Molecular Simulation of Shale Gas Adsorption onto Overmature Type II Model Kerogen with Control Microporosity.

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F17%3A00475183" target="_blank" >RIV/67985858:_____/17:00475183 - isvavai.cz</a>

Alternative codes found

RIV/44555601:13440/17:43892845

Result on the web

<a href="http://dx.doi.org/10.1080/00268976.2016.1243739" target="_blank" >http://dx.doi.org/10.1080/00268976.2016.1243739</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1080/00268976.2016.1243739" target="_blank" >10.1080/00268976.2016.1243739</a>

Result language

angličtina

Original language name

Molecular Simulation of Shale Gas Adsorption onto Overmature Type II Model Kerogen with Control Microporosity.

Original language description

We use an all-atom molecular dynamics simulation to generate the dense porous structures of overmature type II kerogen with control microporosity. The structures mimic the organic part of Barnett shale under a typical reservoir condition of 365 K and 275 bar. First, we build an atomistic model of kerogen unit using the consistent valence force field and chemical structure proposed by Ungerer and his colleagues. Second, we generate kerogen structures by gradual cooling and compression of the initial low-density random configurations of kerogen units. During the structure generation, we use a dummy particle of varying size to introduce microporosity into the kerogen structures. We systematically characterise the microporous kerogen structures by calculating the geometric pore size distribution, pore limiting diameter, maximum pore size, accessible surface area, and pore volume and by analysing the pore network accessibility. Third, we employ grand canonical Monte Carlo (GCMC) to study the adsorption of two proxies of shale gas (pure methane and mixture of 82% of methane, 12% of ethane and 6% of propane) in the kerogen structures. The shale gas adsorptions are compared with GCMC simulation of CO2 adsorption in the kerogen structures. Hydrocarbons are modelled using the all-atom optimized potential for liquid simulations (OPLS) force field while carbon dioxide is represented by the EPM2 model. We complement the adsorption studies by exploring accessibility of pore space of the kerogen structures using molecular dynamics simulation. Finally, we introduce a mesoscale pore void into a microporous kerogen structure and probe the adsorption behaviour of the hydrocarbon mixture in such a multiscale kerogen model.

Czech name

—

Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

10403 - Physical chemistry

Project

<a href="/en/project/GA16-12291S" target="_blank" >GA16-12291S: Hierarchical approach to the study of solid-fluid equilibria in complex system: theory, simulation and experiment</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year

2017

Confidentiality

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

Name of the periodical

Molecular Physics

ISSN

0026-8976

e-ISSN

—

Volume of the periodical

115

Issue of the periodical within the volume

9-12

Country of publishing house

GB - UNITED KINGDOM

Number of pages

18

Pages from-to

1086-1103

UT code for WoS article

000401709200009

EID of the result in the Scopus database

2-s2.0-84992213705