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Persistent URL http://purl.org/net/epubs/work/41575
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Record Id 41575
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 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.
Organisation CCLRC , ISIS , ISIS-ILL
Keywords Chemistry
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Language English (EN)
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Journal Article J Phys-Condens Mat 19, no. 41 (2007): 415120. Is in proceedings of: International Workshop on Current Challenges in Liquid and Glass Science, Abingdon, ENGLAND, 10-12 Jan 2007. doi:10.1088/0953-8984/19/41/415120 2007