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Density Functional Theory for the Associating Fluid of A_a Type

Author: LiuDongZhou
Tutor: WangHaiJun
School: Hebei University
Course: Polymer Chemistry and Physics
Keywords: Density functional theory Effective chemical potential Associating hard sphere fluid Density distribution The degree of response
CLC: O414.1
Type: Master's thesis
Year: 2009
Downloads: 12
Quote: 0
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The basis of the hard - sphere fluid density functional theory (Density Functional Theory, DFT) , combined with the statistical theory of polymer reaction method to study the limited infinite parallel between the hard wall type associating hard sphere fluid obtained the equilibrium density distribution , and to further explore the effects of system parameters for associating hard sphere fluid equilibrium density distribution . The article is divided into three parts , the main contents are as follows : Chapter 1 : Overview . Briefly describes the development process of the density functional theory and fundamental measure theory , theory and the current status and development direction of the classification description . Chapter 2 : associating hard sphere fluid of density functional theory . The application of the principle of statistical mechanics , combined with the hard sphere fluid of density functional theory , in the case of the association of two different methods , effective chemical potential of the hard sphere fluid equilibrium density distribution parameters as the number of functional groups and reaction degree the changes were studied , and the results were analyzed and discussed . The results show that , with the monomer functional group number and the system reaction degree of change , the system equilibrium density distribution will change , thus the number of functional groups and the degree of response are two important factors that affect the system state of aggregation . Chapter 3: prospects and outlook . Application Associating Fluid density functional theory , this chapter predicts several possible direction of development .

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