Methane and carbon dioxide in dual-porosity organic matter: Molecular simulations of adsorption and diffusion
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F21%3A00540022" target="_blank" >RIV/67985858:_____/21:00540022 - isvavai.cz</a>
Alternative codes found
RIV/44555601:13440/21:43896257
Result on the web
<a href="http://hdl.handle.net/11104/0318274" target="_blank" >http://hdl.handle.net/11104/0318274</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/aic.16655" target="_blank" >10.1002/aic.16655</a>
Alternative languages
Result language
angličtina
Original language name
Methane and carbon dioxide in dual-porosity organic matter: Molecular simulations of adsorption and diffusion
Original language description
Shale gas, which predominantly consists of methane, is an important unconventional energy resource that has had a potential game-changing effect on natural gas supplies worldwide in recent years. Shale is comprised of two distinct components: organic material and clay minerals, the former providing storage for hydrocarbons and the latter minimizing hydrocarbon transport. The injection of carbon dioxide in the exchange of methane within shale formations improves the shale gas recovery, and simultaneously sequesters carbon dioxide to reduce greenhouse gas emissions. Understanding the properties of fluids such as methane and methane/carbon dioxide mixtures in narrow pores found within shale formations is critical for identifying ways to deploy shale gas technology with reduced environmental impact. In this work, we apply molecularlevelnsimulations to explore adsorption and diffusion behavior of methane, as a proxy of shale gas, and methane/carbon dioxide mixtures in realistic models of organic materials. We first use molecular dynamics simulations to generate the porous structures of mature and overmature type-II organic matter with both micro- and mesoporosity, and systematically characterize the resulting dual-porosity organic-matter structures. We then employ the grand canonical Monte Carlo technique to study the adsorption of methane and the competing adsorption of methane/carbon dioxide mixtures in the organic-matter porous structures. We complement the adsorption studies by simulating the diffusion of adsorbed methane, and adsorbed methane/carbon dioxide mixtures in the organic-matter structures using molecular dynamics.
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
<a href="/en/project/EF17_048%2F0007411" target="_blank" >EF17_048/0007411: UniQSurf - Centre of biointerfaces and hybrid functional materials</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2021
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
AIChE Journal
ISSN
0001-1541
e-ISSN
1547-5905
Volume of the periodical
67
Issue of the periodical within the volume
3
Country of publishing house
US - UNITED STATES
Number of pages
17
Pages from-to
e16655
UT code for WoS article
000559466400001
EID of the result in the Scopus database
2-s2.0-85089392675