Bekeshov, DiasAshimov, SultanWang, YanweiWang, Lei2022-09-122022-09-122022-08Bekeshov, D. Ashimov, S. Wang, Y. Wang, L. (2022). Adsorption and displacement of methane in graphene-based microstructures: insight from molecular simulations. National Laboratory Astanahttp://nur.nu.edu.kz/handle/123456789/6666Shale gas and coalbed methane are alternative energy sources that partly or even mainly consist of methane stored in an adsorbed state in pores of organic-rich rock and coal seams. This study employed a combination of Grand Canonical Monte Carlo (GCMC) and Molecular Dynamics (MD) simulations to investigate the mechanisms of gas adsorption and displacement of methane in coal microstructures, which were modeled as slit pores with the slit walls modelled by graphene layers.enAttribution-NonCommercial-ShareAlike 3.0 United StatesType of access: EmbargomethaneShale gasAbstract