Modeling of Asphaltenes: Assessment of Sensitivity of 13C Solid State NMR to Molecular Structure

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• 作者：Shyam Badu ; Ian S. O. Pimienta ; Anita M. Orendt ; Ronald J. Pugmire ; Julio C. Facelli
• 刊名：Energy & Fuels
• 出版年：2012
• 出版时间：April 19, 2012
• 年：2012
• 卷：26
• 期：4
• 页码：2161-2167
• 全文大小：490K
• 年卷期：v.26,no.4(April 19, 2012)
• ISSN：1520-5029

文摘

This paper presents calculations of ¹³C solid state NMR (SSNMR) spectra of model asphaltenes. The overall goal of this work is to assess how valuable ¹³C SSNMR studies of asphaltenes can be in guiding the development of representative 3D (three-dimensional) models of asphaltenes. The calculations were done using 3D models based on previously published 2D (two-dimensional) models. The calculated spectra show overall agreement with the existing data, and the results show that the ¹³C SSNMR spectra of model asphaltenes are quite sensitive to both the 2D and the 3D structures, indicating that this property can be used to guide further model development.