期刊
CHEMICAL PHYSICS
卷 316, 期 1-3, 页码 235-244出版社
ELSEVIER
DOI: 10.1016/j.chemphys.2005.05.022
关键词
acetonitrile-water mixture; molecular dynamics simulation; DFT; X-ray diffraction
In this work, we present a study on water-acetonitrile (AN) mixtures by molecular dynamics ab initio and X-ray diffraction techniques. Comparison of the experimental total G(r) functions of the mixtures with the results of molecular dynamics simulation shows an overall good agreement. The properties of hydrogen bonded clusters (water clusters, and water-AN clusters) in these mixtures have been determined. Two different types of AN-water dimers were identified by ab initio quantum chemical calculation. One of these structures proved to be a true H-bonded dimer and the other a dipole bound dimer. (C) 2005 Elsevier B.V. All rights reserved.
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