Journal ArticleDOI
Molecular insight into the micro-behaviors of CH4 and CO2 in montmorillonite slit-nanopores
TLDR
In this paper, the authors used the Grand Canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulation methods to investigate the adsorption and diffusion properties of CH4 and CO2 in montmorillonite slit-nanopor...Abstract:
The Grand Canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulation methods were used to investigate the adsorption and diffusion properties of CH4 and CO2 in montmorillonite slit-nanopor...read more
Citations
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Journal ArticleDOI
Modeling of multi-scale transport phenomena in shale gas production — A critical review
TL;DR: In this paper, a review of the shale gas transport process during shale gas production is presented, and the corresponding multi-scale simulation models that describe the gas multiscale transport mechanisms and accurately predict the amount of shale production are explained.
Journal ArticleDOI
Review of Molecular Simulation Method for Gas Adsorption/desorption and Diffusion in Shale Matrix
TL;DR: In this article, a review of the recent advances of molecular simulation on gas adsorption/desorption and diffusion in the shale matrix is reviewed and further developments of the molecular simulation method in shale gas production are also discussed.
Journal ArticleDOI
Molecular insight into competitive adsorption of methane and carbon dioxide in montmorillonite: Effect of clay structure and water content
TL;DR: In this paper, the effects and corresponding mechanisms of clay pore size, structure heterogeneity and water content on CO2/CH4 adsorption capacity, contribution of selectivity and isosteric heat were discussed in detail.
Journal ArticleDOI
Review of application of molecular dynamics simulations in geological sequestration of carbon dioxide
TL;DR: In this paper, a comprehensive overview of various CO2 sequestration schemes (caprock, unmineable coal beds, depleted oil/gas reservoirs and gas hydrate deposits) is presented.
Journal ArticleDOI
Adsorption Mechanism of CO2/CH4 in Kaolinite Clay: Insight from Molecular Simulation
TL;DR: In this paper, the authors investigate the mechanism of competitive adsorption of CO2/CH4 in kaolinite clay and find that pore size and pressure have great effects on the gas adsoreption mechanism in kaolininite.
References
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Journal ArticleDOI
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
TL;DR: In this article, the Universal force field (UFF) is described, where the force field parameters are estimated using general rules based only on the element, its hybridization, and its connectivity.
Book
Understanding Molecular Simulation: From Algorithms to Applications
Daan Frenkel,Berend Smit +1 more
TL;DR: In this paper, the physics behind molecular simulation for materials science is explained, and the implementation of simulation methods is illustrated in pseudocodes and their practical use in the case studies used in the text.
Journal ArticleDOI
Impact of shale gas development on regional water quality
TL;DR: Improved understanding of the fate and transport of contaminants of concern and increased long-term monitoring and data dissemination will help effectively manage water-quality risks associated with unconventional gas industry today and in the future.
Journal ArticleDOI
A Critical Review of the Risks to Water Resources from Unconventional Shale Gas Development and Hydraulic Fracturing in the United States
Avner Vengosh,Robert B. Jackson,Robert B. Jackson,Nathaniel R. Warner,Thomas H. Darrah,Andrew J. Kondash +5 more
TL;DR: Analysis of published data reveals evidence for stray gas contamination, surface water impacts in areas of intensive shale gas development, and the accumulation of radium isotopes in some disposal and spill sites.
Journal ArticleDOI
Carbon capture, storage and utilisation technologies: A critical analysis and comparison of their life cycle environmental impacts
TL;DR: In this article, the authors present a comprehensive comparison of environmental impacts of carbon capture and storage (CCS) and carbon capture-and-utilization (CCU) technologies.
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