Liquid Heptane and Cylcohexane Properties Modeling

Zlenko D.V., Stovbun S.V.
 pdf (712K)  / List of references

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
URL: http://crm-en.ics.org.ru/journal/article/2085/
Creative Commons License This work is licensed under a Creative Commons Attribution-NoDerivs 3.0 Unported License.
Views (last year): 3. Citations: 2 (RSCI).

Indexed in Scopus

Full-text version of the journal is also available on the web site of the scientific electronic library eLIBRARY.RU

The journal is included in the Russian Science Citation Index

The journal is included in the RSCI

International Interdisciplinary Conference "Mathematics. Computing. Education"

Copyright © 2009–2024 Institute of Computer Science