Molecular dynamics modeling of kerogen chemical structure

V. Shirokova, A. Zhugayevych, M. Spasennykh

    Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review


    The work is devoted to the reconstruction of Bazhenov kerogen chemical structure. For this purpose, the 4-step workflow was developed. At the first stage, available experimental data (CHNS analysis, pyrolysis, 13C NMR, XPS) was processed. It provided with kerogen structural parameters: Relative amounts of elements, types and amounts of heteroatomic functional groups and carbon forms in the structure under study. At the second stage, 3 potential macrofragments were built, their structural parameters and 13C NMR spectra were calculated and compared to the real one. As a result, the most possible macrofragment was chosen for structure modeling. The third stage was related to the preparations of input data for molecular dynamics simulation software. It included creation of several files, containing description of each atom and force field parameters. At the final stage, the molecular dynamics simulation of several copies of selected macrofragment was run. It provided with the equilibrated kerogen model. As a result, the first data on chemical structure of Bazhenov kerogen was obtained. It is expected to be applied for the calculation of kerogen chemical transformation in geological and technological processes.

    Original languageEnglish
    Title of host publicationEAGE/SPE Workshop on Shale Science 2021
    Subtitle of host publicationNew Challenges
    PublisherEuropean Association of Geoscientists and Engineers, EAGE
    ISBN (Electronic)9789462823716
    Publication statusPublished - 2021
    EventEAGE/SPE Workshop on Shale Science 2021: New Challenges - Moscow, Russian Federation
    Duration: 5 Apr 20216 Apr 2021

    Publication series

    NameEAGE/SPE Workshop on Shale Science 2021: New Challenges


    ConferenceEAGE/SPE Workshop on Shale Science 2021: New Challenges
    Country/TerritoryRussian Federation


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