吴建中教授报告 吴建中教授报告

最小化 最大化

题目:Density Functional Theory: A Chemical Engineering Approach

 

报告人:Prof. JianzhongWu

Department of Chemical and Environmental Engineering 

Department of Mathematics

University of California, Riverside

 

Abstract
 

Density functional theory (DFT) offers a generic mathematical framework to describe the equilibrium or ground-state properties of chemical systems and condensed matter in terms of one-body density profiles. Although the original concepts, introduced first by Pierre Hohenbergand Walter Kohn in 1964, were intended to provide an alternative to solving the Schrödinger equation for electronic wave functions at 0 K, the theoretical procedure can be similarly applied to arbitrary many-body systems at equilibrium and to various thermodynamic models for simple fluids and polymeric materials. This talk presents a family of density functionalsthat can be used to predict the structural and physicochemical properties of complex molecular systems such as inhomogeneous electrolyte solutions and ionic liquids, polyelectrolytes, block copolymers and brushes. Examples will be given to illustrate DFT including applications to gas adsorption in nanoporousmaterials, electric-double layer supercapacitors, polymer composites, and self- assembly of viral capsids.