title: Intra- and intermolecular effects on the Compton profile of the ionic liquid 1,3-dimethylimidazolium chloride.
abstract: 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.affiliation: Department of Physics, University of Helsinki, P.O. Box 64, FI-00014 Helsinki, Finland.
authors.forename: J
authors.initials: J
authors.lastname: Koskelo
authors.affiliation: Department of Physics, University of Helsinki, P.O. Box 64, FI-00014 Helsinki, Finland.
authors.forename: I
authors.initials: I
authors.lastname: Juurinen
authors.affiliation: Department of Physics, University of Helsinki, P.O. Box 64, FI-00014 Helsinki, Finland.
authors.forename: K O
authors.initials: KO
authors.lastname: Ruotsalainen
authors.affiliation: Laboratoire des Sciences du Climat et de l'Environnement, CEA-Orme des Merisiers, F-91191 Gif-sur-Yvette CEDEX, France.
authors.forename: M J
authors.initials: MJ
authors.lastname: McGrath
authors.affiliation: Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, USA.
authors.forename: I-F
authors.initials: IF
authors.lastname: Kuo
authors.affiliation: Department of Physics, University of Helsinki, P.O. Box 64, FI-00014 Helsinki, Finland.
authors.forename: S
authors.initials: S
authors.lastname: Lehtola
authors.affiliation: Department of Physics, University of Helsinki, P.O. Box 64, FI-00014 Helsinki, Finland.
authors.forename: S
authors.initials: S
authors.lastname: Galambosi
authors.affiliation: Department of Physics, University of Helsinki, P.O. Box 64, FI-00014 Helsinki, Finland.
authors.forename: K
authors.initials: K
authors.lastname: Hämäläinen
authors.affiliation: Department of Physics, University of Helsinki, P.O. Box 64, FI-00014 Helsinki, Finland.
authors.forename: S
authors.initials: S
authors.lastname: Huotari
authors.affiliation: Department of Physics, University of Helsinki, P.O. Box 64, FI-00014 Helsinki, Finland.
authors.forename: M
authors.initials: M
authors.lastname: Hakala