{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,10]],"date-time":"2025-10-10T01:03:48Z","timestamp":1760058228401,"version":"build-2065373602"},"reference-count":31,"publisher":"MDPI AG","issue":"3","license":[{"start":{"date-parts":[[2025,3,20]],"date-time":"2025-03-20T00:00:00Z","timestamp":1742428800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001809","name":"Natural Science Foundation of China","doi-asserted-by":"publisher","award":["52376079","LZ24E060002"],"award-info":[{"award-number":["52376079","LZ24E060002"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004731","name":"Zhejiang Provincial Natural Science Foundation of China","doi-asserted-by":"publisher","award":["52376079","LZ24E060002"],"award-info":[{"award-number":["52376079","LZ24E060002"]}],"id":[{"id":"10.13039\/501100004731","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Computation"],"abstract":"<jats:p>Gas adsorption in nanoscale pores is one of the key theoretical bases for shale gas development. However, the influence mechanisms of gas adsorption capacity and the second adsorption layer in nanoscale pores are very complex, and are difficult to directly observe by using traditional experimental methods. Therefore, multilayer graphene is used to model the nanopores in a shale reservoir, and the molecular dynamics method is carried out to study the adsorption dynamics of methane molecules. The results show that the adsorption density of methane molecules is inversely proportional to the temperature and pore size, and it positively correlates to the graphene layer number and pressure. The smaller adsorption region will reach the adsorption equilibrium state earlier, and the adsorption layer thickness is smaller. When the pore size is larger than 1.7 nm, the single-layer adsorption becomes double-layer adsorption of methane molecules. The peak of the second adsorption layer depends on the pressure and temperature, while the position of the second adsorption layer depends on the pore size. The present work is useful for understanding the dynamics mechanism of gas molecules in a nanoscale confined space, and may provide a theoretical basis for the development of unconventional natural gas.<\/jats:p>","DOI":"10.3390\/computation13030079","type":"journal-article","created":{"date-parts":[[2025,3,20]],"date-time":"2025-03-20T09:17:39Z","timestamp":1742462259000},"page":"79","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["A Molecular Dynamics Simulation on the Methane Adsorption in Nanopores of Shale"],"prefix":"10.3390","volume":"13","author":[{"given":"Qiuye","family":"Yuan","sequence":"first","affiliation":[{"name":"College of Science, China Jiliang University, Hangzhou 310018, China"}]},{"given":"Jinghua","family":"Yang","sequence":"additional","affiliation":[{"name":"College of Science, China Jiliang University, Hangzhou 310018, China"}]},{"given":"Shuxia","family":"Qiu","sequence":"additional","affiliation":[{"name":"College of Science, China Jiliang University, Hangzhou 310018, China"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4349-5627","authenticated-orcid":false,"given":"Peng","family":"Xu","sequence":"additional","affiliation":[{"name":"College of Science, China Jiliang University, Hangzhou 310018, China"},{"name":"College of Energy Environment and Safety Engineering & College of Carbon Metrology, China Jiliang University, Hangzhou 310018, China"}]}],"member":"1968","published-online":{"date-parts":[[2025,3,20]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"101921","DOI":"10.1016\/j.gsf.2024.101921","article-title":"Evaluation of gas content in organic-rich shale: A review of the history, current status, and future directions","volume":"15","author":"Nie","year":"2024","journal-title":"Geosci. Front."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"100067","DOI":"10.1016\/j.enrev.2023.100067","article-title":"Recent techniques on analyses and characterizations of shale gas and oil reservoir","volume":"3","author":"Wang","year":"2024","journal-title":"Energy Rev."},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"523","DOI":"10.1306\/06190606018","article-title":"Barnett Shale gas production, Fort Worth Basin: Issues and discussion","volume":"91","author":"Bowker","year":"2007","journal-title":"AAPG Bull."},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"7043","DOI":"10.1021\/acs.energyfuels.9b01024","article-title":"Modeling of high-pressure methane adsorption on wet shales","volume":"33","author":"Ren","year":"2019","journal-title":"Energy Fuels"},{"key":"ref_5","doi-asserted-by":"crossref","first-page":"848","DOI":"10.2110\/jsr.2009.092","article-title":"Morphology, genesis, and distribution of nanometer-scale pores in siliceous mudstones of the Mississippian Barnett Shale","volume":"79","author":"Loucks","year":"2009","journal-title":"J. Sediment. Res."},{"doi-asserted-by":"crossref","unstructured":"He, X., Zhang, K., Jiang, S., Jiang, Z., Wang, X., Jiang, W., Li, J., Wu, Y., Gao, Z., and Tang, T. (2025). Influencing factors and quantitative prediction of gas content of deep marine shale in Luzhou block. Sci. Rep., 15.","key":"ref_6","DOI":"10.1038\/s41598-025-86095-8"},{"key":"ref_7","doi-asserted-by":"crossref","first-page":"2377","DOI":"10.1007\/s11053-021-09817-5","article-title":"Gas adsorption characterization of pore structure of organic-rich shale: Insights into contribution of organic matter to shale pore network","volume":"30","author":"Wang","year":"2021","journal-title":"Nat. Resour. Res."},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"414","DOI":"10.1080\/08927022.2014.968850","article-title":"Molecular simulation of shale gas adsorption and diffusion in inorganic nanopores","volume":"41","author":"Sharma","year":"2015","journal-title":"Mol. Simul."},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"114575","DOI":"10.1016\/j.apenergy.2020.114575","article-title":"Modeling of multi-scale transport phenomena in shale gas production\u2014A critical review","volume":"262","author":"Wang","year":"2020","journal-title":"Appl. Energy"},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"2520","DOI":"10.1021\/acs.energyfuels.2c03620","article-title":"Review of shale gas transport prediction: Basic theory, numerical simulation, application of AI methods, and perspectives","volume":"37","author":"Jiang","year":"2023","journal-title":"Energy Fuels"},{"key":"ref_11","doi-asserted-by":"crossref","first-page":"150742","DOI":"10.1016\/j.cej.2024.150742","article-title":"Gas sorption in shale media by molecular simulation: Advances, challenges and perspectives","volume":"25","author":"Huang","year":"2024","journal-title":"Chem. Eng. J."},{"key":"ref_12","doi-asserted-by":"crossref","first-page":"132696","DOI":"10.1016\/j.fuel.2024.132696","article-title":"GCMC-MD prediction of adsorption and diffusion behavior of shale gas in nanopores","volume":"377","author":"Shao","year":"2024","journal-title":"Fuel"},{"key":"ref_13","doi-asserted-by":"crossref","first-page":"111391","DOI":"10.1016\/j.rser.2021.111391","article-title":"Molecular simulation of gas adsorption in shale nanopores: A critical review","volume":"149","author":"Wang","year":"2021","journal-title":"Renew. Sustain. Energy Rev."},{"key":"ref_14","doi-asserted-by":"crossref","first-page":"110884","DOI":"10.1016\/j.petrol.2022.110884","article-title":"Molecular dynamics simulations of shale gas transport in rough nanopores","volume":"217","author":"Zhao","year":"2022","journal-title":"J. Pet. Sci. Eng."},{"doi-asserted-by":"crossref","unstructured":"Ambrose, R.J., Hartman, R.C., Diaz-Campos, M., Akkutlu, I.Y., and Sondergeld, C.H. (2010, January 19\u201321). New pore-scale considerations for shale gas in place calculations. Proceedings of the SPE Unconventional Resources Conference\/Gas Technology Symposium, Calgary, AB, Canada.","key":"ref_15","DOI":"10.2523\/131772-MS"},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"130294","DOI":"10.1016\/j.fuel.2023.130294","article-title":"Molecular simulation of methane\/ethane mixture adsorption behavior in shale nanopore systems with micropores and mesopores","volume":"358","author":"Li","year":"2024","journal-title":"Fuel"},{"key":"ref_17","doi-asserted-by":"crossref","first-page":"948","DOI":"10.1021\/acs.energyfuels.3c03567","article-title":"Modeling methane adsorption distance using carbon nanotubes and bituminous coal pore models","volume":"38","author":"Zha","year":"2024","journal-title":"Energy Fuels"},{"key":"ref_18","doi-asserted-by":"crossref","first-page":"410416","DOI":"10.1016\/j.jngse.2017.11.026","article-title":"Monte Carlo simulations of methane adsorption on kaolinite as a function of pore size","volume":"49","author":"Zhang","year":"2018","journal-title":"J. Nat. Gas Sci. Eng."},{"key":"ref_19","doi-asserted-by":"crossref","first-page":"114364","DOI":"10.1016\/j.molliq.2020.114364","article-title":"Adsorption and absorption of supercritical methane within shale kerogen slit","volume":"320","author":"Guo","year":"2020","journal-title":"J. Mol. Liq."},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"5639","DOI":"10.1021\/la050126f","article-title":"Grand canonical Monte Carlo simulation study of methane adsorption at an open graphite surface and in slitlike carbon pores at 273 K","volume":"21","author":"Kowalczyk","year":"2005","journal-title":"Langmuir"},{"key":"ref_21","doi-asserted-by":"crossref","first-page":"159","DOI":"10.1016\/j.fuel.2017.09.060","article-title":"Molecular simulation of adsorption behaviors of methane, carbon dioxide and their mixtures on kerogen: Effect of kerogen maturity and moisture content","volume":"211","author":"Huang","year":"2018","journal-title":"Fuel"},{"key":"ref_22","first-page":"692","article-title":"A molecular dynamics simulation of methane adsorption in graphite slit-pores","volume":"30","author":"Liu","year":"2013","journal-title":"Chin. J. Comput. Phys."},{"key":"ref_23","doi-asserted-by":"crossref","first-page":"13652","DOI":"10.1021\/acs.jpcc.5b02436","article-title":"Molecular dynamics simulations about adsorption and displacement of methane in carbon nanochannels","volume":"119","author":"Wu","year":"2015","journal-title":"J. Phys. Chem. C"},{"key":"ref_24","doi-asserted-by":"crossref","first-page":"17737","DOI":"10.1021\/jp5047003","article-title":"Atomic mechanisms and equation of state of methane adsorption in carbon nanopores","volume":"118","author":"Zhu","year":"2014","journal-title":"J. Phys. Chem. C"},{"key":"ref_25","doi-asserted-by":"crossref","first-page":"130884","DOI":"10.1016\/j.fuel.2024.130884","article-title":"Theoretical analysis and numerical simulation of methane adsorption behavior on rough surfaces featuring fractal property","volume":"362","author":"Yang","year":"2024","journal-title":"Fuel"},{"key":"ref_26","doi-asserted-by":"crossref","first-page":"99","DOI":"10.1016\/j.commatsci.2017.03.010","article-title":"Using graphene to simplify the adsorption of methane on shale in MD simulations","volume":"133","author":"Lin","year":"2017","journal-title":"Comput. Mater. Sci."},{"key":"ref_27","doi-asserted-by":"crossref","first-page":"6061","DOI":"10.1021\/j100378a079","article-title":"Adsorption in carbon micropores at supercritical temperatures","volume":"94","author":"Tan","year":"1990","journal-title":"J. Phys. Chem."},{"key":"ref_28","doi-asserted-by":"crossref","first-page":"108171","DOI":"10.1016\/j.cpc.2021.108171","article-title":"LAMMPS-a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales","volume":"271","author":"Thompson","year":"2022","journal-title":"Comput. Phys. Commun."},{"key":"ref_29","doi-asserted-by":"crossref","first-page":"101735","DOI":"10.1016\/j.gsf.2023.101735","article-title":"Review of deep learning algorithms in molecular simulations and perspective applications on petroleum engineering","volume":"15","author":"Liu","year":"2024","journal-title":"Geosci. Front."},{"key":"ref_30","doi-asserted-by":"crossref","first-page":"4490","DOI":"10.1039\/c2ra01095j","article-title":"Equilibria and kinetics of natural gas adsorption on multi-walled carbon nanotube material","volume":"2","author":"Delavar","year":"2012","journal-title":"RSC Adv."},{"key":"ref_31","doi-asserted-by":"crossref","first-page":"3802","DOI":"10.1021\/ac300526v","article-title":"NIST Gravimetrically prepared atmospheric level methane in dry air standards suite","volume":"84","author":"Rhoderick","year":"2012","journal-title":"Anal. Chem."}],"container-title":["Computation"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/2079-3197\/13\/3\/79\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,9]],"date-time":"2025-10-09T16:56:54Z","timestamp":1760029014000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/2079-3197\/13\/3\/79"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,3,20]]},"references-count":31,"journal-issue":{"issue":"3","published-online":{"date-parts":[[2025,3]]}},"alternative-id":["computation13030079"],"URL":"https:\/\/doi.org\/10.3390\/computation13030079","relation":{},"ISSN":["2079-3197"],"issn-type":[{"type":"electronic","value":"2079-3197"}],"subject":[],"published":{"date-parts":[[2025,3,20]]}}}