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.