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Title: Intra- and intermolecular effects on the Compton profile of the ionic liquid 1,3-dimethylimidazolium chloride

We present a comprehensive simulation study on the solid-liquid phase transition of the ionic liquid 1,3-dimethylimidazolium chloride in terms of the changes in the atomic structure and their effect on the Compton profile. The structures were obtained by using ab initio molecular dynamics simulations. Chosen radial distribution functions of the liquid structure are presented and found generally to be in good agreement with previous ab initio molecular dynamics and neutron scattering studies. The main contributions to the predicted difference Compton profile are found to arise from intermolecular changes in the phase transition. This prediction can be used for interpreting future experiments.
Authors:
; ; ; ; ; ; ;  [1] ;  [2] ;  [3]
  1. Department of Physics, University of Helsinki, P.O. Box 64, FI-00014 Helsinki (Finland)
  2. Laboratoire des Sciences du Climat et de l’Environnement, CEA-Orme des Merisiers, F-91191 Gif-sur-Yvette CEDEX (France)
  3. Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550 (United States)
Publication Date:
OSTI Identifier:
22415433
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 24; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; CHLORIDES; COMPTON EFFECT; COMPUTERIZED SIMULATION; DISTRIBUTION FUNCTIONS; IMIDAZOLES; LIQUIDS; MOLECULAR DYNAMICS METHOD; NEUTRON DIFFRACTION; PHASE TRANSFORMATIONS; SOLIDS; SPATIAL DISTRIBUTION