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Density Functional Theory Study for the Charged Hard Sphere Fluids

Author: KangYanShuang
Tutor: WangHaiJun
School: Hebei University
Course: Polymer Chemistry and Physics
Keywords: Density functional theory charged hard sphere fluids packing fraction excluded volume
CLC: O414.1
Type: Master's thesis
Year: 2009
Downloads: 11
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Abstract


The physical and chemical properties of fluids confined in micro-cavity differ significantly from that of bulk fluids.This leads to the wide uses of microporous and mesoporous materials in the fields of chemistry, chemical industry and engineering. As a result, the properties of fluids in micro-cavity with various geometries have attracted intense attentions. As is well known, the charged fluid such as plasma, ionic liquid and electrolyte solution is an important component of fluids in nature. For the charged fluids, the long-range Coulomb interaction between particles plays a fundamental role in determining the aggregated state and properties of the system. Thus it is worthwhile studying the properties of charged hard sphere fluids confined in various micro-cavity. In this thesis, we will study the properties of charged fluids in different confined geometries by using the density functional theory.The dissertation of M.S. degree is mainly composed of three chapters:The first chapter:Introduction.We carry on a simply review on the basic theory of statistical mechanics.Starting from the principle of the statistical mechanics, we derive the Hohenberg-Kohn theorem and introduce the basic concepts of density distribution function and correlation function. In addition, several typical methods to build free energy functions are summarized.The second chapter:The density profiles of charged hard sphere fluids in confined geometry. The Helmholtz free energy and equilibrium density profiles of charged hard sphere fluids confined in parallel hard walls and spherical micro-cavity are calculate in terms of DFT and MFMT. The effects of charge, electric field, packing fraction on equilibrium density profiles are presented. It is shown that these factors can give rise to significant influence on the aggregated structure of the charged hard sphere fluids.The third chapter:Summary and outlook. In this chapter the main results of this paper is summarized.

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