Molecular asphaltene models based on Clar sextet theory

Martín‐Martínez, Francisco J.; Fini, Elham H.; Buehler, Markus J.

doi:10.1039/c4ra05694a

Cited by 91 publications

(74 citation statements)

References 34 publications

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“…Hydrogen atoms at the two ends of this seven-atom configuration overlap in a position suited for one atom, to form a cyclic conformer. A significant feature of asphaltene-pyrrole in this model is the non-planarity of the aromatic core, due to the pentane effect and the geometrical strain of neighboring rings [61,64,65].…”

Section: Models Of Asphaltene and Resin Monomersmentioning

confidence: 99%

The influence of asphaltene-resin molecular interactions on the colloidal stability of crude oil

Mousavi

Abdollahi

Pahlavan

et al. 2016

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g r a p h i c a l a b s t r a c t Micellar structure of asphaltene in a dispersing medium of lighter resins, aromatics, and saturates. a b s t r a c tIn the colloidal hypothesis of vacuum residua and asphalt, micelles are assumed to have an asphaltenic core with the greatest weight and aromaticity and an outer shell composed of lighter and less aromatic molecules. The true nature of the micelles, and the asphaltenic core in particular, has always been a debatable issue among asphalt researchers. One of the frequently asked questions is whether asphaltenes exist as stacked layers within the micelles or as single molecular units stabilized by resin molecules. In this paper, we investigate the correlation between the number of asphaltene sheets and the final stability of the system in a medium of asphaltene and resin components. Our evaluation is based on rigorous quantum mechanical calculations using a DFT-D approach. Our quantitative findings corroborate the view that the colloidal behavior of crude oil is better described by asphaltene-asphaltene associations. Moreover, our calculations show that if both asphaltene and resin are present, resin-asphaltene interactions are preferred over asphaltene-asphaltene interactions only if the number of resin molecules per micelle is greater than the number of asphaltene molecules per micelle.

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Section: Models Of Asphaltene and Resin Monomersmentioning

confidence: 99%

The influence of asphaltene-resin molecular interactions on the colloidal stability of crude oil

Mousavi

Abdollahi

Pahlavan

et al. 2016

Fuel

Self Cite

137

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“…Greenfield [39] successfully decreased repulsive forces and restored planar aromatic rings by changing the side-chain positions but keeping the overall structures. Furthermore, Clar sextet theory and density functional theory were applied to rearrange the distribution of π electrons of the fused aromatic molecule and the intramolecular energy was reduced by an order of kJ/mol [40] .…”

Section: Structural Modelsmentioning

confidence: 99%

Asphaltenes: Separations, structural analysis and applications

Zuo

Shen

2019

Journal of Energy Chemistry

132

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“…The electrophoresis of asphaltenes can be affected by both the characteristics of the asphaltenes (e.g., elemental composition, surface charge, aggregate size) and the process parameters such as electric eld strength, diluent type, dilution ratio, and residence time. [16][17][18] The precipitation of asphaltenes due to the addition of paraffin is a critical initial step for the success of the proposed E-D application. According to the literature, only precipitated asphaltenes exhibit electric-kinetic behavior.…”

Section: ¼ Eq/6pmrmentioning

confidence: 99%