title: Dynamics and structure of nickel chloride-methanol solutions: quasi-elastic neutron scattering and molecular dynamics simulations.
abstract: The high-resolution quasi-elastic neutron scattering (QENS) technique has been applied to study the translational diffusion of methanol protons in pure methanol (MeOH) at 223 and 297 K, and in 0.3 and 1.3 molal non-aqueous electrolyte solutions (NAESs) of NiCl2in methanol at 297 K. Molecular dynamics (MD) simulations, in conjunction with the present QENS results and our previously published structural results obtained by neutron diffraction isotopic substitution (NDIS) experiments, have been carried out in the NVT ensemble to explore the particle dynamics and microscopic structures of the experimentally investigated systems. The simulated structure of the ∼1.35 molal NiCl2-MeOH NAES has been compared with the structures of Ni2+and Cl-coordination shells in ∼1.4 molal NAES obtained earlier by the NDIS technique.
authors.affiliation: Condensed Matter Group and BIONTHEBIO- and Nano-Technologies for Health and Environment. Centre, School of Contemporary Sciences, University of Abertay Dundee, Bell Street, Dundee DD1 1HG, UK.
authors.forename: Ashok K
authors.initials: AK
authors.lastname: Adya
authors.forename: Oleg N
authors.initials: ON
authors.lastname: Kalugin
authors.forename: W Spencer
authors.initials: WS
authors.lastname: Howells