All

What are you looking for?

All
Projects
Results
Organizations

Quick search

  • Projects supported by TA ČR
  • Excellent projects
  • Projects with the highest public support
  • Current projects

Smart search

  • That is how I find a specific +word
  • That is how I leave the -word out of the results
  • “That is how I can find the whole phrase”

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