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Title: Mutual diffusion of binary liquid mixtures containing methanol, ethanol, acetone, benzene, cyclohexane, toluene, and carbon tetrachloride

Abstract

Mutual diffusion coefficients of all 20 binary liquid mixtures that can be formed out of methanol, ethanol, acetone, benzene, cyclohexane, toluene, and carbon tetrachloride without a miscibility gap are studied at ambient conditions of temperature and pressure in the entire composition range. The considered mixtures show a varying mixing behavior from almost ideal to strongly non-ideal. Predictive molecular dynamics simulations employing the Green-Kubo formalism are carried out. Radial distribution functions are analyzed to gain an understanding of the liquid structure influencing the diffusion processes. It is shown that cluster formation in mixtures containing one alcoholic component has a significant impact on the diffusion process. The estimation of the thermodynamic factor from experimental vapor-liquid equilibrium data is investigated, considering three excess Gibbs energy models, i.e., Wilson, NRTL, and UNIQUAC. It is found that the Wilson model yields the thermodynamic factor that best suits the simulation results for the prediction of the Fick diffusion coefficient. Four semi-empirical methods for the prediction of the self-diffusion coefficients and nine predictive equations for the Fick diffusion coefficient are assessed and it is found that methods based on local composition models are more reliable. Finally, the shear viscosity and thermal conductivity are predicted and in mostmore » cases favorably compared with experimental literature values.« less

Authors:
; ; ;  [1]
  1. Thermodynamics and Energy Technology, University of Paderborn, 33098 Paderborn (Germany)
Publication Date:
OSTI Identifier:
22657863
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 144; Journal Issue: 12; Other Information: (c) 2016 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ACETONE; BENZENE; BINARY MIXTURES; CARBON TETRACHLORIDE; CHLORIDES; CYCLOHEXANE; DISTRIBUTION FUNCTIONS; ETHANOL; EXPERIMENTAL DATA; LIQUIDS; METHANOL; MOLECULAR DYNAMICS METHOD; SELF-DIFFUSION; SIMULATION; SPATIAL DISTRIBUTION; THERMAL CONDUCTIVITY; TOLUENE

Citation Formats

Guevara-Carrion, Gabriela, Janzen, Tatjana, Muñoz-Muñoz, Y. Mauricio, and Vrabec, Jadran. Mutual diffusion of binary liquid mixtures containing methanol, ethanol, acetone, benzene, cyclohexane, toluene, and carbon tetrachloride. United States: N. p., 2016. Web. doi:10.1063/1.4943395.
Guevara-Carrion, Gabriela, Janzen, Tatjana, Muñoz-Muñoz, Y. Mauricio, & Vrabec, Jadran. Mutual diffusion of binary liquid mixtures containing methanol, ethanol, acetone, benzene, cyclohexane, toluene, and carbon tetrachloride. United States. https://doi.org/10.1063/1.4943395
Guevara-Carrion, Gabriela, Janzen, Tatjana, Muñoz-Muñoz, Y. Mauricio, and Vrabec, Jadran. 2016. "Mutual diffusion of binary liquid mixtures containing methanol, ethanol, acetone, benzene, cyclohexane, toluene, and carbon tetrachloride". United States. https://doi.org/10.1063/1.4943395.
@article{osti_22657863,
title = {Mutual diffusion of binary liquid mixtures containing methanol, ethanol, acetone, benzene, cyclohexane, toluene, and carbon tetrachloride},
author = {Guevara-Carrion, Gabriela and Janzen, Tatjana and Muñoz-Muñoz, Y. Mauricio and Vrabec, Jadran},
abstractNote = {Mutual diffusion coefficients of all 20 binary liquid mixtures that can be formed out of methanol, ethanol, acetone, benzene, cyclohexane, toluene, and carbon tetrachloride without a miscibility gap are studied at ambient conditions of temperature and pressure in the entire composition range. The considered mixtures show a varying mixing behavior from almost ideal to strongly non-ideal. Predictive molecular dynamics simulations employing the Green-Kubo formalism are carried out. Radial distribution functions are analyzed to gain an understanding of the liquid structure influencing the diffusion processes. It is shown that cluster formation in mixtures containing one alcoholic component has a significant impact on the diffusion process. The estimation of the thermodynamic factor from experimental vapor-liquid equilibrium data is investigated, considering three excess Gibbs energy models, i.e., Wilson, NRTL, and UNIQUAC. It is found that the Wilson model yields the thermodynamic factor that best suits the simulation results for the prediction of the Fick diffusion coefficient. Four semi-empirical methods for the prediction of the self-diffusion coefficients and nine predictive equations for the Fick diffusion coefficient are assessed and it is found that methods based on local composition models are more reliable. Finally, the shear viscosity and thermal conductivity are predicted and in most cases favorably compared with experimental literature values.},
doi = {10.1063/1.4943395},
url = {https://www.osti.gov/biblio/22657863}, journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 12,
volume = 144,
place = {United States},
year = {Mon Mar 28 00:00:00 EDT 2016},
month = {Mon Mar 28 00:00:00 EDT 2016}
}