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

Modeling Structural Flexibility in 3D Carbon Models: A Hybrid MC/MD Approach to Adsorption-Induced Deformation DOI Creative Commons
Nicholas J. Corrente, Shivam Parashar,

Raleigh Gough

et al.

Carbon, Journal Year: 2025, Volume and Issue: unknown, P. 120160 - 120160

Published: Feb. 1, 2025

Language: Английский

Citations

2
Molecular dynamics of CH4 adsorption and diffusion characteristics through different geometric shale kerogen nanopores DOI
Jia Deng, Shaobo Guo, Jing Wan

et al.

Chemical Engineering Journal, Journal Year: 2024, Volume and Issue: unknown, P. 156784 - 156784

Published: Oct. 1, 2024

Language: Английский

Citations

7
Data-driven analysis and insights into sorption-induced kerogen deformation in shale DOI Creative Commons
Baixi Chen, Jian Wu, Yuyao Zhang

et al.

Gas Science and Engineering, Journal Year: 2025, Volume and Issue: unknown, P. 205579 - 205579

Published: Feb. 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
Phase behaviors of hydrocarbons in confined shale nanopores: Insights from molecular simulations DOI
Wenning Zhou,

Jiadan Zhu,

Juan Fang

et al.

Fuel, Journal Year: 2025, Volume and Issue: 392, P. 134965 - 134965

Published: March 5, 2025

Language: Английский

Citations

0
From slit pores to 3D frameworks: Advances in molecular modeling of adsorption in nanoporous carbons DOI Creative Commons
Nicholas J. Corrente, Alexander V. Neimark

Advances in Colloid and Interface Science, Journal Year: 2025, Volume and Issue: unknown, P. 103502 - 103502

Published: April 1, 2025

Language: Английский

Citations

0
Role of Adsorption-Induced Deformation on Gas Self-Diffusivity in a Flexible Microporous Coal Matrix DOI
Quanlin Yang, Junhua Xue, Haifei Lin

et al.

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

Published: April 22, 2025

Adsorption-induced deformation has long been underappreciated in gas transport studies of microporous coal, yet it strongly influences pore configurations and diffusive pathways. Here, a hybrid grand canonical Monte Carlo (GCMC)/molecular dynamics (MD) approach equilibrium MD (EMD) simulations are employed to investigate how matrix flexibility reshapes structures and, turn, impacts CH4 CO2 self-diffusion connected networks under various loadings. The results show that coal enhances adsorption, with exhibiting greater uptake volumetric strain than CH4. A universal linear relationship emerges among loading, free volume ratio, coefficients for both rigid flexible matrices. In matrices, this linearity features gentler slope, indicating reduced diffusion sensitivity diminishing By comparing geometrical effective tortuosity, is revealed adsorbing induces significant swelling complex local rearrangements at elevated loadings, pushing tortuosity far beyond rigid-matrix levels, whereas CH4─with weaker adsorption─drives smaller, more uniform structural adjustments only mildly increase tortuosity. These differences directly reflect changes path complexity, which turn governs behavior. Collectively, the findings clarify dynamic coupling between deformation, self-diffusivity offering critical guidance enhanced recovery sequestration strategies rely on accurate modeling deformable media.

Language: Английский

Citations

0
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
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