OPISANIE MEZHMOLEKULYARNOGO VZAIMODEYSTVIYA 2,2-DIMETILPROPANA MODEL'NYM POTENCIALOM KARRA-KONOVALOVA
Authors:
1.
KNITU
2.
KNITU
3.
KNITU
Type:
Article
eLocation:
Status:
Published
Received:
19.04.2023
Accepted:
01.08.2025
Published:
01.08.2025
Subject area:
UDC 544.272
Language:
Russian
Keywords:
2,2-диметилпропан, межмолекулярное взаимодействие, потенциал Карра-Коновалова, 2,2-dimethylpropan, intermolecular interaction, Karr-Konowalow potential
Abstract (English):
The parameters of the intermolecular interaction potential of 2,2-dimethylpropane are obtained. Determination of the parameters was performed by Zeno line. It was shown that the quaternary carbon atom makes a minor contribution to the intermolecular interaction. However, variations of the potential parameters of this interaction center can more accurately predict the thermodynamic properties. The resulting model of intermolecular interactions showed a good description of PVT properties of the single-phase region and the properties on the phase equilibrium line.
The parameters of the intermolecular interaction potential of 2,2-dimethylpropane are obtained. Determination of the parameters was performed by Zeno line. It was shown that the quaternary carbon atom makes a minor contribution to the intermolecular interaction. However, variations of the potential parameters of this interaction center can more accurately predict the thermodynamic properties. The resulting model of intermolecular interactions showed a good description of PVT properties of the single-phase region and the properties on the phase equilibrium line.
Keywords:
2,2-диметилпропан, межмолекулярное взаимодействие, потенциал Карра-Коновалова, 2,2-dimethylpropan, intermolecular interaction, Karr-Konowalow potential
2,2-диметилпропан, межмолекулярное взаимодействие, потенциал Карра-Коновалова, 2,2-dimethylpropan, intermolecular interaction, Karr-Konowalow potential
1. I.P. Anashkin, A.V. Klinov, Vestnik Kazanskogo Tehnologicheskogo Universiteta, 20, 11-15 (2011)
2. I.P. Anashkin, A.V. Klinov, G.S. D'yakonov, Vestnik Kazanskogo Tehnologicheskogo Universiteta, 11, 18-23 (2010)
3. I.P. Anashkin, A.V. Klinov, Vestnik Kazanskogo Tehnologicheskogo Universiteta, 11, 84-85 (2012)
4. http://webbook.nist.gov/chemistry/fluid/
5. http://towhee.sourceforge.net/
6. M.P. Allen, D.J. Tildesley, Computer simulation of liquids. Clarendon Press, Oxford, 1989, 385 p.
7. D. Frenkel, Understanding molecular simulation from algorithms to applications. Academic Press, San Diego, 2002, 638 p.
8. J.M. Caillol, J. Chem. Phys., 109, 12, 4885 (1998)
9. M. G. Martin; M. J. Biddy, Fluid Phase Equilib. 236 53-57 (2005)
