Simple Asphaltene Thermodynamics, Oilfield Reservoir Evaluation, and Reservoir Fluid Geodynamics

Mullins, Oliver C.; Zuo, Julian Y.; Dumont, Hadrien; Mishra, Vinay Kumar; Chen, Li

doi:10.1007/978-3-319-44680-6_85

Cited by 1 publication

(2 citation statements)

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“…The presence of asphaltenes has an adverse impact on both the physical and chemical properties of crude oils, and increases the complications of crude oil utilization by impacting the processability of heavy hydrocarbons. [2,3] The comprehension of the asphaltenes structure is of vast financial significance, [4][5][6][7][8][9] and a prerequisite for setting up structure-activity relations. [7,8] Asphaltenes are defined based on a solubility classification and not by their chemical structure.…”

Section: Introductionmentioning

confidence: 99%

“…[2,3] The comprehension of the asphaltenes structure is of vast financial significance, [4][5][6][7][8][9] and a prerequisite for setting up structure-activity relations. [7,8] Asphaltenes are defined based on a solubility classification and not by their chemical structure. Petroleum asphaltenes are the petroleum component that is soluble in toluene and insoluble in n-heptane.…”

Section: Introductionmentioning

confidence: 99%

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Usage of the Y‐Rule and the Effect of the Occurrence of Heteroatoms (N, S) on the Frontier Molecular Orbitals Gap of Polycyclic Aromatic Hydrocarbons (PAHs), and Asphaltene‐PAHs

Ruiz‐Morales

Alvarez-Ramírez

2023

ChemPhysChem

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The understanding of the molecular‐ and colloidal‐structure of asphaltenes has seen a major progress; however, there are still issues that require answer. One of them is the location of the heteroatoms in the polycyclic aromatic hydrocarbon (PAH) fused aromatic ring (FAR) region of asphaltenes. Therefore, the effect on the frontier molecular orbitals (HOMO‐LUMO) energy‐gap due to the addition of a heteroatom (N or S) to PAHs, which are candidates of the PAH region in asphaltenes, has been systematically analyzed by placing S or N in various sites of the PAH molecule. The S is introduced as a thiophenic ring in a bay region, while the N is introduced as a pyridinic‐N, which are prevalent forms in the asphaltene‐PAH. 174 PAHs are studied with five fused aromatic rings (5FAR) to 10FAR. The π‐electron allocation in resonant π‐sextets and isolated double bonds is obtained using the Y‐rule. The frontier orbitals optical transition is calculated with the ZINDO/S method. Within a FAR family an increment of π‐sextets produces and increase of the HOMO‐LUMO energy‐gap. There is a linear relationship between the Y‐rule mapping (percentage of fraction of π‐sextet bond divided by nFAR) and the HOMO‐LUMO energy‐gap. In addition, the effect on the frontier orbitals energy‐gap and on the π‐electronic allocation due to the presence of N and S is negligible; therefore, to reach conclusions related to the asphaltene‐PAH based on conclusions reached for PAH systems, with no heteroatoms, is a reasonable approach.

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