# Dipole Moment of Asphaltene Nanoclusters

Rustem Z Syunyaev, Roman Balabin, Victor V Likhatsky

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Rustem Z Syunyaev, Roman Balabin, Victor V Likhatsky. Dipole Moment of Asphaltene Nanoclusters. The 9th Annual International Conference on Petroleum Phase Behavior and Fouling, DBR Technology Center, Schlumberger Canada; University of Alberta; University of Calgary, Jun 2008, Victoria, BC, Canada. pp.97. hal-04924534

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Submitted on 31 Jan 2025

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Distributed under a Creative Commons Attribution 4.0 International License
Dipole Moment of
Asphaltene Nanoclusters

Corresponding author:

Prof. Rustem Z. Syunyaev

Physics Department
Russian State University of Oil and Gas
65, Leninsky Prospekt, Moscow,
119991, B-296, Russia

Email address: syunyaev@gubkin.ru

Authors:

Roman M. Balabin

Department of Chemical Engineering
Russian State University of Oil and Gas
65, Leninsky Prospekt, Moscow,
119991, B-296, Russia

Victor V. Likhatsky

Physics Department
Russian State University of Oil and Gas
65, Leninsky Prospekt, Moscow,
119991, B-296, Russia
Aggregation of natural macromolecules – asphaltenes on nanoscale is one of key problems of the petroleum colloid science. Experimental studies of an estimation of energetic and kinetic parameters of structuring by various physical methods are rather numerous.

At the same time methods of computer modeling are popular. Usually calculations are based on application of classical Lennard-Jones potential for nonpolar particles. Consideration of dipole moment results in a number of singularities for aggregation processes.

Monte-Carlo and Molecular Dynamics (MD) methods are used for estimation the dependence of dipole moment of nanoclusters from number of primary particles. Well-known Yen's particle is accepted as primary. Quasispherical shape is result of stacking of flat aromatic fragments of asphaltene molecules. Asphaltenes concern to the most polar substances in structure of petroleum and have appreciable dipole moment.

Earlier the attention was not attracted to this circumstance. Aggregation of those type particles becomes actual for analyzing the formation and evolution of petroleum dispersed systems.

Analytical solution within the framework of model of growing cluster at uniting with additional primary particle was received some time back. In approximation of continuous or drop asphaltene phase the power dependence of dipole moment of cluster from number of incorporated particles is shown.

The fractal model of growth leads in Kohlrausch-Williams-Watts function.

The Monte-Carlo program complex allows simulating the aggregation process of dipole particles at following assumptions:

* particles are spheres of specified constant radius in the course of simulation;

* particles possess definite dipole moment randomly oriented in space;
* particles move freely until the moment of contact;

* at moment of contact the electric strength of growing cluster orients dipole of coming new primary particle according to the angle Boltzmann distribution;

* after sticking calculation of interaction between appeared cluster and next new particle continues;

* probability of joining particle to the cluster is independent from their interaction.

In MD method clusters appear owing to sticking primary particles after the certain number of steps.

Results of computer modeling confirmed power law obtained in analytical way. The model allows explaining the experimental results about abnormally large dipole moments of asphaltenes published earlier.

## References:

[1] O.C. Mullins, E.Y. Sheu, Structures and Dynamics of Asphaltenes. New York, Plenum Press (1998).

[2] V. V. Likhatsky, R. M. Balabin, R. Z. Syunyaev, Calculation of dipole moment of fractal asphaltene cluster. Journal of Dispersion Science and Technology, in preparation.

[3] R. Z. Syunyaev, R. M. Balabin, Frequency dependence of oil conductivity at high pressure. Journal of Dispersion Science and Technology 28, 419-424 (2007). https://doi.org/10.1080/01932690601107773.

[4] А. В. Царев, Р. М. Балабин, С. А. Карпов, Р. З. Сюняев. Оптимизация эксплуатационных и экологических свойств спирто-бензиновых топлив под действием микроволновой обработки. Альтернативная энергетика и экология, 2007, 69-74. (In Russian)

[5] Р. М. Балабин, Р. З. Сюняев. Анализ влияния термодинамических параметров на проводимость и вязкость нефти. XIII Всероссийская конференция «Структура и динамика молекулярных систем. Яльчик 2006», 2006, 13, 61-63. (In Russian)

[6] Р. М. Балабин, Р. З. Сюняев. Построение кривой стеклования нефти по данным диэлектрической спектроскопии. XIII Всероссийская конференция «Структура и динамика молекулярных систем. Яльчик 2006», 2006, 13, 57-60. (In Russian)

[7] R. M. Balabin, Dispersed structure of ethanol-gasoline fuel according to dynamic light scattering method. Journal of Dispersion Science and Technology 29, 457-463 (2008). https://doi.org/10.1080/01932690701718925.

[8] R. M. Balabin, On the relation between basis set convergence and electron correlation: a critical test for modern ab initio quantum chemistry on a "mindless" data set. Structural Chemistry, in preparation.

[9] R. M. Balabin, Intermolecular dispersion interactions of normal alkanes with rare gas atoms: van der Waals complexes of n-pentane with helium, neon, and argon. Chemical Physics 352, 267-275 (2008). https://doi.org/10.1016/j.chemphys.2008.06.015.
[10] R. Z. Syunyaev, R. M. Balabin, Polarization of fluorescence of asphaltene containing systems. Journal of Dispersion Science and Technology 29, 1505–1514 (2008). https://doi.org/10.1080/01932690802316868.

[11] R. M. Balabin, R. Z. Safieva, E. I. Lomakina, Universal technique for optimization of neural network training parameters: gasoline near infrared data example. Neural Computing and Applications 18, 557–565 (2008). https://doi.org/10.1007/s00521-008-0213-3.

[12] R. M. Balabin, Conformational equilibrium in alanine: Focal-point analysis and ab initio limit. Computational and Theoretical Chemistry, in preparation.

[13] K. Chingin, et al., Optical properties of protonated Rhodamine 19 isomers in solution and in the gas phase. Physical Chemistry Chemical Physics 12, 14121 (2010). https://doi.org/10.1039/C0CP00482K.

[14] R. M. Balabin, Boryl substitution of acetaldehyde makes it an enol: Inconsistency between Gn/CBS and ab initio/DFT data. The Journal of Physical Chemistry A 114, 3698–3702 (2010). https://doi.org/10.1021/jp911802y.

[15] K. Chingin, et al., Rhodamines in the gas phase: cations, neutrals, anions, and adducts with metal cations. Physical Chemistry Chemical Physics 12, 11710 (2010). https://doi.org/10.1039/C000807A.

[16] R. M. Balabin, Enthalpy difference between conformations of normal alkanes: effects of basis set and chain length on intramolecular basis set superposition error. Molecular Physics, in preparation.

[17] Р. М. Балабин, Создание экспресс-метода анализа показателей качества индустриального масла на основе многомерного анализа спектральных данных. Достижения ученых XXI века, 2005, 192-194 (in Russian)

[18] R. Z. Syunyaev, V. V. Likhatsky, Effects of Temperature and Pressure on the Phase State of Oils and Asphaltene Solutions Observed Using Dielectric Spectroscopy. Energy Fuels 24, 2233–2239 (2010). https://doi.org/10.1021/ef900819p.

[19] J. X. Wang, J. S. Buckley, A Two-Component Solubility Model of the Onset of Asphaltene Flocculation in Crude Oils. Energy Fuels 15, 1004–1012 (2001). https://doi.org/10.1021/ef010012l.

Presented at:

* The 9th Annual International Conference on Petroleum Phase Behavior and Fouling – June 16–19, 2008, page 97, abstract #79.

* Conference of Physics Department, Russian State University of Oil and Gas – November 2010, pages 50–54, talk #12.