Reactive Molecular Dynamics Simulation of Kerogen Thermal Maturation and Cross-Linking Pathways

Pawar, Gorakh; Meakin, Paul; Huang, Hai

doi:10.1021/acs.energyfuels.7b01555

Title: Reactive Molecular Dynamics Simulation of Kerogen Thermal Maturation and Cross-Linking Pathways

Journal Article · Wed Sep 27 00:00:00 EDT 2017 · Energy and Fuels

DOI:https://doi.org/10.1021/acs.energyfuels.7b01555· OSTI ID:1414450

^[1]; Meakin, Paul ^[2]; Huang, Hai ^[1]

Idaho National Lab. (INL), Idaho Falls, ID (United States)
Temple Univ., Philadelphia, PA (United States)

For this study, molecular dynamics simulations were performed with a ReaxFF reactive force field to investigate bond breaking and bond formation mechanisms during the early thermal maturation of kerogen and potential crosslinking pathways towards a three-dimensional (3D) quasi-infinite molecular network (crosslinked kerogen). Starting with small ensembles of high molecular mass models for immature type I Green River Shale kerogen (Kerogen 1-I), top of the oil window type II kerogen (Kerogen 2-L), and low maturity type III kerogen (Kerogen 3-L), low molecular mass species including H₂O, H₂S, C₂H₄, C₃H₆ were produced as the maturities of the remaining kerogens increased. Highly reactive fragments, which are not detected in pyrolysis experiments, were also produced. Further, the crosslinking mechanism in the newly develop polymeric kerogen networks appears to be highly complex and it is influenced by the nature of the kerogen. Covalent —C—S—, —C—O— and —C—C— bonds are the primary crosslinks that structurally binds kerogen monomers together. The trends observed in the thermochemical transformation of kerogen and the kerogen crosslinking pathways are consistent with the theoretical and experimental studies reported in the scientific literature. The reactive force field molecular dynamics simulation provides a potentially valuable alternative approach to the development of a realistic 3D molecular network of kerogen. However, the conversion of kerogen molecules into a 3D molecular network was low.

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Research Organization:: Idaho National Laboratory (INL), Idaho Falls, ID (United States)

Sponsoring Organization:: USDOE Office of Nuclear Energy (NE); USDOE Laboratory Directed Research and Development (LDRD) Program

Contributing Organization:: Boise State Univ., ID (United States); Pennsylvania State Univ., University Park, PA (United States)

Grant/Contract Number:: AC07-05ID14517

OSTI ID:: 1414450

Report Number(s):: INL/JOU-17-41419

Journal Information:: Energy and Fuels, Vol. 31, Issue 11; ISSN 0887-0624

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 24 works

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