SGER: Approximate Density Functional Theory for Predicting the Structural and Interfacial Properties of Complex Fluids

SGER：用于预测复杂流体的结构和界面特性的近似密度泛函理论

• 批准号: 0406100
• 负责人: Jianzhong Wu
• 金额: $ 9.6万
• 依托单位: University of California-Riverside
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2003
• 资助国家: 美国
• 起止时间: 2003-12-15 至 2005-11-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0406100&HistoricalAwards=false
• 关键词: SGER; Approximate; Density; Functional; Theory

Wu, JianzhongU of Cal - Riverside "SGER: Approximate Density Functional Theory for Predicting the Structural and Interfacial Properties of Complex Fluids"This SGER grant seeks to establish a unified density functional theory of complexfluids based on recent achievements from the PI's group in molecular modeling of relatively simple systems including polymeric chains and model colloids. Initial applications indicate that the generalized density functional theory agrees very well with molecular simulation results for the density distributions in confined geometries, adsorption isotherms, and pair correlation functions of bulk fluids including those for highly asymmetric mixtures of spherical particles and intra- and inter- molecular correlation functions of polymers. To validate its applications to realistic systems with attractive forces and electrostatic interactions, the theory will be further tested with simulation and experimental data for neutral as well as charged confined fluids.The theoretical approach proposed in this work is exploratory and substantially novel in terms of its formulations for the excluded-volume effect and for the chain connectivity as proposed recently in the PI's group, for van der Waals attractions based on the energy approach, and for the Coulomb interactions based on a novel variational approach by Rosenfeld. Besides, it represents the first effort to develop a unified molecular theory that is applicable to bulk as well as inhomogeneous systems at the same level of numerical accuracy using a single set of molecular parameters.The proposed density functional theory will also be tested by correlation/prediction of the structural and thermodynamic properties of liquid water and the solvation of small ions and simple hydrocarbons based on a modified SPC/E model. Broad Impacts: Once established, the unified density functional theory can be used for modeling adsorptions of atomic as well as polymeric fluids in porous materials or at surfaces that are of importance in gas storage, separations, heterogeneous chemical reactions, environmental protection, fuel cells, and the design of porous materials. In particular, development of a reliable molecular model for water that is applicable to inhomogeneous conditions is of crucial importance in solution chemistry, biological and environmental sciences. A reliable molecular theory for atmospheric aerosol formation and gas/particle partitioning of organic compounds is central to understanding the influence of aerosols on atmospheric chemistry, human and ecological health, and climates.

Wu，Cal -Riverside的Jianzhongu“ SGER：预测复杂流体的结构和界面特性的近似密度功能理论”该SGER授予基于PI在PIC的最新成就的统一密度功能理论，基于PI的最新成就，包括相对简单的系统中PI的分子模型，包括相对简单的系统。最初的应用表明，广义密度功能理论与限制的几何形状，吸附等温线和散装流体的配对相关功能（包括高度不对称混合物的球形颗粒以及Polymeral函数的高度不对称混合物）的分子模拟结果非常吻合。为了验证其应用于具有吸引力的力和静电相互作用的现实系统的应用，该理论将通过模拟和实验数据进行进一步测试，以及用于中性和充电的限制流体的实验数据。这项工作中提出的理论方法是探索性的，并且在不排除的磁连接效应和链接中的cains offors of Pi van closib的表现方面是探索性的，并且在PI的连接范围内进行了实质性新颖，并具有探索性，并具有探索性。基于Rosenfeld的新型变异方法的相互作用。此外，它代表了开发统一的分子理论的第一个努力，该理论适用于散装，以及使用一组分子参数在相同数值准确性上的不均匀系统。拟议的密度功能理论也将通过基于液体和液体水的结构和热力学特性的相关性/预测来测试。广泛的影响：一旦建立，统一的密度功能理论可用于建模多孔材料中原子和聚合物流体的吸附，或在气体储存，分离，异质化学反应，环境保护，环境保护，燃料细胞以及多孔材料设计中至关重要的表面。特别是，适用于不均匀条件的可靠分子模型的开发在溶液化学，生物学和环境科学中至关重要。有机化合物的大气气溶胶形成和气体/颗粒分配的可靠分子理论对于理解气溶胶对大气化学，人类和生态健康以及气候的影响至关重要。