Modeling of asphaltenes: Assessment of sensitivity of 13C solid state NMR to molecular structure

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. © 2012 American Chemical Society.

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Author Julio Cesar Facelli Biostatistics & Bioinformatics, Division of Translational Bi ...