Abstract
Based on chemical structure analysis, supplemented with fast pyrolysis results, six constitutional isomers of two-dimensional (2D) molecular models of the Huadian oil shale (HDOS) kerogen were constructed. One model yielded good agreement between simulated and experimental 13C NMR spectra. Geometry optimization and molecular dynamics calculation were performed on three-dimensional (3D) structural models translated from the optimized 2D model. Several 3D structures were generated, including an energy-minimum 3D structure. The simulated results show that van der Waals (vdW) interactions have a greatest effect on the physical density of the HDOS kerogen. In addition, the nonbonding interactions, especially vdW interactions arisen from various flexible chains, play important role in the stabilization of the energy-minimum 3D structure.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
