Molecular simulation of CO2–CH4 competitive adsorption and induced coal swelling

Zhang, Junfang; Liu, Keyu; Clennell, Michael B.; Dewhurst, David N.; Pervukhina, Marina

doi:10.1016/j.fuel.2015.07.092

Cited by 162 publications

(151 citation statements)

References 44 publications

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“…Swelling results in the narrowing and even closing of the macropores and fractures that are providing the permeability of the coal formation, complicating the ECBMR operation. Substantial amounts of work have been done in an attempt to develop models for adsorption-induced coal swelling in the last decade, 158,[190][191][192][193][194][195][196] yet it still remains a challenging problem. Moreover, there is a concern that adsorption-induced deformation may affect the extraction of shale gas in a way similar to ECBMR.…”

Section: Undesired Manifestations Of Adsorption-induced Deformationmentioning

confidence: 99%

Adsorption-induced deformation of nanoporous materials—A review

Gor

Huber

Bernstein

2017

Applied Physics Reviews

212

214

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When a solid surface accommodates guest molecules, they induce noticeable stresses to the surface and cause its strain. Nanoporous materials have high surface area and, therefore, are very sensitive to this effect called adsorption-induced deformation. In recent years, there has been significant progress in both experimental and theoretical studies of this phenomenon, driven by the development of new materials as well as advanced experimental and modeling techniques. Also, adsorption-induced deformation has been found to manifest in numerous natural and engineering processes, e.g., drying of concrete, water-actuated movement of non-living plant tissues, change of permeation of zeolite membranes, swelling of coal and shale, etc. In this review, we summarize the most recent experimental and theoretical findings on adsorption-induced deformation and present the state-of-the-art picture of thermodynamic and mechanical aspects of this phenomenon. We also reflect on the existing challenges related both to the fundamental understanding of this phenomenon and to selected applications, e.g., in sensing and actuation, and in natural gas recovery and geological CO2 sequestration.

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Section: Undesired Manifestations Of Adsorption-induced Deformationmentioning

confidence: 99%

Adsorption-induced deformation of nanoporous materials—A review

Gor

Huber

Bernstein

2017

Applied Physics Reviews

212

214

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“…A building block of 191 atoms, C100H82O5N2S2, for an intermediate rank coal is shown in Fig. 1 (Zhang et al 2014(Zhang et al , 2015. It was constructed using the Prodrg server (Schuttelkopf and van Aalten 2004).…”

Section: Simulation Setupmentioning

confidence: 99%

Molecular simulation studies of hydrocarbon and carbon dioxide adsorption on coal

et al. 2015

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Sorption isotherms of hydrocarbon and carbon dioxide (CO 2 ) provide crucial information for designing processes to sequester CO 2 and recover natural gas from unmineable coal beds. Methane (CH 4 ), ethane (C 2 H 6 ), and CO 2 adsorption isotherms on dry coal and the temperature effect on their maximum sorption capacity have been studied by performing combined Monte Carlo (MC) and molecular dynamics (MD) simulations at temperatures of 308 and 370 K (35 and 97°C) and at pressures up to 10 MPa. Simulation results demonstrate that absolute sorption (expressed as a mass basis) divided by bulk gas density has negligible temperature effect on CH 4 , C 2 H 6 , and CO 2 sorption on dry coal when pressure is over 6 MPa. CO 2 is more closely packed due to stronger interaction with coal and the stronger interaction between CO 2 molecules compared, respectively, with the interactions between hydrocarbons and coal and between hydrocarbons. The results of this work suggest that the ''a'' constant (proportional to T c 2 /P c ) in the Peng-Robinson equation of state is an important factor affecting the sorption behavior of hydrocarbons. CO 2 injection pressures of lower than 8 MPa may be desirable for CH 4 recovery and CO 2 sequestration. This study provides a quantitative understanding of the effects of temperature on coal sorption capacity for CH 4 , C 2 H 6 , and CO 2 from a microscopic perspective.

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“…Falk et al investigated the non-Darcy type alkanes transport in a kerogen nano-pore structure [11]. Zhang et al simulated methane adsorption in the natural pores of the coal formed by large organic molecules [36]. Collel et al studied the transport of a mixture of hydrocarbons through a kerogen membrane by non-equilibrium MD [8].…”

Section: Introductionmentioning

confidence: 99%