Adsorption based realistic molecular model of amorphous kerogen

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Adsorption based realistic molecular model of amorphous kerogen

Popis výsledku v původním jazyce

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).

Název v anglickém jazyce

Adsorption based realistic molecular model of amorphous kerogen

Popis výsledku anglicky

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).

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

—

Návaznosti

N - Vyzkumna aktivita podporovana z neverejnych zdroju

Rok uplatnění

2020

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

RSC Advances

ISSN

2046-2069

e-ISSN

—

Svazek periodika

10

Číslo periodika v rámci svazku

39

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

9

Strana od-do

23312-23320

Kód UT WoS článku

000543298000045

EID výsledku v databázi Scopus

2-s2.0-85086830033