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Molecular Dynamics Study of Water Acetronitrile Mixtures

Published

Author(s)

Raymond D. Mountain

Abstract

The results of a molecular dynamics simulation study of water acetonitrile mixtures over the temperature range 297 K to 415 K are reported. The emphasis is on the microheterogeneous structure present in these mixtures for compositions ranging from 0.1 to 0.9 mole fraction of water. The characterization of the microstructure is presented in terms of site-site pair correlation functions and in terms of the size and shape of water clusters and acetonitrile clusters.
Citation
Journal of Physical Chemistry
Volume
103
Issue
No. 50

Keywords

acetonitrile, clustering, computer simulation, mixture, molecular dynamics, water

Citation

Mountain, R. (1999), Molecular Dynamics Study of Water Acetronitrile Mixtures, Journal of Physical Chemistry (Accessed May 23, 2024)

Issues

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Created October 1, 1999, Updated February 17, 2017