Molecular aggregation of polycyclic aromatic hydrocarbons. A theoretical modelling of coronene aggregation

Rodríuez, Jesús; Sánchez‐Marín, José; Torrens, Francisco; Ruette, Fernando

doi:10.1016/0166-1280(92)80086-2

Cited by 20 publications

(15 citation statements)

References 19 publications

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“…A tilted Tshape with the minimum electron repulsion between two fragments is the most favorable conformer for simple p-stacking structures like a benzene dimer [83][84][85]45], whereas theoretical studies on PAHs show that parallel or nearly parallel stacking structures are preferred over T-oriented structures [86,28]. This could be attributed to the steric repulsion between aliphatic side chains of two molecules in T-shape structures [87].…”

Section: T-shaped Conformersmentioning

confidence: 87%

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

Mousavi

Abdollahi

Pahlavan

et al. 2016

Fuel

131

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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: T-shaped Conformersmentioning

confidence: 87%

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

Mousavi

Abdollahi

Pahlavan

et al. 2016

Fuel

131

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“…Using this scaling factor the densities of the coronene and pyrene clusters are 1.12 g/cm 3 and 0.98 g/cm 3 , respectively. These values are approximately 80% of the bulk densities of solid coronene and pyrene, which are 1.38 g/cm 3 and 1.27 g/cm 3 respectively.…”

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confidence: 99%

“…Likewise, little is known about the internal structure of soot other than from HRTEM images [1,2] and the results of some numerical studies of PAH interactions which have investigated clustering and the dynamics of the molecular interactions [3][4][5][6][7]. Developing an understanding of the internal structure of soot particles is essential to improve our current soot models [8][9][10][11][12][13][14][15][16][17].…”

Section: Introductionmentioning

confidence: 99%

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Modelling the internal structure of nascent soot particles

Totton

Chakrabarti

Misquitta

et al. 2010

Combustion and Flame

128

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“…Однако с ростом числа ароматических колец в молекуле формирование параллельного расположения молекул становится более выгодным ввиду ароматических взаимодействий. Это было показано, например, в работе[64], где методом молекулярной механики исследовали ароматические взаимодействия между молекулами коронена, химическая структура которых близка химической структуре молекул асфальтенов.Методологические делали расчётов подробно изложены в работах[47,48].Общая длительность моделирования составила 100 нс. Последние 10 нс были использованы для построения профилей плотности, показанных на Рис 16…”

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Computer Simulation of Asphaltenes

et al. 2018

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Molecular aggregation of polycyclic aromatic hydrocarbons. A theoretical modelling of coronene aggregation

Cited by 20 publications

References 19 publications

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

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

Modelling the internal structure of nascent soot particles

Computer Simulation of Asphaltenes

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