Structural investigation of water-acetonitrile mixtures: An ab initio, molecular dynamics and X-ray diffraction study

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Abstract

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.

Original languageEnglish
Pages (from-to)235-244
Number of pages10
JournalChemical Physics
Volume316
Issue number1-3
DOIs
Publication statusPublished - Sep 19 2005

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Dimers
acetonitrile
Molecular dynamics
dimers
molecular dynamics
X ray diffraction
Water
diffraction
water
x rays
Hydrogen
dipoles
Computer simulation
hydrogen
simulation

Keywords

  • Acetonitrile-water mixture
  • DFT
  • Molecular dynamics simulation
  • X-ray diffraction

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

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abstract = "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.",
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author = "I. Bak{\'o} and T. Megyes and G. P{\'a}link{\'a}s",
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T1 - Structural investigation of water-acetonitrile mixtures

T2 - An ab initio, molecular dynamics and X-ray diffraction study

AU - Bakó, I.

AU - Megyes, T.

AU - Pálinkás, G.

PY - 2005/9/19

Y1 - 2005/9/19

N2 - 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.

AB - 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.

KW - Acetonitrile-water mixture

KW - DFT

KW - Molecular dynamics simulation

KW - X-ray diffraction

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