Asphaltene aggregation studied by molecular dynamics simulations: role of the molecular architecture and solvents on the supramolecular or colloidal behavior
投稿时间:2018-08-10  
英文关键词:Asphaltenes, Molecular dynamics, Aggregation, Heavy oil
基金项目:The authors would like to thank to the DN (Direction du Numérique) from Université de Pau et des Pays de l’Adour, MCIA (Mésocentre de Calcul Intensif Aquitain) and GENCI-CINES (Grant 2017-c2016087698) for providing the computation power needed for this project. Isifor-Carnot Institute and Total Refining & Chemicals are also acknowledged for their financial support to this research project.
作者单位
H. Santos Silva Institut des Science Analytiques et Physico-Chimie pour l’Environnement et les Materiaux, UMR 5254, CNRS/Univ Pau and Pays Adour, 64000 Pau, France 
A. Alfarra Total Research and Technology, BP 27, 76700 Gonfreville, Harfleur, France 
G. Vallverdu Institut des Science Analytiques et Physico-Chimie pour l’Environnement et les Materiaux, UMR 5254, CNRS/Univ Pau and Pays Adour, 64000 Pau, France
Joint Laboratory C2MC: Complex Matrices Molecular Characterization, Total Research and Technology, BP 27, 76700 Gonfreville, Harfleur, France 
D. Bégué Institut des Science Analytiques et Physico-Chimie pour l’Environnement et les Materiaux, UMR 5254, CNRS/Univ Pau and Pays Adour, 64000 Pau, France
Joint Laboratory C2MC: Complex Matrices Molecular Characterization, Total Research and Technology, BP 27, 76700 Gonfreville, Harfleur, France 
B. Bouyssiere Institut des Science Analytiques et Physico-Chimie pour l’Environnement et les Materiaux, UMR 5254, CNRS/Univ Pau and Pays Adour, 64000 Pau, France
Joint Laboratory C2MC: Complex Matrices Molecular Characterization, Total Research and Technology, BP 27, 76700 Gonfreville, Harfleur, France 
I. Baraille Institut des Science Analytiques et Physico-Chimie pour l’Environnement et les Materiaux, UMR 5254, CNRS/Univ Pau and Pays Adour, 64000 Pau, France
Joint Laboratory C2MC: Complex Matrices Molecular Characterization, Total Research and Technology, BP 27, 76700 Gonfreville, Harfleur, France 
摘要点击次数: 59
全文下载次数: 49
      
英文摘要:
      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 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 Silva,A. Alfarra,G. Vallverdu,D. Bégué,B. Bouyssiere,I. Baraille,2019.Asphaltene aggregation studied by molecular dynamics simulations: role of the molecular architecture and solvents on the supramolecular or colloidal behavior.Petroleum Science,(3):669~684.
查看全文  查看/发表评论  下载PDF阅读器