Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9590513 | Journal of Molecular Structure: THEOCHEM | 2005 | 8 Pages |
Abstract
A conformational search of average structures of asphaltenes containing heteratom and a study of aggregation process were made by the MM/QM method. For the asphaltene A monomer, the minimum energy structure corresponds to the SRR conformation. Results for the asphaltene B monomer were not conclusive because the AM1 and ZINDO methods lead to different results: for the AM1 method, the minimum energy structure corresponds to the SSR monomer while for the ZINDO method the energy minimum corresponds to the SRS monomer. The aggregation process was observed and the ÎE of formation of the aggregates were â58.91 and â45.07Â kcal/mol, respectively, for A and B asphaltenes. The more important differences between monomers and dimers were analysed.
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Authors
Alexandre N.M. Carauta, Júlio C.G. Correia, Peter R. Seidl, Daniel M. Silva,