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Simple computing of the viscosity of water–dioxane mixtures, according to a fluctuating SPC/E‐I h interstitial model
Author(s) -
Ghazouani Anis,
M'halla Jalel
Publication year - 2017
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24841
Subject(s) - simple (philosophy) , viscosity , 1,4 dioxane , thermodynamics , statistical physics , chemistry , computational chemistry , materials science , physics , organic chemistry , philosophy , epistemology
In this contribution, we propose a new simple and fast computing approach to model liquid water and water‐1,4 dioxane mixture, which is intermediate between molecular dynamics calculation and lattice fluid H‐bonding theory in which water molecules are arranged according to a fluctuating hexagonal I h network. It generalizes the interstitial mixture models of Samoilov and Pauling by increasing the number of spatial configurations into the space of phases due to the addition of rotations and vibrations of the molecules around their equilibrium positions. The potential energy landscape is determined by the generalization of the Madelung's approach to the molecular water network using simple point charge model (SPC/E partial charges). This approach allows useful predictions as the possibility of incorporation of a molecule of dioxane in the water I h ‐network or how some cooperative dynamic jumps (site ‐ hole) of water molecules, contribute to lower Eyring's activation energies and thus to facilitate the viscous flow. © 2017 Wiley Periodicals, Inc.