Abstract
The molecular dynamic (MD) method is used to study the anomalous behavior of heat capacity in the range of small concentrations of methanol-water solutions. The behavior of the concentration dependence of heat capacity as calculated by the MD method qualitatively coincides with the experimental values. The calculation of contributions from different types of interaction to heat capacity showed that the greatest contribution is made by the interaction between the methanol molecules. The reason for the anomalous behavior of heat capacity is discussed based on the calculation of the mean force potential, radial distribution functions, and hydrogen bond network parameters.
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Translated fromZhurnal Strukturnoi Khimii, Vol.40, No. 2, pp. 304–313, March–April, 1999.
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Noskov, S.Y., Kiselev, M.G. & Kolker, A.M. Molecular dynamic study of the anomalous behavior of heat capacity in a methanol-water mixture. J Struct Chem 40, 253–261 (1999). https://doi.org/10.1007/BF02903654
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DOI: https://doi.org/10.1007/BF02903654