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

Energy Fuels, 2012, 26 (4), pp 2161–2167, DOI: 10.1021/ef201957q
Modeling of Asphaltenes: Assessment of Sensitivity of 13C Solid State NMR to Molecular Structure
Shyam Badu †, Ian S. O. Pimienta †, Anita M. Orendt †, Ronald J. Pugmire ‡, and Julio C. Facelli *†§
Julio.Facelli@utah.edu
†Center for High Performance Computing and Departments of ‡Chemical and Fuels Engineering and §Biomedical Informatics, University of Utah, Salt Lake City, Utah 84112, United States
Department of Chemistry and Physics, Troy University, Troy, Alabama 36082, United States
Abstract
Presents calculations of ¹³C solid state NMR (SSNMR) spectra of model asphaltenes. The authors’ objective is to assess how valuable ¹³C SSNMR studies of asphaltenes can be in guiding the development of representative three-dimensional models of asphaltenes.
The calculations were performed using 3D models based on previously published 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.  This suggests that this property can be used to guide further model development.
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