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Comparison of Perturbation Theory and mean spherical approximation Based on Molecular Simulation Data

Chinese Journal of Chemical Engineering 1999年第1期7卷 10-19页

作者：刘文彬李以圭陆九芳清华大学化工系北京

A comprehensive study on various internal energies for the dipolar hard sphere fluids, including Stockmayer fluids, the mixtures of Lennard-Jones and Stockmayer and Stockmayer fluids and the electrolyte solutions is reported based on the perturbation theory and mean spherical approximation. Compared with the results of molecular simulations, it is shown that the perturbation theory is better than the mean spherical approximation.

关键词： perturbation theory mean spherical approximation molecular simulation internal energies

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Recent Advances in Study on Thermodynamic Models for Real Systems Including Electrolytes

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Tsinghua Science and Technology 2006年第2期11卷 181-187页

作者：李以圭 State Key Laboratory of Chemical Engineering Department of Chemical Engineering Tsinghua University Beijing 100084 China

A comprehensive review of recent advances in study on thermodynamic models for real electrolyte solutions is presented. The differences between primitive and non-primitive electrolyte models are demonstrated. Some new thermodynamic models for electrolyte solutions based on the mean spherical approximation and perturbation theory are introduced. An extended scaled-particle theory and modified CleggPitzer equation are presented for physical and chemical absorption processes with mixed solvents, respectively. A pseudo one-component two-Yukawa equation of state is used for the aqueous two-phase extraction process in charged colloidal systems.

关键词： primitive and non-primitive electrolyte models mean spherical approximation scaled-particletheory Clegg-Pitzer equation physical absorption chemical absorption aqueous two-phaseextraction two-Yukawa potential

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Recent Advances in the Use of Statistical Mechanics to Establish Molecular Thermodynamic Models for Electrolyte Solutions

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Tsinghua Science and Technology 2004年第4期9卷 444-454页

作者：李以圭 Department of Chemical Engineering Tsinghua UniversityBeijing 100084 China

Based on statistical mechanics, a review of recent theoretical studies of real electrolyte solutions is presented from three aspects, namely, molecular simulation, mean spherical approximation (MSA), and perturbation theory. Recent advances in studies of three kinds of electrostatic potentials of mean force, three kinds of internal energies (ion-ion, ion-dipole, and dipole-dipole interactions), and three kinds of electro-lyte models (primitive, non-primitive, and solvent primitive models) are introduced. The advantages and dis-advantages between primitive and non-primitive models, and between MSA and perturbation theory are dis-cussed. Some new equations of state (EOSs) based on MSA and perturbation theory for real electrolyte so-lutions are introduced. The one-Yukawa EOS and the two-Yukawa EOS for charged colloid systems are presented.

关键词： statistical mechanics electrolyte solutions molecular simulation perturbation theory mean spherical approximation primitive and non-primitive models equation of state

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