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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| Format: | Article |
| Language: | English |
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Nature Portfolio
2021-06-01
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| Series: | Scientific Reports |
| Online Access: | https://doi.org/10.1038/s41598-021-91727-w |
| _version_ | 1830449672054898688 |
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| author | Gabriela Guevara-Carrion Robin Fingerhut Jadran Vrabec |
| author_facet | Gabriela Guevara-Carrion Robin Fingerhut Jadran Vrabec |
| author_sort | Gabriela Guevara-Carrion |
| collection | DOAJ |
| 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. |
| first_indexed | 2024-12-21T08:01:25Z |
| format | Article |
| id | doaj.art-1741f3879a6048af857f8cb51b26465d |
| institution | Directory Open Access Journal |
| issn | 2045-2322 |
| language | English |
| last_indexed | 2024-12-21T08:01:25Z |
| publishDate | 2021-06-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Reports |
| spelling | doaj.art-1741f3879a6048af857f8cb51b26465d2022-12-21T19:10:53ZengNature PortfolioScientific Reports2045-23222021-06-0111111310.1038/s41598-021-91727-wDiffusion in multicomponent aqueous alcoholic mixturesGabriela Guevara-Carrion0Robin Fingerhut1Jadran Vrabec2Thermodynamics and Process Engineering, Technical University of BerlinThermodynamics and Process Engineering, Technical University of BerlinThermodynamics and Process Engineering, Technical University of BerlinAbstract 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.https://doi.org/10.1038/s41598-021-91727-w |
| spellingShingle | Gabriela Guevara-Carrion Robin Fingerhut Jadran Vrabec Diffusion in multicomponent aqueous alcoholic mixtures Scientific Reports |
| title | 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_short | Diffusion in multicomponent aqueous alcoholic mixtures |
| title_sort | diffusion in multicomponent aqueous alcoholic mixtures |
| url | https://doi.org/10.1038/s41598-021-91727-w |
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