The Chemistry of Interfaces using Density Functional Theory

使用密度泛函理论研究界面化学

• 批准号: 8819014
• 负责人: Ronald Lovett
• 金额: $ 20.56万
• 依托单位: Washington University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1989
• 资助国家: 美国
• 起止时间: 1989-01-01 至 1993-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=8819014&HistoricalAwards=false
• 关键词: Chemistry; Interfaces; using; Density; Functional

In this project in the Theoretical and Computational Chemistry Subprogram of the Physical Chemistry Program, Lovett will study integral equations which relate the density and the pair correlation function. The problems are important for the determination of the spatial variation of the density in interfacial regions such as liquid-vapor or liquid-solid interfaces, of the profile of fluids adsorbed onto walls or solids, and of the variation of ion concentrations at electrolyte-electrode boundaries. An abstract argument shows that the number of solutions to the integral equations is very sensitive to the approximations made for the pair correlation function kernels, with the most likely consequence being the creation of an integral equation which possesses no solution. All the numerical work to date had been undertaken without a clear understanding of how the number of solutions varies with the approximation. The goal of the present work is to show how the number of solutions varies explicitly with the approximations and to provide a concrete connection between the abstract picture and the calculations.

在这个理论与计算化学的项目中， 物理化学计划的子程序，洛维特将研究 积分方程的密度和对 相关函数 这些问题对于 密度的空间变化的测定 界面区域例如液-气或液-固 界面，吸附在壁上的流体轮廓，或 固体，和离子浓度的变化， 电解质-电极边界。 一个抽象的论证表明， 积分方程对所做的近似非常敏感， 对于对相关函数核，最有可能 结果是建立一个积分方程， 没有解决方案。 迄今为止，所有的数字工作都是 在没有明确了解如何进行的情况下， 解随近似值而变化。 的目标 目前的工作是显示如何解决方案的数量变化 明确地与近似，并提供一个具体的 抽象图像和计算之间的联系。