Determination of the distance-dependent viscosity of mixtures in parallel slabs using non-equilibrium molecular dynamics

0388530 - ÚCHP 2013 RIV GB eng J - Článek v odborném periodiku
Pařez, Stanislav - Předota, M.
Determination of the distance-dependent viscosity of mixtures in parallel slabs using non-equilibrium molecular dynamics.
Physical Chemistry Chemical Physics. Roč. 14, č. 10 (2012), s. 3640-3650. ISSN 1463-9076. E-ISSN 1463-9084
Grant CEP: GA ČR GA203/08/0094
Institucionální podpora: RVO:67985858
Klíčová slova: interface * viscosity * molecular simulatiion
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 3.829, rok: 2012

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
Trvalý link: http://hdl.handle.net/11104/0217435