A fractal Langmuir adsorption equation on coal: Principle, methodology and implication

Chemical Engineering Journal, Journal Year: 2024, Volume and Issue: 488, P. 150869 - 150869

Published: March 31, 2024

Language: Английский

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Molecular simulation on CO2 adsorption heterogeneity in montmorillonite nanopores with different surface charges in presence of water

Chemical Engineering Journal, Journal Year: 2024, Volume and Issue: 482, P. 148958 - 148958

Published: Jan. 23, 2024

Understanding the CO2 adsorption mechanism in clay nanopores is crucial for enhancing carbon capture and storage shale reservoirs. Nonetheless, impact of surface charge on heterogeneity its subsequent effects capacity within are not fully understood. By employing molecular dynamics simulations grand canonical Monte Carlo techniques, we examine charge, pressure, nanopore water capacity, density distribution, free energy profile montmorillonite (Mt) nanopore. Utilizing entropy as an innovative metric heterogeneity, shed light how isomorphous substitution, which results a non-uniform distribution negative charges Mt layers, triggers heterogeneous Our findings highlight unique correlation between capacity. The maximum strongly associated with dry governed by wet nanopores. We find that greater system aligns increased CO2, consequently resulting enhanced overall

Language: Английский

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Wetting Behavior of Kerogen Surfaces: Insights from Molecular Dynamics

Langmuir, Journal Year: 2024, Volume and Issue: 40(11), P. 5715 - 5724

Published: March 7, 2024

In this study, the wettability of a kerogen surface, key component shale reservoirs, is investigated by using molecular dynamics simulations. Specifically, we examined impact droplet size and morphology as well surface roughness on water contact angles. The findings highlighted that angle dependency intensifies with increased rigidity surface. Conversely, becomes more flexible rougher, it gains hydrophilicity. higher hydrophilicity stems from ability molecules to penetrate corrugations form hydrogen bonds heteroatoms, particularly oxygen. Notably, hovers between 65 75°, thereby crossing transition an underoil hydrophilic hydrophobic state. Consequently, minor alterations in nanostructure can dramatically alter wetting preference oil. This insight paramount significance for refining strategies managing fluid interactions reservoirs such geological carbon storage or oil extraction.

Language: Английский

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Microscopic mechanism of CO2 huff-n-puff promoting shale oil mobilization in nanopores

Fuel, Journal Year: 2024, Volume and Issue: 371, P. 131841 - 131841

Published: May 15, 2024

Language: Английский

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Helium expansion revisited: Effects of accessible volume on excess adsorption in kerogen matrices

Chemical Engineering Journal, Journal Year: 2024, Volume and Issue: 493, P. 152690 - 152690

Published: May 31, 2024

Enhancing our understanding of the excess adsorption capacity in shale gas reservoirs is paramount for accurately predicting production capabilities and refining extraction processes. A significant factor this calculation accessible volume, which can only be measured indirectly using helium as a proxy. In study, hybrid grand canonical Monte Carlo/molecular dynamics (GCMC/MD) simulations were employed to scrutinize volume quantify capacities various gases kerogen matrices, characterized by diverse micropore distributions at 363.15 K (90 °C) pressures up 50 MPa. We evaluated multiple approaches determine simulations, emphasizing importance selecting probe size that reflects actual adsorbate. The simulation outcomes reveal volumes derived from expansion method, mimicking traditional experimental techniques, tend overestimated around two. This finding challenges reliability such measurements suggests need their recalibration based on computer models. Furthermore, when compared with theoretical isotherm models, more advanced Supercritical Dubinin-Radushkevich Brunauer-Emmett-Teller models demonstrated better accuracy absolute values conventional Langmuir model. However, neither model predicted quantities, indicating room improvement. Finally, underscore CO2 other gases, highlighting its promising role facilitating enhanced recovery geological sequestration within formations.

Language: Английский

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Two-way coupling dynamics of CH4 adsorption and coal matrix deformation: Insights from hybrid GCMC/MD simulations

Chemical Engineering Journal, Journal Year: 2024, Volume and Issue: 498, P. 155321 - 155321

Published: Aug. 30, 2024

Language: Английский

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Molecular simulation of the potential effects of oxygen functionalities on the adsorption and diffusion of methane in kerogen

Fuel, Journal Year: 2025, Volume and Issue: 386, P. 134245 - 134245

Published: Jan. 4, 2025

Language: Английский

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Comprehensive insights into molecular simulation-driven advances in functional materials for pollutant mitigation

Coordination Chemistry Reviews, Journal Year: 2025, Volume and Issue: 534, P. 216580 - 216580

Published: March 8, 2025

Language: Английский

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Effect of nano-surface on water flow in methane hydrate montmorillonite reservoir: a molecular dynamics study

Geoenergy Science and Engineering, Journal Year: 2025, Volume and Issue: unknown, P. 213826 - 213826

Published: March 1, 2025

Language: Английский

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Re-cognition of adsorption phase density and adsorption phase volume: Insights from methane adsorption behavior

Chemical Engineering Journal, Journal Year: 2024, Volume and Issue: 486, P. 150296 - 150296

Published: March 11, 2024

Language: Английский

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