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Molecular Dynamics Study of Water Acetronitrile Mixtures



Raymond D. Mountain


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.
Journal of Physical Chemistry
No. 50


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


Mountain, R. (1999), Molecular Dynamics Study of Water Acetronitrile Mixtures, Journal of Physical Chemistry (Accessed December 9, 2023)
Created October 1, 1999, Updated February 17, 2017