Role of the porphyrins and demulsifiers in the aggregation process of asphaltenes at water/oil interfaces under desalting conditions:a molecular dynamics study

作     者：H.Santos Silva A.Alfarra G.Vallverdu D.Bégué B.Bouyssiere I.Baraille H.Santos Silva;A.Alfarra;G.Vallverdu;D.Bégué;B.Bouyssiere;I.Baraille

作者机构：Institut des Science Analytiques et Physico-Chimie pour l’Environnement et les MateriauxUMR 5254CNRS/Univ Pau&Pays Adour64000 PauFrance Total Research and TechnologyGonfrevilleBP 2776700 HarfleurFrance Joint Laboratory C2MC:Complex Matrices Molecular CharacterizationTotal Research and TechnologyGonfrevilleBP 2776700 HarfleurFrance 

出 版 物：《Petroleum Science》 (石油科学（英文版）)

年 卷 期：2020年第17卷第3期

页      面：797-810页

核心收录：

学科分类：081702[工学-化学工艺] 0709[理学-地质学] 0819[工学-矿业工程] 0808[工学-电气工程] 08[工学] 0820[工学-石油与天然气工程] 0707[理学-海洋科学] 0817[工学-化学工程与技术] 0818[工学-地质资源与地质工程] 0708[理学-地球物理学] 0807[工学-动力工程及工程热物理] 0815[工学-水利工程] 0816[工学-测绘科学与技术] 0827[工学-核科学与技术] 0703[理学-化学] 0813[工学-建筑学] 0825[工学-航空宇航科学与技术] 0704[理学-天文学] 0814[工学-土木工程] 

基　　金：the DN (Direction du Numé-rique) from Universitéde Pau et des Pays de l’Adour,MCIA (Mésocentre de Calcul Intensif Aquitain),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 

主　　题：Asphaltenes aggregation Petroporphyrins Molecular dynamics Emulsion Water-oil interface Demulsifiers 

摘      要：Breaking water-in-oil emulsions during the refining of crude oils is an important step before any upgrading process is *** molecules are incriminated as playing an important role in this *** the mechanisms behind the affinity between them and water is a key step to understand how to break these emulsions more easily and require lower amounts of *** which demulsifier molecule(s)to use is also primordial,but to do so rationally,one needs to know which are the molecular interactions in place between asphaltenes,porphyrins and water so that demulsifiers are chosen to destabilize a specific physical–chemical *** this paper,we study the interactions arising between asphaltenes and porphyrins and six different molecules potentially displaying a demulsification action in the presence of water/oil *** demonstrate that the ionic demulsifier molecules present an interesting potential to either interact strongly with water,replacing asphaltenes in this interaction,or to interact with the active sites of asphaltenes,deactivating them and avoiding any asphaltenic interfacial ***,we also found that although asphaltenes do not migrate spontaneously toward the water/oil interfaces,porphyrins do so rather *** indicates that porphyrins do have an important activity at the water/oil interface.