From Rigidity to Flexibility: Understanding Ethane Adsorption and Diffusion in Shale Under Moist and Saline Conditions DOI
Saeed Babaei, Hasan Ghasemzadeh

Published: Jan. 1, 2024

Language: Английский

Fluorine Domains Induced Ultrahigh Nitrogen Solubility in Ionic Liquids DOI
Kun Li, Yanlei Wang, Chenlu Wang

et al.

Journal of the American Chemical Society, Journal Year: 2024, Volume and Issue: 146(37), P. 25569 - 25577

Published: Aug. 2, 2024

Fluorinated ionic liquids (ILs) are well-known as electrolytes in the nitrogen (N2) electroreduction reaction due to their exceptional gas solubility. However, influence of fluorinated functional group on N2 solvation and solubility enhancement remains unclear. Massive molecular dynamics simulations free energy perturbation methods conducted investigate 11 traditional 9 ILs. It shows that IL 1-Ethyl-3-methylimidazolium tris(pentafluoroethyl) trifluorophosphate ([Emim]FAP) exhibits ultrahigh solubility, 4.844 × 10–3, approximately 118 times higher than nitrate ([Emim]NO3). Moreover, ILs with more 10 C–F bonds possess others show an exothermic nature during solvation. As number decreases, decreases significantly displays opposite endothermic behavior. To understand ILs, we propose a concept fluorine densification (FDE), referring average strength interaction between atoms per unit volume domains, demonstrating linear relationship bonds. Physically, lower FDE results N2–anion pair dissociation volume, finally enhancing Consequently, medium long alkyl tails within polar environment defines distinct domain, emphasizing FDE's role Overall, these quantitative will not only deepen understanding but may also shed light rational design IL-based high-performance capture conversion technologies.

Language: Английский

Citations

7
Influence of organic matter carbonization on pore structure and CO2/CH4 adsorption in marine kerogen: Insights from experimental observations and molecular simulation DOI
Zhikai Liang, Zhenxue Jiang, Zhuo Li

et al.

Fuel, Journal Year: 2025, Volume and Issue: 387, P. 134205 - 134205

Published: Jan. 14, 2025

Language: Английский

Citations

0
Modeling and evaluation on gas adsorption ratio: Insight into the coexistence mechanism of adsorbed and free gas in shales DOI
Junqian Li,

Xiaodong Yang,

Min Wang

et al.

Chemical Engineering Journal, Journal Year: 2025, Volume and Issue: unknown, P. 159802 - 159802

Published: Jan. 1, 2025

Language: Английский

Citations

0
Adsorption-Induced Deformation in Microporous Kerogen by Hydrogen and Methane: Implications for Underground Hydrogen Storage DOI Creative Commons
Saeed Babaei, Benoît Coasne, Mehdi Ostadhassan

et al.

Langmuir, Journal Year: 2025, Volume and Issue: unknown

Published: March 2, 2025

Accurately assessing the adsorption and diffusion behaviors of H2, CH4, their mixtures are essential for estimating underground hydrogen storage (UHS). This understanding is critical safe efficient H2 in depleted shale gas reservoirs. Although kerogen has been extensively studied, adsorption-induced swelling remains unexplored UHS. In this study, we investigate mechanisms using Lagrangian Eulerian approaches analyze through molecular simulations. Our results reveal that presence cushion gases like which exhibit stronger than neglecting deformation can lead to an underestimation capacity by approximately 40%. Furthermore, increasing pressure makes behavior deviate from consistent trend observed with either or contracting depending on pore size. Simulations also predict self-diffusion coefficient porous 1 order magnitude higher CH4. These findings highlight importance incorporating flexibility into modeling UHS involving multiple species improve accuracy safety operations

Language: Английский

Citations

0
Geological controls on shale gas accumulation in a synclinal reservoir and implications for natural gas migration DOI
Yong Ma,

Zhiyuan Xin,

Junbei Song

et al.

Marine and Petroleum Geology, Journal Year: 2025, Volume and Issue: unknown, P. 107404 - 107404

Published: April 1, 2025

Language: Английский

Citations

0
Molecular Insights into Differential Deformation and Gas–Water Interaction of Shale Kerogen in Response to CO2 Injection DOI
Chu Zhang, Yanbin Yao,

Peng Feng

et al.

Energy & Fuels, Journal Year: 2025, Volume and Issue: unknown

Published: May 4, 2025

Language: Английский

Citations

0
Experimental and molecular simulation of carbon dioxide solubility in hexadecane at varying pressures and temperatures DOI Creative Commons
Xiuyan Liu,

Yahao Huang,

Saeed Babaei

et al.

Chemical Engineering Journal, Journal Year: 2024, Volume and Issue: unknown, P. 157721 - 157721

Published: Nov. 1, 2024

Language: Английский

Citations

3
From Rigidity to Flexibility: Understanding Ethane Adsorption and Diffusion in Shale Under Moist and Saline Conditions DOI
Saeed Babaei, Hasan Ghasemzadeh

Energy, Journal Year: 2024, Volume and Issue: unknown, P. 134235 - 134235

Published: Dec. 1, 2024

Language: Английский

Citations

3
A novel approach for predicting adsorbed and free gas content: Insights from adsorbed phase density and volume in supercritical conditions DOI

Tengfei Jia,

Songhang Zhang, Shuheng Tang

et al.

Chemical Engineering Journal, Journal Year: 2024, Volume and Issue: unknown, P. 159038 - 159038

Published: Dec. 1, 2024

Language: Английский

Citations

1
From Rigidity to Flexibility: Understanding Ethane Adsorption and Diffusion in Shale Under Moist and Saline Conditions DOI
Saeed Babaei, Hasan Ghasemzadeh

Published: Jan. 1, 2024

Language: Английский

Citations

0