Atomistic modeling of oil shale kerogens and asphaltene along with their interactions with the inorganic mineral matrix

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Publication Type report
Research Institute Institute for Clean and Secure Energy (ICSE)
Author Facelli, Julio C.; Pugmire, Ronald J.; Pimienta, Ian S.; Badu, Shyam; Orendt, Anita M.
Title Atomistic modeling of oil shale kerogens and asphaltene along with their interactions with the inorganic mineral matrix
Date 2011-04
Description The goal of this project is to obtain and validate three dimensional atomistic models for the organic matter in both oil shales and oil sands. In the case of oil shales the modeling was completed for kerogen, the insoluble portion of the organic matter; for oil sands it was for asphaltenes, a class of molecules found in crude oil. The three dimensional models discussed in this report were developed starting from existing literature two dimensional models. The models developed included one kerogen, based on the experimental data on a kerogen isolated from a Green River oil shale, and a set of six representative asphaltenes. Subsequently, the interactions between these organic models and an inorganic matrix was explored in order to gain insight into the chemical nature of this interaction, which could provide vital information ion developing efficient methods to remove the organic material from inorganic mineral substrate. The inorganic substrate used to model the interaction was illite, an aluminum silicate oxide clay. In order to obtain the feedback necessary to validate the models, it is necessary to be able to calculate different observable quantities and to show that these observables both reproduce the results of experimental measurements on actual samples as well as that the observables are sensitive to structural differences between models. The observables that were calculated using the models include ) 13C NMR spectra, the IR vibrational spectra, and the atomic pair wise distribution function; these were chosen as they are among the methods for which both experimental and calculated values can be readily obtained. Where available, comparison was made to experiment results. Finally, molecular dynamic simulations of pyrolysis were completed on the models to gain an understanding into the nature of the decomposition of these materials when heated.
Type Text
Publisher Office of Fossil Energy
Subject atomistic modeling; oil shale kerogens and asphaltene; inorganic mineral matrix
Language eng
Bibliographic Citation Facelli, J. C., Pugmire, R. J., Pimienta, I. S., Badu, S., & Orendt, A. M. (2011). Atomistic modeling of oil shale kerogens and asphaltene along with their interactions with the inorganic mineral matrix. DOE Award No.: DE-FE0001243. Reporting period: Oct. 1, 2009 - March 31, 2011.
Relation Has Part DOE Award No.: DE-FE0001243
Identifier ir-eua/id/3633
ARK ark:/87278/s62z44qc
Setname ir_eua
Date Created 2015-03-18
Date Modified 2015-05-19
ID 214591
Reference URL https://collections.lib.utah.edu/ark:/87278/s62z44qc
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