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A molecular dynamics simulation of supercritical methanol
Pages: 824-831
Year: Issue:  4
Journal: Journal of Southwest University for Nationalities(Natrual Science Edition)

Keyword:  supercritical fluidmethanolMD simulation;
Abstract: The structure and diffusion behavior of methanol at supercritical states are invesitigated by molecular dynamics simulation. Under supercritical conditions, the methanol system has aggregation phenomenon and even more evident at low-density region due to density fluctuations. The hydrogen bond interaction significantly weakens, the molecular polarity greatly reduces whereas the self-diffusion coefficient of methanol increases from ten to several hurdred times in supercritical conditions compare with ambient conditions. With the increase of pressure, the hydrogen bond interaction between supcritical methanol molecules increases, while self-diffusion coefficients decrease. With the increase of temperature, the hydrogen bond interaction between supercritical methanol molecules decreases, while self-diffusion coefficients increase and more obvious near the critical pressure.
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