Energy & Fuels, Vol.26, No.4, 2161-2167, 2012
Modeling of Asphaltenes: Assessment of Sensitivity of C-13 Solid State NMR to Molecular Structure
This paper presents calculations of C-13 solid state NMR (SSNMR) spectra of model asphaltenes. The overall goal of this work is to assess how valuable C-13 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 C-13 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.