Molecular Dynamics and Monte Carlo Simulations of Classical and Quantum Systems

布鲁斯·伯尔尼教授由理论和计算化学计划支持，从事分子动力学和经典和量子系统的蒙特卡罗模拟领域的研究。致力于开发精确的可极化力场，从经典和量子力学的角度确定不同的水溶液如何影响化学反应、溶剂化动力学、谱线形状和能量转移。实现将结合电负性均衡原理和偶极极化率模型来完成。与这项工作并行的是对最大熵法的持续改进。这些技术正在解决的具体问题包括离子液体的模拟、固体表面的分子覆盖和疏水性。离子液体代表着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具有化学侵蚀性的溶剂。由于生物分子和水溶液之间的相互作用，生物相关的过程在体内是不同的。在环境友好的溶剂和生物分子过程的计算描述中，一个常见的理论问题是需要有效和准确地描述主要感兴趣的分子和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，并同时测试了在绿色溶剂和其他技术感兴趣的系统上产生的可极化力场。

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.