Liquid Heptane and Cylcohexane Properties Modeling

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The models of liquid heptane and cyclohexane has been developed. The properties of model liquids appear to be in a good agreement with a properties of real liquids. X-Ray diffraction spectra of model liquids were also in a good agreement with experimental ones. Radial distribution functions analysis allows us to reveal a crucial molecular feature of cyclohexane. Isometric molecules of cyclohexane are packed more tightly and regular. Tight packing lead to the free volume deficiency, which could explain increased viscosity and melting temperature of cyclohexane.

Keywords: cyclohexane, molecular modeling, gas-like crystal, radial distribution function
Citation in English: Zlenko D.V., Stovbun S.V. Liquid Heptane and Cylcohexane Properties Modeling // Computer Research and Modeling, 2013, vol. 5, no. 5, pp. 813-820
Citation in English: Zlenko D.V., Stovbun S.V. Liquid Heptane and Cylcohexane Properties Modeling // Computer Research and Modeling, 2013, vol. 5, no. 5, pp. 813-820
DOI: 10.20537/2076-7633-2013-5-5-813-820
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