Clean & Secure Energy from Domestic Oil Shale & Oil Sands Resources
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Atomistic Modeling of Oil Shale Kerogens and Oil Sand Asphaltenes


Julio Facelli, Anita Orendt

Project Purpose/Goals

  • Establish the validity of 3-D models of kerogen and asphaltenes
  • Understand the nature of the kerogen/asphaltene interactions with the inorganic matrix so that new approaches can be designed that more readily facilitate the extraction of kerogen from oil shales and of asphaltenes from oil sands without resorting to costly thermal processes
  • Create entirely different models for other oil shale kerogens such as kukersite

Project Sponsor

Department of Energy, National Energy Technology Laboratory

Project Description

Building on previous research, this project will establish the validity of 3-D models of kerogen and asphaltenes by performing different molecular mechanics minimizations of 2-D models followed by simulated annealing to generate new structures, thus establishing the sensitivity of the final structure to the methods used in its determination. Experimental data obtained as part of other Institute for Clean and Secure Energy projects, Multiscale Thermal Processes and Experimental Characterization of Oil Shales and Kerogens, including solid and liquid state 13C NMR spectroscopy, magnetic resonance imaging, TGA data on pyrolysis kinetics, small angle X-ray scattering, and ion cyclotron resonance-mass spectroscopy via atom pair distribution function analysis, will be used to correlate computational results and to validate and verify the various models.

The modeling of the interaction of kerogen and asphalthene structures with the inorganic matrix using molecular mechanics minimization of the established 3-D structures sandwiched between slabs of illite will continue. Validation data will be obtained from the kerogen characterization project.

The project will also initiate the creation of models for other oil shale kerogens. The concept is to create a repository where people working in kerogen-related research activities can easily pull up the structures depending on where the sample was mined. New structures shall be added to this repository once optimal structures have been determined through molecular mechanics.

Research Results

Asphaltene Modeling


Orendt, Anita M.; Pimienta, Ian S.O.; Badu, Shyam R.; Solum, Mark S.; Pugmire, Ronald J.; Facelli, Julio C.; Locke, Darren R.; Chapman, Karena W.; Chupas, Peter J.; Winans, Randall E., Three-Dimensional Structure of the Siskin Green River Oil Shale Kerogen Model: A Comparison between Calculated and Observed Properties, Energy & Fuels,, 27 December 2012.

Badu, Shyam; Pimienta, Ian S.O.; Orendt, Anita M.; Pugmire, Ronald J.; Facelli, Julio C., Modeling of Asphaltenes: Assessment of Sensitivity of 13C SSNMR to Molecular Structure, Energy Fuels, 2012, 26 (4), pp 2161-2167

Facelli, Julio; Orendt, Anita; Pimienta, Ian; Badu, Shyam; Pugmire, Ronald, Atomistic Modelling of Oil Shale Kerogens and Asphaltenes, October 2011

Facelli, Julio C.; Pugmire, Ronald J.; Pimienta, Ian S.; Badu, Shyam; Orendt, Anita M., Atomistic modeling of oil shale kerogens and asphaltene along with their interactions with the inorganic mineral matrix, April 2011