Adsorption, Diffusion, and Transport of C1 to C3 Alkanes and Carbon Dioxide in Dual-Porosity Kerogens: Insights from Molecular Simulations

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F23%3A00565270" target="_blank" >RIV/67985858:_____/23:00565270 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/44555601:13440/23:43897334

Výsledek na webu

<a href="https://hdl.handle.net/11104/0336840" target="_blank" >https://hdl.handle.net/11104/0336840</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.energyfuels.2c03193" target="_blank" >10.1021/acs.energyfuels.2c03193</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Adsorption, Diffusion, and Transport of C1 to C3 Alkanes and Carbon Dioxide in Dual-Porosity Kerogens: Insights from Molecular Simulations

Popis výsledku v původním jazyce

Organic-shale formations are unconventional gas reservoirs with broad pore size distributions. Shale consists of two distinct components: organic matter and clay minerals. The size of pores in the organic matter is mostly concentrated at less than six nanometers, and these micropores and small mesopores provide the majority of adsorption surface area and gas storage volume. In these nanometer-sized pores, the geofluid behavior becomes significantly different from the bulk behavior due to the strong solid−fluid interactions and other confinement effects. Understanding the properties of fluids such as methane, ethane, propane, and carbon dioxide in narrow shale pores is critical for identifying ways to deploy shale gas technology with reduced environmental impact. Specifically, methane is a proxy of the shale gas, and ethane and propane are minor shale-gas components. Further, carbonndioxide is used for enhanced shale-gas recovery. We employ molecular-level simulations to explore adsorption, diffusion, and transport of methane, ethane, propane, and carbon dioxide in realistic models of organic-shale materials at a representative shale reservoir temperature and pressures. We first use Hybrid Reverse Monte Carlo with experimental pair distribution functions to build dual-porosity kerogen models corresponding to an immature marine kerogen from the Eagle Ford Play and a mature marine kerogen from the clay-rich Marcellus Play. We then employ Grand Canonical Monte Carlo simulations to study the fluid adsorption in the porous kerogen structures. We complete the adsorption studies by simulating the self-diffusivity, collective diffusivity, and transport diffusivity of the adsorbed fluid molecules in the shale kerogens using equilibrium and nonequilibrium molecular dynamics.

Název v anglickém jazyce

Adsorption, Diffusion, and Transport of C1 to C3 Alkanes and Carbon Dioxide in Dual-Porosity Kerogens: Insights from Molecular Simulations

Popis výsledku anglicky

Organic-shale formations are unconventional gas reservoirs with broad pore size distributions. Shale consists of two distinct components: organic matter and clay minerals. The size of pores in the organic matter is mostly concentrated at less than six nanometers, and these micropores and small mesopores provide the majority of adsorption surface area and gas storage volume. In these nanometer-sized pores, the geofluid behavior becomes significantly different from the bulk behavior due to the strong solid−fluid interactions and other confinement effects. Understanding the properties of fluids such as methane, ethane, propane, and carbon dioxide in narrow shale pores is critical for identifying ways to deploy shale gas technology with reduced environmental impact. Specifically, methane is a proxy of the shale gas, and ethane and propane are minor shale-gas components. Further, carbonndioxide is used for enhanced shale-gas recovery. We employ molecular-level simulations to explore adsorption, diffusion, and transport of methane, ethane, propane, and carbon dioxide in realistic models of organic-shale materials at a representative shale reservoir temperature and pressures. We first use Hybrid Reverse Monte Carlo with experimental pair distribution functions to build dual-porosity kerogen models corresponding to an immature marine kerogen from the Eagle Ford Play and a mature marine kerogen from the clay-rich Marcellus Play. We then employ Grand Canonical Monte Carlo simulations to study the fluid adsorption in the porous kerogen structures. We complete the adsorption studies by simulating the self-diffusivity, collective diffusivity, and transport diffusivity of the adsorbed fluid molecules in the shale kerogens using equilibrium and nonequilibrium molecular dynamics.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2023

Kód důvěrnosti údajů

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

Název periodika

Energy and Fuels

ISSN

0887-0624

e-ISSN

1520-5029

Svazek periodika

37

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

17

Strana od-do

492-508

Kód UT WoS článku

000898893000001

EID výsledku v databázi Scopus

2-s2.0-85144327939