Dynamics and structure of nickel chloride–methanol solutions: quasi-elastic neutronscattering and molecular dynamics simulations

Abstract

The high-resolution quasi-elastic neutron scattering (QENS) technique has been applied tostudy the translational diffusion of methanol protons in pure methanol (MeOH) at 223and 297 K, and in 0.3 and 1.3 molal non-aqueous electrolyte solutions (NAESs) ofNiCl2 in methanol at 297 K. Molecular dynamics (MD) simulations, in conjunction with thepresent QENS results and our previously published structural results obtained by neutrondiffraction isotopic substitution (NDIS) experiments, have been carried out in theNVT ensemble to explore the particle dynamics and microscopic structures ofthe experimentally investigated systems. The simulated structure of the∼1.35 molal NiCl2–MeOH NAES has been compared with the structures ofNi2+ andCl− coordinationshells in ∼1.4 molal NAES obtained earlier by the NDIS technique.