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- W1788573880 abstract "Density functional theory (DFT) provides a powerful computational tool for study of the structure and thermodynamic properties of both bulk and inhomogeneous fluids. On the one hand, DFT is able to describe the microscopic structure and meso/macroscopic properties on the basis of intermolecular forces; and on the other hand, it connects seamlessly with conventional phenomenological equations for modeling macroscopic phenomena. The DFT-based methods are generic yet versatile they are naturally applicable to systems with multiple length scales that may fail alternative computational methods. This chapter presents a tutorial overview of the basic concepts of DFT for classical systems, the mathematical relations linking the microstructure and correlation functions to measurable thermodynamic quantities, and connections of DFT to conventional liquid-state theories. While for pedagogy the discussion is limited to one-component simple fluids, similar ideas and concepts are applicable to mixtures and polymeric systems of practical concern. This chapter also covers a few theoretical approaches to formulate the thermodynamic functional. Some illustrative examples are given on applications to liquid structure, interfacial properties, and surface and colloidal forces." @default.
- W1788573880 created "2016-06-24" @default.
- W1788573880 creator A5088942752 @default.
- W1788573880 date "2008-12-20" @default.
- W1788573880 modified "2023-09-26" @default.
- W1788573880 title "Density Functional Theory for Liquid Structure and Thermodynamics" @default.
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- W1788573880 doi "https://doi.org/10.1007/978-3-540-69116-7_1" @default.
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