Asphaltene aggregation studied by molecular dynamics simulations: role of the molecular architecture and solvents on the supramolecular or colloidal behavior

Abstract Asphaltene aggregation is a subject under vivid discussion: There are several parameters one needs to determine before its behavior can be mastered and better target solutions can be tailored. The nature of asphaltene aggregation (colloidal or supramolecular) and the role of solvents and th...

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Autores principales:	H. Santos Silva, A. Alfarra, G. Vallverdu, D. Bégué, B. Bouyssiere, I. Baraille
Formato:	article
Lenguaje:	EN
Publicado:	KeAi Communications Co., Ltd. 2019
Materias:	Asphaltenes Molecular dynamics Aggregation Heavy oil Science Q Petrology QE420-499
Acceso en línea:	https://doaj.org/article/01fb4b4065724bfb98ead1a96d504364
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spelling	oai:doaj.org-article:01fb4b4065724bfb98ead1a96d5043642021-12-02T09:51:51ZAsphaltene aggregation studied by molecular dynamics simulations: role of the molecular architecture and solvents on the supramolecular or colloidal behavior10.1007/s12182-019-0321-y1672-51071995-8226https://doaj.org/article/01fb4b4065724bfb98ead1a96d5043642019-05-01T00:00:00Zhttp://link.springer.com/article/10.1007/s12182-019-0321-yhttps://doaj.org/toc/1672-5107https://doaj.org/toc/1995-8226Abstract Asphaltene aggregation is a subject under vivid discussion: There are several parameters one needs to determine before its behavior can be mastered and better target solutions can be tailored. The nature of asphaltene aggregation (colloidal or supramolecular) and the role of solvents and their mixtures are among the least understood parameters in asphaltene science. This paper addresses molecular dynamic simulations to correlate the aggregation properties of asphaltenes, their molecular structure and the concentration of these solvents. We show that the formation of the nanoaggregate depends, primarily, on the size of the conjugated core and on the eventual presence of polar groups capable of forming H-bonds. Heteroatoms on the conjugated core do not change their shape or type of aggregation but may induce stronger $$\uppi - \uppi$$ π-π interactions. The macroaggregation formation depends upon the length of the lateral chains of asphaltenes and also on the presence of polar groups at its end. Moreover, n-heptane and water may interact selectively with asphaltenes in function of their molecular architecture. Given this fact and the aggregation behavior observed, we advocate toward the assumption that a colloidal behavior of asphaltenes might be a particular case of a more general model, based on a supramolecular description.H. Santos SilvaA. AlfarraG. VallverduD. BéguéB. BouyssiereI. BarailleKeAi Communications Co., Ltd.articleAsphaltenesMolecular dynamicsAggregationHeavy oilScienceQPetrologyQE420-499ENPetroleum Science, Vol 16, Iss 3, Pp 669-684 (2019)
institution	DOAJ
collection	DOAJ
language	EN
topic	Asphaltenes Molecular dynamics Aggregation Heavy oil Science Q Petrology QE420-499
spellingShingle	Asphaltenes Molecular dynamics Aggregation Heavy oil Science Q Petrology QE420-499 H. Santos Silva A. Alfarra G. Vallverdu D. Bégué B. Bouyssiere I. Baraille Asphaltene aggregation studied by molecular dynamics simulations: role of the molecular architecture and solvents on the supramolecular or colloidal behavior
description	Abstract Asphaltene aggregation is a subject under vivid discussion: There are several parameters one needs to determine before its behavior can be mastered and better target solutions can be tailored. The nature of asphaltene aggregation (colloidal or supramolecular) and the role of solvents and their mixtures are among the least understood parameters in asphaltene science. This paper addresses molecular dynamic simulations to correlate the aggregation properties of asphaltenes, their molecular structure and the concentration of these solvents. We show that the formation of the nanoaggregate depends, primarily, on the size of the conjugated core and on the eventual presence of polar groups capable of forming H-bonds. Heteroatoms on the conjugated core do not change their shape or type of aggregation but may induce stronger $$\uppi - \uppi$$ π-π interactions. The macroaggregation formation depends upon the length of the lateral chains of asphaltenes and also on the presence of polar groups at its end. Moreover, n-heptane and water may interact selectively with asphaltenes in function of their molecular architecture. Given this fact and the aggregation behavior observed, we advocate toward the assumption that a colloidal behavior of asphaltenes might be a particular case of a more general model, based on a supramolecular description.
format	article
author	H. Santos Silva A. Alfarra G. Vallverdu D. Bégué B. Bouyssiere I. Baraille
author_facet	H. Santos Silva A. Alfarra G. Vallverdu D. Bégué B. Bouyssiere I. Baraille
author_sort	H. Santos Silva
title	Asphaltene aggregation studied by molecular dynamics simulations: role of the molecular architecture and solvents on the supramolecular or colloidal behavior
title_short	Asphaltene aggregation studied by molecular dynamics simulations: role of the molecular architecture and solvents on the supramolecular or colloidal behavior
title_full	Asphaltene aggregation studied by molecular dynamics simulations: role of the molecular architecture and solvents on the supramolecular or colloidal behavior
title_fullStr	Asphaltene aggregation studied by molecular dynamics simulations: role of the molecular architecture and solvents on the supramolecular or colloidal behavior
title_full_unstemmed	Asphaltene aggregation studied by molecular dynamics simulations: role of the molecular architecture and solvents on the supramolecular or colloidal behavior
title_sort	asphaltene aggregation studied by molecular dynamics simulations: role of the molecular architecture and solvents on the supramolecular or colloidal behavior
publisher	KeAi Communications Co., Ltd.
publishDate	2019
url	https://doaj.org/article/01fb4b4065724bfb98ead1a96d504364
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Asphaltene aggregation studied by molecular dynamics simulations: role of the molecular architecture and solvents on the supramolecular or colloidal behavior

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