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Determination of the distance-dependent viscosity of mixtures in parallel slabs using non-equilibrium molecular dynamics
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SYSNO ASEP 0388530 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Determination of the distance-dependent viscosity of mixtures in parallel slabs using non-equilibrium molecular dynamics Author(s) Pařez, Stanislav (UCHP-M) RID, ORCID, SAI
Předota, M. (CZ)Source Title Physical Chemistry Chemical Physics. - : Royal Society of Chemistry - ISSN 1463-9076
Roč. 14, č. 10 (2012), s. 3640-3650Number of pages 11 s. Language eng - English Country GB - United Kingdom Keywords interface ; viscosity ; molecular simulatiion Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects GA203/08/0094 GA ČR - Czech Science Foundation (CSF) Institutional support UCHP-M - RVO:67985858 UT WOS 000300314100045 DOI 10.1039/c2cp22136e Annotation We generalize a technique for determination of the shear viscosity of mixtures in planar slabs using non-equilibrium computer simulations by applying an external force parallel to the surface generating Poiseuille flow. The distance-dependent viscosity of the mixture, given as a function of the distance from the surface, is determined by analysis of the resulting velocity profiles of all species. We present results for a highly non-ideal water + methanol mixture in the whole concentration range between rutile (TiO2) walls. The bulk results are compared to the existing equilibrium molecular dynamics and experimental data while the inhomogeneous viscosity profiles at the interface are interpreted using the structural data and information on hydrogen bonding Workplace Institute of Chemical Process Fundamentals Contact Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227 Year of Publishing 2013
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