Citation: Zhao Lida, Yan Huan, Li Bing, Yan Ping, Guan Yulei. Theoretical Study on Intermolecular Interactions and Solvation Effects of the Heterocyclic Molecule Models of Asphaltene[J]. Chemistry, ;2018, 81(11): 1033-1043, 1032. shu

Theoretical Study on Intermolecular Interactions and Solvation Effects of the Heterocyclic Molecule Models of Asphaltene

Zhao Lida ^1,, ,
Yan Huan ² ,
Li Bing ¹ ,
Yan Ping ¹ ,
Guan Yulei ³

1.
College of pharmacy, Xi'an Medical University, Xi'an 710021
2.
Yibin Haifeng Herui Co. Ltd, Yibin 644200
3.
Chemical Engineering Institute, Northwestern University, Xi'an 710069

Corresponding author: Zhao Lida, 15102988708@163.com
Received Date: 2 May 2018
Accepted Date: 23 July 2018

Figures(5)

Asphaltene components in heavy oil are prone to coalesce to form clusters, which seriously affect the processing and utilization efficiency of heavy oil. However, there are few studies on the coagulation of asphaltene, and its mechanism is not clear. In this paper, theoretical calculations are used to study the intermolecular interaction and solvation effects of asphaltene heterocycle models. It provides some data and theoretical support for the study of the coagulation of heavy oil and the development of coagulation inhibitors. (1)By using the density functional theory (DFT), in the M062X/6-31G (d) level, we can get 11 kinds of stable configurations of binary mixture systems composed of the fragments of asphaltene-heterocyclic molecules (dibenzofuran, acridine and carbazole). The geometries of stable configurations, NBO (natural bonding orbital) charges, Mulliken overlap, interaction energies and molecular orbital energies are analyzed, and the most stable two configurations are obtained. (2)The modeling and theoretical calculation of the solvation effect of asphaltene macromolecules in 13 solvents were carried out in the B3LYP/6-31G (d) level with the SMD model. Through the analysis of the electrostatic solvation free energy(ΔG_elec), non-electrostatic solvation free energy(ΔG_nonelec) and solvation free energy(ΔG_solv), we can conclude that the key to the solubility of asphaltene lies in the size of the long-range electrostatic effect.
- Asphaltene,
- Density functional theory,
- Mulliken overlap,
- Intermolecular interaction,
- Solvation effects
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