Journal ArticleDOI
Review of Molecular Simulation Method for Gas Adsorption/desorption and Diffusion in Shale Matrix
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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.Abstract:
Shale gas is becoming an increasingly promising alternative energy resource because of its high efficiency and environment-friendly characteristic. The amount of adsorbed gas on the shale matrix surfaces and dissolved gas in the shale matrix bulk is the dominant factor in the long-term productivity of shale reservoir. Although experimental measurements have been extensively carried out to investigate the gas adsorption and diffusion properties in the shale matrix, they cannot provide the detailed information on the microscopic transport mechanism of shale gas during the gas production process. Molecular simulation can accurately visualize the gas adsorption/desorption and diffusion processes in the shale matrix. In the present study, the recent research advances of molecular simulation on gas adsorption/desorption and diffusion in the shale matrix are reviewed. Firstly, the density functional theory (DFT) for shale gas molecule desorption/adsorption on the surface of the matrix crystal is illustrated. Then, the grand canonical Monte Carlo (GCMC) method predicting the amount of shale gas desorption/adsorption in the shale matrix crystal is introduced. Finally, molecular dynamics simulation (MD) for gas diffusion in the shale matrix is elucidated. Further developments of the molecular simulation method in shale gas production are also discussed.read more
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Modeling of multi-scale transport phenomena in shale gas production — A critical review
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Transport of Shale Gas in Microporous/Nanoporous Media: Molecular to Pore-Scale Simulations
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References
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Spectrum of pore types and networks in mudrocks and a descriptive classification for matrix-related mudrock pores
TL;DR: In this paper, a pore classification consisting of three major matrix-related pore types is presented that can be used to quantify matrix related pore and relate them to pore networks.
Journal ArticleDOI
Nanoscale Gas Flow in Shale Gas Sediments
TL;DR: In this paper, a combination of a nanopore network connected to a micrometre pore network is used to model the gas flow in shale gas sediments, which is consistent with the Knudsen diffusivity which supports the slip boundary condition at the nanopore surfaces.
Journal ArticleDOI
CO2 Capture and Separations Using MOFs: Computational and Experimental Studies
TL;DR: This Review focuses on research oriented toward elucidation of the various aspects that determine adsorption of CO2 in metal-organic frameworks and its separation from gas mixtures found in industrial processes.
Journal ArticleDOI
Realistic molecular model of kerogen's nanostructure
Colin Bousige,Camelia Matei Ghimbeu,Cathie Vix-Guterl,Andrew E. Pomerantz,Assiya Suleimenova,Gavin Vaughan,Gaston Garbarino,Mikhail Feygenson,Christoph Wildgruber,Franz-Josef Ulm,Roland J.-M. Pellenq,Roland J.-M. Pellenq,Roland J.-M. Pellenq,Benoit Coasne,Benoit Coasne +14 more
TL;DR: A panel of realistic molecular models of mature and immature kerogens are proposed that provide a detailed picture of kerogen's nanostructure without considering the presence of clays and other minerals in shales and show that they predict essential features amenable to experimental validation.
Journal ArticleDOI
Molecular momentum transport at fluid-solid interfaces in MEMS/NEMS: a review.
TL;DR: This review offers an overview of the major achievements, including experiments, theories and molecular dynamics simulations, in the field with particular emphasis on the effects on microfluidics and nanofluidics in nanoscience and nanotechnology.