Adsorption based realistic molecular model of amorphous kerogen
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F20%3A73601949" target="_blank" >RIV/61989592:15310/20:73601949 - isvavai.cz</a>
Result on the web
<a href="https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra04453a" target="_blank" >https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra04453a</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/d0ra04453a" target="_blank" >10.1039/d0ra04453a</a>
Alternative languages
Result language
angličtina
Original language name
Adsorption based realistic molecular model of amorphous kerogen
Original language description
This paper reports the results of Grand Canonical Monte Carlo (GCMC)/molecular dynamics (MD) simulations of N(2)and CO(2)gas adsorption on three different organic geomacromolecule (kerogen) models. Molecular models of kerogen, although being continuously developed through various analytical and theoretical methods, still require further research due to the complexity and variability of the organic matter. In this joint theory and experiment study, three different kerogen models, with varying chemical compositions and structure from the Bakken, were constructed based on the acquired analytic data by Kelemenet al.in 2007:C-13 nuclear magnetic resonance (C-13-NMR), X-ray photoelectron spectroscopy (XPS), and X-ray absorption near-edge structure (XANES). N(2)and CO(2)gas adsorption isotherms obtained from GCMC/MD simulations are in very good agreement with the experimental isotherms of physical samples that had a similar geochemical composition and thermal maturity. The N-2/CO(2)uptake by the kerogen model at a range of pressure shows considerable similarity with our experimental data. The stronger interaction of CO(2)molecules with the model leads to the penetration of CO(2)molecules to the sub-surface levels in contrast to N(2)molecules being concentrated on the surface of kerogen. These results suggest the important role of kerogen in the separation and transport of gas in organic-rich shale that are the target for sequestration of CO(2)and/or enhanced oil recovery (EOR).
Czech name
—
Czech description
—
Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
—
Continuities
N - Vyzkumna aktivita podporovana z neverejnych zdroju
Others
Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
RSC Advances
ISSN
2046-2069
e-ISSN
—
Volume of the periodical
10
Issue of the periodical within the volume
39
Country of publishing house
GB - UNITED KINGDOM
Number of pages
9
Pages from-to
23312-23320
UT code for WoS article
000543298000045
EID of the result in the Scopus database
2-s2.0-85086830033