Intermolecular orientations in liquid acetonitrile

New insights based on diffraction measurements and all-atom simulations

Szilvia Pothoczki, L. Pusztai

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

Intermolecular correlations in liquid acetonitrile (CH3CN) have been revisited by calculating orientational correlation functions. In the present approach, hydrogen atoms are included, so that a concept applicable for molecules of (nearly) tetrahedral shape can be exploited. In this way molecular arrangements are elucidated not only for closest neighbours but also extending well beyond the first coordination sphere. Thus a complementary viewpoint is provided to the more popular dipole-dipole correlations. Our calculations are based on large structural models that were obtained by applying diffraction data and partial radial distribution functions from potential-based (all-atom) molecular dynamics simulation simultaneously, within the framework of the Reverse Monte Carlo method.

Original languageEnglish
Pages (from-to)160-166
Number of pages7
JournalJournal of Molecular Liquids
Volume225
DOIs
Publication statusPublished - Jan 1 2017

Fingerprint

Acetonitrile
acetonitrile
Diffraction
Atoms
Liquids
liquids
diffraction
dipoles
Distribution functions
atoms
Molecular dynamics
Hydrogen
Monte Carlo methods
simulation
radial distribution
Molecules
Monte Carlo method
hydrogen atoms
Computer simulation
distribution functions

Keywords

  • Liquid structure
  • Molecular dynamics simulation
  • Molecular liquid
  • Orientational correlations
  • Reverse Monte Carlo modelling

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Spectroscopy
  • Physical and Theoretical Chemistry
  • Materials Chemistry

Cite this

Intermolecular orientations in liquid acetonitrile : New insights based on diffraction measurements and all-atom simulations. / Pothoczki, Szilvia; Pusztai, L.

In: Journal of Molecular Liquids, Vol. 225, 01.01.2017, p. 160-166.

Research output: Contribution to journalArticle

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