Statistical Mechanics of the Liquid State

液态统计力学

• 批准号: 9315781
• 负责人: George Stell
• 金额: $ 35.18万
• 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: 1993
• 资助国家: 美国
• 起止时间: 1993-12-15 至 1996-11-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9315781&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 work in statistical mechanical studies of liquids. The research focuses on understanding and predicting thermodynamics, structure, and transport properties as a function of the underlying interactions among the constituent molecules with a special focus on ionic and dipolar fluids. The methodology which is used includes: 1) Ornstein-Zernike formalism for treating molecular correlation functions between pairs of particles; 2) Boltzmann's method which yields a hierarchy of equations relating molecular distribution functions; 3) "replica" methods which enable one to relate quenched-annealed systems to an equivalent class of fully equilibrated systems; and 4) computer simulations. Studies to be conducted include: 1) phase transitions and critical phenomena in ionic, dipolar and off-lattice spin fluids; 2) Quenched-annealed binary mixtures; 3) Random sequential addition to surfaces; and 4) spin glasses. Stell's 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.

乔治斯特尔是由一个赠款的理论和 计算化学计划继续他的工作， 液体的统计力学研究。 研究 重点关注理解和预测热力学， 结构和输运性质作为一个功能的 构成分子之间的潜在相互作用， 特别关注离子和偶极流体。 的方法 其中包括：1）Ornstein-Zernike形式主义， 处理成对分子之间的分子相关函数， 2）玻尔兹曼方法，它产生了一个层次结构， 与分子分布函数相关的方程; 3） “复制”方法，使人们能够将淬火-退火 系统与等效的完全平衡系统; （4）计算机模拟。 拟进行的研究包括： 1)在离子、偶极、 非晶格自旋流体; 2）淬火-退火二元 混合物; 3）随机顺序添加到表面;以及4） 旋转眼镜。 Stell的研究提供了一个重要的分子水平 了解分子物种的详细相互作用 在凝聚相。 这种理解水平很重要 在化学领域，由于大多数化学物质 反应在水溶液中或在 液相 的更透彻理解 凝聚相的热力学和输运性质 系统，特别是离子和极性流体，将有助于 高效化工设计与工程 流程.