Molecular dynamics modeling of kerogen chemical structure

V. Shirokova, A. Zhugayevych, M. Spasennykh

    Результат исследований: Глава в книге, отчете, сборнике статейМатериалы для конференциирецензирование


    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.

    Язык оригиналаАнглийский
    Название основной публикацииEAGE/SPE Workshop on Shale Science 2021
    Подзаголовок основной публикацииNew Challenges
    ИздательEuropean Association of Geoscientists and Engineers, EAGE
    ISBN (электронное издание)9789462823716
    СостояниеОпубликовано - 2021
    СобытиеEAGE/SPE Workshop on Shale Science 2021: New Challenges - Moscow, Российская Федерация
    Продолжительность: 5 апр. 20216 апр. 2021

    Серия публикаций

    НазваниеEAGE/SPE Workshop on Shale Science 2021: New Challenges


    КонференцияEAGE/SPE Workshop on Shale Science 2021: New Challenges
    Страна/TерриторияРоссийская Федерация


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