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Structure and thermodynamics of hydrocarbon liquids: Computer simulation based on rism theory

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Abstract

A system of Ornstein-Zernike integral equations is solved numerically to determine the heats of vaporization ΔHV of liquid ethane, propane, and n-butane. It is shown that the calculations (the deformations of valence bonds and bond angles in the liquid-phase molecules are ignored) give rather accurate values of ΔHV, which are in agreement with the corresponding experimental data. On the other hand, it is established that if there are intramolecular rotational degrees of freedom, ΔHV depends on the angle of internal rotation ϕ. The function ΔHV(ϕ) is minimum for trans-conformations (ϕ=0) and maximum for cis-conformations (ϕ=180°). Hence, intermolecular interactions stabilize compact (convolute) conformations. The energy of this effect is of the order of 1 kJ/mole.

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Authors
  1. V. G. Kokacheva
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  2. L. V. Menshikova
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  3. S. K. Talitskikh
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  4. P. G. Khalatur
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Additional information

Tver State University. Translated fromZhurnal Strukturnoi Khimii, Vol. 36, No. 5, pp. 808–813, September–October, 1995.

Translated by I. Izvekova

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Kokacheva, V.G., Menshikova, L.V., Talitskikh, S.K. et al. Structure and thermodynamics of hydrocarbon liquids: Computer simulation based on rism theory. J Struct Chem 36, 734–738 (1995). https://doi.org/10.1007/BF02579663

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  • DOI: https://doi.org/10.1007/BF02579663

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