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Computing Activity Coefficients of Binary Lennard-Jones Mixtures by Gibbs-Duhem Integration
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Dietmar Paschek
Published/Copyright:
September 25, 2009
We determine activity coefficients of both components of different binary Lennard-Jones mixtures obtained at T* = 2.0 and ρ* = 0.6 by using two different strategies: (i) direct evaluation of the excess chemical potentials of both components applying the potential distribution theorem, and (ii) using the Gibbs-Duhem integration based on the activity coefficients of the counter-component, which was calculated directly from the potential distribution theorem approach. Both methods lead numerically to similar results and therefore offer a route to determine activity coefficients of mixtures with large complex molecules by alternatively calculating chemical potentials of potentially simpler counter-constituents.
Keywords: Computer Simulation; Molecular Dynamics; Liquid Mixtures; Free Energy Calculation; Activity Coefficients
Received: 2007-8-24
Accepted: 2007-9-5
Published Online: 2009-9-25
Published in Print: 2008-4-1
© Oldenbourg Wissenschaftsverlag
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Keywords for this article
Computer Simulation;
Molecular Dynamics;
Liquid Mixtures;
Free Energy Calculation;
Activity Coefficients
Articles in the same Issue
- Quantum Thermodynamics of the Spontaneous Approach to the Equilibrium State – Irreversible Exponential Decay of a Discrete Quantum State of Entropy Production into a Continuum
- Preparation and Characterization of Mn0.4NixZn0.6−xFe2O4 Soft Spinel Ferrites for Low and High Frequency Applications by Citrate Precursor Method
- Kinetics and Mechanism of Oxidation of Benzoic Acid Hydrazide by Bromate Catalyzed by Anderson Type Hexamolybdochromate(III) in Aqueous Acidic Medium
- Photosensitization of Colloidal TiO2 with ZnTPP and Pyrene
- Mechanistic Studies on the Nucleation of Zinc Sulphide Nanoparticles by Means of XAFS Spectroscopy
- Surface Analysis of Nanoscale Aluminium and Silicon Films Made by Electrodeposition in Ionic Liquids
- Computing Activity Coefficients of Binary Lennard-Jones Mixtures by Gibbs-Duhem Integration
- Electronic Spectra of Hydrogen-Bonded Self and Water Complexes of Indazole
