Mountain, R.
(2013),
Molecular dynamics simulation of water-acetonitrile mixtures in a silica slit, Journal of Physical Chemistry, [online], https://doi.org/10.1021/jp3083562
(Accessed December 14, 2024)
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Molecular dynamics simulation of water-acetonitrile mixtures in a silica slit
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Abstract
Molecular dynamics simulations of aqueous acetonitrile confined in a planar silica slit are presented. It is found, in agreement with experimental observations, that a thin layer of water that excludes acetonitrile is in contact with the hydrophillic silica surface. The organization of the fluid-silica interfacial region is described for fluids with overall mole fractions of water varying from 0 to 1 at 298~K. The density of the fluid in the central region of the slit is set to be close to the density of the liquid for the temperature and overall composition of the mixture.Citation
Journal of Physical Chemistry
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Keywords
acetonitrile, confined mixture, density profile molecular dynamics, orientation profile, silica slit, water
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Created February 6, 2013, Updated November 10, 2018