MD calculated structural properties of clusters in liquid acetonitrile/water mixtures with various contents of acetonitrile

Authors :: Oldiges, Christian
Wittler, Kai
Tonsing, Thorsten
Alijah, Alexander
Source :: Journal of Physical Chemistry A. August 8, 2002, Vol. 106 Issue 31, 7147-7154
Publication Year :: 2002
Abstract: The differences in water and acetonitrile structures in a binary system due to local compositional dissimilarities are examined through molecular dynamic simulations. The results for the acetonitrile group structures are found to be consistent with the experimental data of binary acetonitrile/water mixtures.

Subjects :: Chemistry, Physical and theoretical -- Research
Water -- Structure
Water -- Research
Acetonitrile -- Structure
Acetonitrile -- Research
Molecular dynamics -- Analysis
Chemicals, plastics and rubber industries

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