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Structure and dynamics of nonaqueous mixtures of dipolar liquids. II. Molecular dynamics simulations
Molecular dynamics simulations have been used to study mixtures of acetone/methanol, acetonitrile/methanol, and acetone/acetonitrile over their entire composition range. Using the effective pair poten...

Structure and dynamics of nonaqueous mixtures of dipolar liquids. I. Infrared and far-infrared spectroscopy

J. Chem. Phys. 113, 3243 (2000); doi:10.1063/1.1287145

Issue Date: 22 August 2000

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Dean S. Venables, Allan Chiu, and Charles A. Schmuttenmaer
Department of Chemistry, Yale University, 225 Prospect Street, P.O. Box 208107, New Haven, Connecticut 06520-8107
Mixtures of acetone/methanol, acetonitrile/methanol, and acetone/acetonitrile over their whole composition range were studied with infrared and far-infrared (THz) spectroscopy. Experimental spectra of all mixtures were obtained below 120 cm–1, and spectra of methanolic mixtures were also measured from 400 to 1000 cm–1. The mixtures display ideal absorption spectra below 120 cm–1, contrasting with significant nonidealities in the absorption of aqueous mixtures in the same frequency range. Dramatic changes as a function of composition were found in methanolic mixtures at higher frequencies. The high frequency librational band of methanol, centered at 670 cm–1, shifts to substantially lower frequencies upon dilution, indicating marked changes in the librational motion of the hydroxyl hydrogen of methanol. This band is a sensitive probe of the hydrogen bonding environment experienced by methanol molecules. ©2000 American Institute of Physics.
History: Received 13 March 2000; accepted 24 May 2000
Permalink: http://link.aip.org/link/?JCPSA6/113/3243/1
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EDITORIALLY RELATED

  1. Structure and dynamics of nonaqueous mixtures of dipolar liquids. II. Molecular dynamics simulations
    Dean S. Venables et al.
    J. Chem. Phys. 113, 3249 (2000)

KEYWORDS and PACS

Keywords
PACS
  • 61.25.Em
    Structure of solids and liquids; crystallography Studies of specific liquid structures Molecular liquids
  • 78.30.Cp
    Optical properties, condensed-matter spectroscopy and other interactions of radiation and particles with condensed matter Infrared and Raman spectra Liquids
  • 64.75.+g
    Equations of state, phase equilibria, and phase transitions Solubility, segregation, and mixing; phase separation
  • 63.50.+x
    Lattice dynamics Vibrational states in disordered systems
  • YEAR: 2000

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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REFERENCES (15)
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