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

FUEL

卷:188

Article

Silva, Hugo Santos¹  Sodero, Ana C. R.²  Korb, Jean-Pierre³  Alfarra, Ahmad^4,5  Giusti, Pierre^4,5  Vallverdu, Germain^1,5  Begue, Didier^1,5  Baraille, Isabelle^1,5  Bouyssiere, Brice^1,5 

[1] Univ Pau & Pays Adour, IPREM, CNRS UMR 5254, 2 Ave President Angot, F-64053 Pau, France

[2] Univ Fed Rio de Janeiro, Dept Farmacos & Medicamentos, Lab Modelagem Mol & QSAR MODMOLQSAR, Av Carlos Chagas Filho 373, BR-21941599 Rio De Janeiro, RJ, Brazil

[3] Ecole Polytech, CNRS, Phys Matiere Condensee, F-91128 Palaiseau, France

[4] Total Res & Technol, BP 27, F-76700 Gonfreville, Harfleur, France

[5] Total Res & Technol, Joint Lab Complex Matrices Mol Characterizat C2MC, BP 27, F-76700 Gonfreville, Harfleur, France

关键词: Petroporphyrins;    Aggregation;    Asphaltenes;    Molecular dynamics;    Petroleum fluids;   

DOI  :  10.1016/j.fuel.2016.10.065

来源: Elsevier

【 摘 要 】

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. (C) 2016 Elsevier Ltd. All rights reserved.

【 授权许可】

Free