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Please use this identifier to cite or link to this item: http://hdl.handle.net/10373/122

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Title: Dynamics and structure of nickel chloride–methanol solutions: quasi-elastic neutron scattering and molecular dynamics simulations
Authors: Adya, Ashok K.
Kalugin, Oleg N.
Howells, W. Spencer
Affiliation: University of Abertay Dundee. School of Contemporary Sciences
Keywords: Neutron diffraction isotopic substitution
Quasi-elastic neutron scattering
Molecular dynamics
Issue Date: Aug-2007
Publisher: Institute of Physics
Type: Article
Refereed: peer-reviewed
Rights: Published version (c)Institute of Physics available at http://www.iop.org
Citation: Adya, A.K., Kalugin, O.N. and Howells, W.S. 2007. Dynamics and structure of nickel chloride–methanol solutions: quasi-elastic neutron scattering and molecular dynamics simulations. Journal of Physics: Condensed Matter. 19(41): pp.1-22
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 NiCl2 in 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.
URI: http://hdl.handle.net/10373/122
Appears in Collections:Science Engineering & Technology Collection

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