Asphaltene Aggregation in Aqueous Solution Using Different Water Models: A Classical Molecular Dynamics Study

ACS Omega
Anoop Kishore VattiPoulumi Dey

Abstract

The aggregation behavior of asphaltene in aqueous solution is systematically investigated based on a classical molecular dynamics study. In this work, a novel approach is adopted in order to investigate the structural and dynamical properties of the asphaltene nanoaggregates using different water models. The end-to-end distance of the asphaltene molecule is probed in order to understand the aggregation behavior in aqueous solution. The accuracy of different water models, that is, simple point charge, TIP4P-D, and TIP5P, is thoroughly investigated. In order to probe the dynamical properties of the asphaltene nanoaggregates, the transport coefficients, namely, diffusion coefficient and shear viscosity, are computed. The obtained results highlight the importance of using the appropriate water model in order to accurately study the aggregation behavior of asphaltene in aqueous solution.

References

Oct 14, 2003·Journal of Colloid and Interface Science·P Matthew SpieckerPeter K Kilpatrick
Sep 24, 2005·The Journal of Chemical Physics·Jan Zielkiewicz
Jun 11, 2009·The Journal of Chemical Physics·Sanneke BrinkersBernd Rieger
Mar 10, 2010·The Journal of Chemical Physics·Miguel Angel González, José L F Abascal
May 11, 2011·The Journal of Physical Chemistry. B·Joëlle EyssautierLoïc Barré
Jun 29, 2012·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Sami TaziBenjamin Rotenberg
Jul 27, 2012·The Journal of Chemical Physics·Davide VanzoAlenka Luzar
Mar 22, 2014·Langmuir : the ACS Journal of Surfaces and Colloids·Seyma Aslan, Abbas Firoozabadi
Mar 13, 2015·The Journal of Physical Chemistry. B·Stefano PianaDavid E Shaw
Jul 15, 2015·Journal of the American Chemical Society·Bruno SchulerLeo Gross
Nov 20, 2015·Journal of Chemical Theory and Computation·Edward HarderRichard A Friesner
Feb 24, 2016·Langmuir : the ACS Journal of Surfaces and Colloids·Chen ShiHongbo Zeng

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Methods Mentioned

BETA
dynamic light scattering
atomic
scanning tunneling microscopy
AFM
titration calorimetry

Software Mentioned

TIP4P
Schrödinger

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