Aspects of Asphaltene Aggregation Obtained from Coarse-Grained Molecular Modeling
| Autor: | Erich A. Müller, George Jackson, Hervé Toulhoat, Julio F. Jover, Carlos Nieto-Draghi, Andrew J. Haslam, Amparo Galindo |
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| Rok vydání: | 2015 |
| Předmět: | |
| Zdroj: | Energy & Fuels. 29:556-566 |
| ISSN: | 1520-5029 0887-0624 |
| DOI: | 10.1021/ef502209j |
| Popis: | We have performed a molecular-simulation-based study to explore some of the underlying mechanisms of asphaltene aggregation. The daunting complexity of the crude oil + asphaltene system precludes any type of meaningful molecular simulation unless some assumptions are made with respect to the key physical and chemical properties that must be explicitly described. In the present work, we focus on molecular simulations of a coarse-grained model of asphaltene molecules in pure solvents, which are based on the assumption that the general size asymmetry and asphaltene morphology play a key role in the aggregation process. We use simple single isotropic Lennard-Jones sites to represent paraffinic and aromatic C6 segments, which are used as building blocks for the description of continental asphaltene models and solvent moieties. The energy and size parameters for the intermolecular models (e and σ) for solute and solvent molecules are chosen to reproduce the experimental density of the liquid phase for different... |
| Databáze: | OpenAIRE |
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