Skip to main content
U.S. flag

An official website of the United States government

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.

Molecular dynamics simulation of water-acetonitrile mixtures in a silica slit



Raymond D. Mountain


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.
Journal of Physical Chemistry


acetonitrile, confined mixture, density profile molecular dynamics, orientation profile, silica slit, water


Mountain, R. (2013), Molecular dynamics simulation of water-acetonitrile mixtures in a silica slit, Journal of Physical Chemistry, [online], (Accessed May 27, 2024)


If you have any questions about this publication or are having problems accessing it, please contact

Created February 6, 2013, Updated November 10, 2018