MONTE CARLO CALCULATION OF THERMODYNAMIC AND STRUCTURAL CHARACTERISTICS OF LIQUID HYDROCARBONS

AV Teplukhin, JOURNAL OF STRUCTURAL CHEMISTRY, 62, 70-82 (2021).

DOI: 10.1134/S002247662101008X

All-atom models of liquid hydrocarbons (n-pentane, n-hexane, n-octane, neohexane, isooctane, cyclohexane, cyclohexene, toluene, benzene) are studied by the Monte Carlo method at atmospheric pressure and room temperature. The approach based on a simplified consideration of deformation energy of valence bonds and bond angles allows developing highly efficient supercomputer programs to study large biopolymer systems within the framework of classical physics. Structural and thermodynamic characteristics of hydrocarbons (molar heat of vaporization, density, specific heat (c(P)), isothermal compressibility, volumetric coefficient of thermal expansion) calculated within this approach agree well with experimental values.

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