Revealing the Intermolecular Interactions of Asphaltene Dimers by Quantum Chemical Calculations

沥青质 化学 范德瓦尔斯力 分子间力 杂原子 氢键 化学物理 分子 堆积 非共价相互作用 计算化学 有机化学 戒指(化学)
作者
Huanjiang Wang,Haiyan Xu,Weihong Jia,Juan Liu,Sili Ren
出处
期刊:Energy & Fuels [American Chemical Society]
卷期号:31 (3): 2488-2495 被引量:96
标识
DOI:10.1021/acs.energyfuels.6b02738
摘要

Understanding the nature of non-covalent interactions (NCIs) between asphaltene molecules is not only theoretically interesting but also important for practical application. We performed quantum chemical calculations to reveal the configuration feature and intermolecular interaction characteristics of asphaltene dimers using three representative asphaltene model compounds and their derivatives. The frontier molecular orbitals and electrostatic potential map of the model asphaltenes were analyzed to reveal the nature of interaction between the asphaltene monomers. The calculation of binding energies indicates that the stability of asphaltene dimers not only depends upon the number of aromatic rings but also relies on the presence of heteroatoms in the aromatic core and aliphatic side chains, which could change the electrostatic charge distribution on the molecular van der Waals surface. In addition, NCIs and the natural bond order analysis method were used to identify the interactions that promote the formation of asphaltene dimers. It was found that the reduced density gradient isosurfaces could clearly reveal the type of interactions between two asphaltene monomers in their dimers. The results indicate that various interactions possess either an electrostatic or a dispersive nature, including hydrogen-bonding, θ–θ, θ–π, and π–π interactions, among which the π–π stacking interaction is believed to be the major driving force for asphaltene aggregation.
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