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

Journal Article · Sun Dec 28 00:00:00 EST 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4904278· OSTI ID:22415433

Juurinen, I.; Ruotsalainen, K. O.; Lehtola, S.; Galambosi, S.; Hämäläinen, K.; Huotari, S.; McGrath, M. J. ^[1]; Kuo, I-F. ^[2]

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1. Laboratoire des Sciences du Climat et de l’Environnement, CEA-Orme des Merisiers, F-91191 Gif-sur-Yvette CEDEX (France)
2. Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550 (United States)

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.

• OSTI ID: 22415433
• Journal Information: Journal of Chemical Physics, Vol. 141, Issue 24; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

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