和量子力学的观点。 实施将通过结合电负性均衡和偶极极化率模型的原则来完成。 与这项工作并行的是继续改进最大熵方法。 这些技术解决的具体问题包括离子液体的模拟，固体表面上的分子覆盖层和疏水性。离子液体代表一类环境友好的溶剂，最终可以取代目前工业过程中使用的许多化学侵蚀性的对应物。 由于生物分子和水溶液之间的相互作用，生物相关过程在体内是不同的。 环境友好溶剂和生物分子过程的计算描述中常见的一个理论问题是需要有效且准确地描述主要感兴趣的分子与包含这些分子的溶剂之间的静电相互作用。 这里支持的工作解决了与溶剂化能量学相关的基本理论和算法问题，同时测试了绿色溶剂和其他技术感兴趣的系统上产生的极化力场。