کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9590513 | 1507002 | 2005 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Conformational search and dimerization study of average structures of asphaltenes
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
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.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 755, Issues 1â3, 30 November 2005, Pages 1-8
Journal: Journal of Molecular Structure: THEOCHEM - Volume 755, Issues 1â3, 30 November 2005, Pages 1-8
نویسندگان
Alexandre N.M. Carauta, Júlio C.G. Correia, Peter R. Seidl, Daniel M. Silva,