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: 0613401
• 负责人: Bruce Berne
• 金额: --
• 依托单位: Columbia University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2006
• 资助国家: 美国
• 起止时间: 2006-09-01 至 2010-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0613401&HistoricalAwards=false
• 关键词: Molecular; Dynamics; Monte; Carlo; Simulations

Bruce Berne of Columbia University is supported by an award from the Theoretical and Computational Chemistry program to carry out research on the theoretical and computational investigation of room temperature ionic liquids which have gained recent attention as potential green solvents. The research is helping to advance the detailed understanding of their physical properties from a molecular point of view. Berne and co-workers, building on their prior successful work in developing polarizable force fields for water, are now developing a polarizable force field for these ionic liquids. Further studies involving molecular dynamics simulations of several biomolecules in ionic liquids are being carried out. The work is helping to determine which ionic liquid structures enhance protein solubility as well as identifying the amount of water which is critical for dissolving proteins in ionic liquids. The ultimate goal is to be able to design biologically compatible ionic liquids. The work is having a broader impact on environmental science as well as advancing basic physical chemistry concepts of solubility.

哥伦比亚大学的Bruce Berne获得了理论和计算化学项目的奖励，他对室温离子液体进行了理论和计算研究，这种液体作为潜在的绿色溶剂最近受到了关注。这项研究有助于从分子的角度详细了解它们的物理性质。Berne和他的同事们，在他们之前成功开发水的极化力场的基础上，现在正在开发这些离子液体的极化力场。进一步的研究包括离子液体中几种生物分子的分子动力学模拟正在进行中。这项工作有助于确定哪种离子液体结构能提高蛋白质的溶解度，并确定离子液体中溶解蛋白质的关键水量。最终的目标是能够设计出生物相容的离子液体。这项工作正在对环境科学产生更广泛的影响，同时也推进了溶解度的基本物理化学概念。