Volume 8, Issue 1, March 2019, Page: 26-31
Possibility of Predicting Activation Energy for Viscous Flow in Five-Membered Naphthenes by Means of Structural Descriptors
Ella Kovaleva, Department of Mathematics & Department of Technology of Oil and Gas, Faculty of General Scientific Disciplines & Technological Faculty, Ufa State Petroleum Technological University, Ufa, Russia
Mikhail Dolomatov, Department of Mathematics & Department of Technology of Oil and Gas, Faculty of General Scientific Disciplines & Technological Faculty, Ufa State Petroleum Technological University, Ufa, Russia; Department of Physical Electronics and Nanophysics, Institute of Physics and Technology of Bashkir State University, Ufa, Russia
Кamil Latypov, Department of Physical Electronics and Nanophysics, Institute of Physics and Technology of Bashkir State University, Ufa, Russia
Oleg Koledin, Department of Mathematics & Department of Technology of Oil and Gas, Faculty of General Scientific Disciplines & Technological Faculty, Ufa State Petroleum Technological University, Ufa, Russia
Nataliya Paymurzina, Department of Mathematics & Department of Technology of Oil and Gas, Faculty of General Scientific Disciplines & Technological Faculty, Ufa State Petroleum Technological University, Ufa, Russia
Received: Feb. 26, 2019;       Accepted: Apr. 29, 2019;       Published: Jun. 13, 2019
DOI: 10.11648/j.ajpc.20190801.14      View  52      Downloads  11
Abstract
In this paper, the possibility of predicting values apparent activation energy for viscous flow in five-membered naphthenes by the calculation method, namely, using the two-parameter dependence of structural descriptors, is investigated. We explore structural descriptors of the molecular graph, namely, a topological index and the sum of eigenvalues squares of the topological matrix. Interchangeability checking of topological descriptors was performed. We performed regression analysis, and constructed dependences of apparent activation energy on the sum of squares of eigenvalues and topological indices. This paper presents data for calculating apparent activation energy of viscous flow from the experimental data and from the dependence on the Wiener topological index and the squares sum of eigenvalues. It is shown that for compounds under consideration there is a kinetic compensation effect. Based on the studies carried out for compounds considered, it can be assumed that, the apparent activation energy of viscous flow and the associated Arrhenius constant (frequency factor) is determined by the topological characteristics of the molecules.
Keywords
Five-Membered Naphthenes, Activation Energy of a Viscous Flow, Topological Indices, Topological Matrix
To cite this article
Ella Kovaleva, Mikhail Dolomatov, Кamil Latypov, Oleg Koledin, Nataliya Paymurzina, Possibility of Predicting Activation Energy for Viscous Flow in Five-Membered Naphthenes by Means of Structural Descriptors, American Journal of Physical Chemistry. Vol. 8, No. 1, 2019, pp. 26-31. doi: 10.11648/j.ajpc.20190801.14
Copyright
Copyright © 2019 Authors retain the copyright of this article.
This article is an open access article distributed under the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Reference
[1]
Antos George J., Aitani Abdullah M. Catalytic Naphtha Reforming. 2nd ed., rev&expanded. – Marcel Dekker, Inc. – 2004 – 602 p.
[2]
Dezortsev Sergey Vladislavovich and Dolomatov Michail Yurievich The Connection of Macroscopic and Quantum Properties of Substances by Example of n-Alkanes //Journal of Materials Science and Engineering A 2 (11) (2012) 753-760.
[3]
Mikhail Yu. Dolomatov, Ella A. Kovaleva, Kamil F.Latypov, Milana M. Dolomatova, Nataliya Kh. Paymurzina, Gulnara U. Yarmuhametova Integral characteristics of optical spectra, as a new class of descriptors for complex molecular systems.// Butlerov Communications. 2019. Vol.57. No.1. P.1-14. ROI: jbc-02/19-57-1-1.
[4]
Seongmin Lee Kiho Park Yunkyung Kwon Tae-Yun Park Dae Ryook Yang A modified scaled variable reduced coordinate (SVRC)-quantitative structure property relationship (QSPR) model for predicting liquid viscosity of pure organic compounds// Korean Journal of Chemical Engineering October 2017, Volume 34, Issue 10, pp 2715–2724.
[5]
Gray C. G., Gubbins K. E. Theory of molecular fluids. – New York: Oxford University Press, 1984 – 626 p.
[6]
Ya. I. Frenkel, Kinetic Theory of Liquids (Nauka, Leningrad, 1975; Dover, New York, 1955).
[7]
Kaplan I. G. Intermolecular Interactions: Physical Picture, Computational Methods and Model Potentials. John Wiley & Sons, Chichester, 2017. 394 pp. ISBN: 978-5-94774-939-7.
[8]
Stankevich M I., Stankevich I. V., Zefirov N S. //Russian Chemical Reviews. V.57. No. 3. 1988. Pp. 191-208.
[9]
Ella A. Kovaleva, Michail Y. Dolomatov. About the connection of the activation energy of the chemisorption of direct dyes with the topological characteristics of their molecules.//Butlerov Communications. 2018. Vol.56. No.10. P.46-51. ROI: jbc-02/18-56-10-46
[10]
M. Yu. Dolomatov, T. M. Aubekerov Relationship between Standard Enthalpies/Entropies of Formation and Topological Structural Characteristics for Saturated Hydrocarbons // Russian Journal of Physical Chemistry A March 2018, Volume 92, Issue 3, pp 401–406.
[11]
D. M. Cvetković, M. Doob, H. Sachs: Spectra of Graphs. VEB Deutscher Verlag der Wissenschaften, Berlin, 1980.–384 p.
[12]
I. S. Dmitriev, Molecules Without Chemical Bonds. English translation, Mir Publishers. 1981.–165 p.
[13]
M. Yu.Dolomatov, E. A. Kovaleva, and D. A. Khamidullina //ISSN 0036-0244, Russian Journal of Physical Chemistry A, 2018, Vol. 92, No. 5, pp. 943–947. © Pleiades Publishing, Ltd., 2018. Original Russian Text © M.Yu. Dolomatov, E.A. Kovaleva, D.A. Khamidullina, 2018, published in Zhurnal Fizicheskoi Khimii, 2018, Vol. 92, No. 5, pp. 770–774.
[14]
D. S. Viswanath, T. K. Ghosh, D. H. L. Prasad, N. V. K. Dutt and K. Y. Rani, Viscosity of Liquids. Theory, Estimation, Experiment, and Data. Springer, 2007. P. 660.
[15]
N. B. Vargaftik, Tables on the Thermophysical Properties of Liquids and Gases, 2nd ed. (Nauka, Moscow, 1972; Halsted Press, New York, 1975).
[16]
NIST Chemistry WebBook http://webbook.nist.gov/chemistry/.
Browse journals by subject