Diffusion in multicomponent aqueous alcoholic mixtures

Abstract The Fick diffusion coefficient matrix of the highly associating quaternary mixture water + methanol + ethanol + 2-propanol as well as its ternary and binary subsystems is analyzed with molecular dynamics simulation techniques. Three of the ternary subsystems are studied in this sense for th...

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Autores principales:	Gabriela Guevara-Carrion, Robin Fingerhut, Jadran Vrabec
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/1741f3879a6048af857f8cb51b26465d
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spelling	oai:doaj.org-article:1741f3879a6048af857f8cb51b26465d2021-12-02T14:58:25ZDiffusion in multicomponent aqueous alcoholic mixtures10.1038/s41598-021-91727-w2045-2322https://doaj.org/article/1741f3879a6048af857f8cb51b26465d2021-06-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-91727-whttps://doaj.org/toc/2045-2322Abstract The Fick diffusion coefficient matrix of the highly associating quaternary mixture water + methanol + ethanol + 2-propanol as well as its ternary and binary subsystems is analyzed with molecular dynamics simulation techniques. Three of the ternary subsystems are studied in this sense for the first time. The predictive capability of the employed force fields, which were sampled with the Green–Kubo formalism and Kirkwood–Buff integration, is confirmed by comparison with experimental literature data on vapor-liquid equilibrium, shear viscosity and Fick diffusion coefficient, wherever possible. A thorough analysis of the finite size effects on the simulative calculation of diffusion coefficients of multicomponent systems is carried out. Moreover, the dependence of the Fick diffusion coefficient matrix on the velocity reference frame and component order is analyzed. Their influence is found to be less significant for the main matrix elements, reaching a maximum variation of 19%. The large differences found for the cross elements upon variation of the reference frame hinder a straightforward interpretation of the Fick diffusion coefficient matrix with respect to the presence of diffusive coupling effects.Gabriela Guevara-CarrionRobin FingerhutJadran VrabecNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-13 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Gabriela Guevara-Carrion Robin Fingerhut Jadran Vrabec Diffusion in multicomponent aqueous alcoholic mixtures
description	Abstract The Fick diffusion coefficient matrix of the highly associating quaternary mixture water + methanol + ethanol + 2-propanol as well as its ternary and binary subsystems is analyzed with molecular dynamics simulation techniques. Three of the ternary subsystems are studied in this sense for the first time. The predictive capability of the employed force fields, which were sampled with the Green–Kubo formalism and Kirkwood–Buff integration, is confirmed by comparison with experimental literature data on vapor-liquid equilibrium, shear viscosity and Fick diffusion coefficient, wherever possible. A thorough analysis of the finite size effects on the simulative calculation of diffusion coefficients of multicomponent systems is carried out. Moreover, the dependence of the Fick diffusion coefficient matrix on the velocity reference frame and component order is analyzed. Their influence is found to be less significant for the main matrix elements, reaching a maximum variation of 19%. The large differences found for the cross elements upon variation of the reference frame hinder a straightforward interpretation of the Fick diffusion coefficient matrix with respect to the presence of diffusive coupling effects.
format	article
author	Gabriela Guevara-Carrion Robin Fingerhut Jadran Vrabec
author_facet	Gabriela Guevara-Carrion Robin Fingerhut Jadran Vrabec
author_sort	Gabriela Guevara-Carrion
title	Diffusion in multicomponent aqueous alcoholic mixtures
title_short	Diffusion in multicomponent aqueous alcoholic mixtures
title_full	Diffusion in multicomponent aqueous alcoholic mixtures
title_fullStr	Diffusion in multicomponent aqueous alcoholic mixtures
title_full_unstemmed	Diffusion in multicomponent aqueous alcoholic mixtures
title_sort	diffusion in multicomponent aqueous alcoholic mixtures
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/1741f3879a6048af857f8cb51b26465d
work_keys_str_mv	AT gabrielaguevaracarrion diffusioninmulticomponentaqueousalcoholicmixtures AT robinfingerhut diffusioninmulticomponentaqueousalcoholicmixtures AT jadranvrabec diffusioninmulticomponentaqueousalcoholicmixtures
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Diffusion in multicomponent aqueous alcoholic mixtures

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