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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/44555601:13440/17:43892845

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/GA16-12291S" target="_blank" >GA16-12291S: Hierarchický přístup ke studiu rovnováhy mezi pevnou a kapalnou fází v komplexních systémech: teorie, simulace a experiment</a><br>

Návaznosti

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

Rok uplatnění

2017

Kód důvěrnosti údajů

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

Název periodika

Molecular Physics

ISSN

0026-8976

e-ISSN

—

Svazek periodika

115

Číslo periodika v rámci svazku

9-12

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

18

Strana od-do

1086-1103

Kód UT WoS článku

000401709200009

EID výsledku v databázi Scopus

2-s2.0-84992213705