The role of metalloporphyrins on the physical-chemical properties of petroleum fluids

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• 作者：Hugo Santos Silva^a ; ^{hugo.santos-silva@univ-pau.fr" class="auth_mail" title="E-mail the corresponding author} ; Ana C.R. Sodero^b ; Jean-Pierre Korb^c ; Ahmad Alfarra^d ; ^e ; Pierre Giusti^d ; ^e ; Germain Vallverdu^a ; ^e ; Didier Bé ; gué ; ^a ; ^e ; Isabelle Baraille^a ; ^e ; Brice Bouyssiere^a ; ^e
• 关键词：Petroporphyrins ; Aggregation ; Asphaltenes ; Molecular dynamics ; Petroleum fluids
• 刊名：Fuel
• 出版年：2017
• 出版时间：15 January 2017
• 年：2017
• 卷：188
• 期：Complete
• 页码：374-381
• 全文大小：1702 K

文摘

The presence of metalloporphyrins in crude oil has been known by many years now but their role on the physical-chemical properties of petroleum fluids, such as the aggregation of the high-molecular weight phases, remains unknown. In this paper, these properties are studied using different molecular modeling techniques (Molecular Dynamics, Semi-empirical PM7 and Density Functional Theory). This combined methodology allowed us characterizing the nature of these interactions, how it dominates the electronic structure of the stacked molecules and what is their participation on the formation of the nano-, micro- and macro-aggregates.