Fluctuations and micro-heterogeneity in aqueous mixtures

The Journal of Chemical Physics
A PereraBernarda Kežić

Abstract

The problem as to why water-water density correlations are systematically overestimated in computer simulation of aqueous mixtures is examined through an extensive molecular dynamics study of mixtures of the extended single point charge water model with a fully miscible weaker version of it, obtained by scaling down the site partial charges by a factor 2/3, thereby eliminating solute-solvent size differences. The study reveals that enhanced water correlations is a genuine physical effect, and are not an artifact of the simulations or the models, as previously suggested in the context of realistic aqueous mixtures. Rather, they correspond to the existence of strongly correlated water domains, for "weak-water" mole fraction x > 0.4, that modulate the spatial decay of the density correlations. These domains produce a prepeak in the structure factor, suggesting that simple aqueous mixture might behave just like micro-emulsions. The overestimated long range water correlations result from incorrect predictions of the asymptote of these correlations, which themselves arise from size limitations of the simulation box. However, by requiring consistency between thermodynamical and structural expressions of the concentration fluctuations,...Continue Reading

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Citations

Oct 9, 2012·The Journal of Chemical Physics·Bernarda Kežić, Aurélien Perera
Jul 12, 2012·The Journal of Chemical Physics·Bernarda Kežić, Aurélien Perera
Apr 18, 2015·International Journal of Molecular Sciences·Lin ZhaoZi Yang
Oct 24, 2015·The Journal of Chemical Physics·Aurélien Perera, Redha Mazighi
Mar 18, 2015·Physical Chemistry Chemical Physics : PCCP·Martina PožarAurélien Perera
Apr 12, 2016·Magnetic Resonance in Chemistry : MRC·Salvatore BubiciPellegrino Conte
Jan 17, 2019·The Journal of Chemical Physics·Shinichi EnamiAgustín J Colussi
May 11, 2018·Physical Chemistry Chemical Physics : PCCP·Seishi Shimizu, Nobuyuki Matubayasi
Jul 10, 2020·The Journal of Chemical Physics·Anjali S NairBiman Bagchi
May 1, 2018·The Journal of Physical Chemistry. B·Alessio D LavinoDaniele Luca Marchisio

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Methods Mentioned

BETA
small
angle neutron scattering

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