Statistical Mechanics of the Liquid State

液态统计力学

• 批准号: 9615736
• 负责人: George Stell
• 金额: $ 36.6万
• 依托单位: SUNY at Stony Brook
• 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: 1997-01-01 至 2000-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9615736&HistoricalAwards=false
• 关键词: Statistical; Mechanics; Liquid; State

George Stell is supported by a grant from the Theoretical and Computational Chemistry Program to continue his research in the statistical mechanics of liquids. The research is directed at trying to understand complex fluid properties in terms of the long and short range interactions between idealized particles. Variations of the Ornstein-Zernike integral equation method are used which are validated by Monte Carlo simulations. Special emphasis is placed on understanding ionic and dipolar fluids as well as fluids that are chemically associating. The role of ionic association due to strong electrostatic interactions is being studied with special focus on the effect that ion/ion pair and ion-pair/ion-pair interactions have on the thermodynamics of phase separation and on fluid structure near the critical point. This research provides an important molecular level understanding of the detailed interaction of molecular species in condensed phases. This level of understanding is important in the field of chemistry since the large majority of chemical reactions take place either in aqueous solution or in the liquid phase. A more thorough understanding of the thermodynamic and transport properties of condensed phase systems, particularly ionic and polar fluids, will aid in the design and engineering of efficient chemical engineering processes.

乔治·斯特尔得到了理论与计算化学计划的资助，继续他在液体统计力学方面的研究。这项研究的目的是试图从理想粒子之间的长程和短程相互作用的角度来理解复杂的流体特性。文中采用了Ornstein-Zernike积分方程方法的变体，并通过蒙特卡罗模拟进行了验证。特别强调的是理解离子和偶极流体以及化学结合的流体。在强静电相互作用下离子缔合的作用正在被研究，特别关注离子/离子对和离子对/离子对相互作用对相分离热力学和临界点附近流体结构的影响。本研究对凝聚态中分子种类的详细相互作用提供了重要的分子水平认识。这种程度的理解在化学领域是重要的，因为绝大多数化学反应不是在水溶液中发生就是在液相中发生。对凝聚相系统，特别是离子流体和极性流体的热力学和输运性质有更深入的了解，将有助于高效化工过程的设计和工程。