The Structure of Liquid Methanol: A Molecular Dynamics Study Using Three-Site Models |
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| Authors: | L Bianchi O N Kalugin A K Adya C J Wormald |
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| Institution: | 1. School of Science and Engineering, Division of Molecular and Life Sciences, University of Abertay Dundee , Bell Street, Dundee, DD1 1HG, UK;2. School of Science and Engineering, Division of Molecular and Life Sciences, University of Abertay Dundee , Bell Street, Dundee, DD1 1HG, UK;3. Department of Inorganic Chemistry , Kharkov State Univerisity , Kharkov, Svobody Sq., 4, 310077, Ukraine;4. School of Chemistry, University of Bristol , Cantocks Close, Bristol, BS8 1TS, UK |
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| Abstract: | Abstract The structure of liquid methanol at 298.15 K is investigated by performing molecular dynamics (MD) simulations in NVE ensemble using two 3-site force field models. The simulated structural results are compared with the recent neutron diffraction (ND) results obtained at the partial pair distribution function (pdf) level by employing H/D substitution on the hydroxyl hydrogen, Ho. Overall agreement is found between the simulated and experimental total intermolecular radial distribution functions (rdfs). The ability of the 3-site model simulations to satisfactorily reproduce experimental X—X (X = C, O or H- a methyl hydrogen) intermolecular partial distribution function, dominated by contributions from the methyl group. demonstrates that the methyl group does not participate in any bonding in the liquid. However, a comparison between the simulated and experimental Ho—Ho and X—Ho functions reveals that discrepancies still exist at a quantitative level. |
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| Keywords: | Methanol molecular dynamics neutron diffraction computer simulations |
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