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Molecular dynamics simulation of infinite dilution diffusion coefficients for several alkanols in H2 O
Pages: 95-99
Year: Issue:  4
Journal: Acta Scientiarum Naturalium Universitatis Sunyatseni

Keyword:  molecular dynamics simulationalkanolwaterinfinite dilution diffusion coefficient;
Abstract: The infinite dilution diffusion coefficients (D12 )of some methanol,ethanol,and 1-propanol in water under the condition of 0.1 MPa and 298 ~318 K were simulated by molecular dynamics (MD) simulation.The microscopic structure and the intermolecular interaction was also analyzed by calculation of the radial distribution function,coordination number (CN)between the center mass of solute and sol-vent molecules,and the average number of hydrogen bond of this system.The simulated values are in ac-cordance with that of experiment.In addition,the peak height of radial distribution function,coordina-tion number,and average number of hydrogen bond all decrease with the increase of temperature,indica-ting that the accumulated water molecules around alkanol molecule decrease and the interaction between alkanol and water reduce.These factors jointly enhance diffusion coefficient.In general,this work pro-vides a reliable simulation method for transfer properties of solutes in water.At the same time,the results are helpful for one to deeper understand the relationship between microscopic structures of fluid and its transfer properties.
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