Page 358 - Fundamentals of Gas Shale Reservoirs

338 MOLECULAR SIMULATION OF GAS ADSORPTION IN MINERALS AND COAL

Ambrose RJ, Hartman RC, Diaz‐Campos M, Akkutlu IY, Energy Information Administration (EIA). Technically recoverable
Sondergeld CH. Shale gas‐in‐place calculations part I: new shale oil and shale gas resources: an assessment of 137 shale
pore‐scale considerations. SPE J 2012;17:219–229. formations in 41 countries outside the United States. Washington,
Aukett PN, Quirke N, Riddiford S, Tennison SR. Methane adsorp­ DC; June 2013.
tion on microporous carbons—a comparison of experiment, Fitzgerald JE, Pan Z, Sudibandriyo M, Robinson RL, Gasem
theory, and simulation. Carbon 1992;30:913–924. KAM, Reeves S. Adsorption of methane, nitrogen, carbon
Bae JS, Bhatia SK. High‐pressure adsorption of methane and dioxide and their mixtures on wet Tiffany coal. Fuel 2005;84:
carbon dioxide on coal. Energy Fuels 2006;20:2599–2607. 2351–2363.
Beerdsen E, Dubbeldam D, Smit B, Vlugt TJH, Calero S. Simulating Frenkel D, Smit B. Understanding Molecular Simulation: From
the effect of nonframework cations on the adsorption of alkanes Algorithms to Applications. Boston: Academic Press; 1996.
in MFI‐type zeolites. J Phys Chem B 2003;107:12088–12095. p 572.
Berendsen HJC, Postma JPM, Vangunsteren WF, Dinola A, Haak García‐Perez E, Dubbeldam D, Maesen TLM, Calero S. Influence
JR. Molecular‐dynamics with coupling to an external bath. J of cation Na/Ca ratio on adsorption in LTA 5A: a systematic
Chem Phys 1984;81:3684–3690. molecular simulation study of alkane chain length. J Phys Chem
Brochard L, Vandamme M, Pelenq RJM, Fen‐Chong T. Adsorption‐ B 2006;110:23968–23976.
induced deformation of microporous materials: coal swelling Gensterblum Y, Busch A, Krooss BM. Molecular concept and
induced by CO2–CH4 competitive adsorption. Langmuir experimental evidence of competitive adsorption of H2O, CO2
2012;28:2659–2670. and CH4 on organic material. Fuel 2014;115:581–588.
Busch A, Gensterblum Y, Krooss BM. Methane and CO2 sorption and Ghoufi A, Gaberova L, Rouquerol J, Vincent D, Llewellyn PL,
desorption measurements on dry Argonne premium coals: pure Maurin G. Adsorption of CO2, CH4 and their binary mixture in
components and mixtures. Int J Coal Geol 2003;55:205–224. Faujasite NaY: a combination of molecular simulations with
Calero S, Dubbeldam D, Krishna R, Smit B, Vlugt TJ, Denayer JF, gravimetry–manometry and microcalorimetry measurements.
Martens JA, Maesen TL. J Am Chem Soc 2004;126(36): Microporous Mesoporous Mater 2009;119:117–128.
11377–11386. Granato MA, Vlugt TJH, Rodrigues AE. Molecular simulation of
Chang FRC, Skipper NT, Sposito G. Monte Carlo and molecular propane−propylene binary adsorption equilibrium in zeolite
dynamics simulations of electrical double‐layer structure 4A. Ind Eng Chem Res 2007;46:321–328.
in potassium−montmorillonite hydrates. Langmuir 1998;14: Hamon L, Llewellyn PL, Devic T, Ghoufi A, Clet G, Guillerm V,
1201–1207. Pirngruber GD, Maurin G, Serre C, Driver G, van Beek W,
Curtis ME, Sondergeld CH, Ambrose RJ, Rai CS. Microstructural Jolimaitre E, Vimont A, Daturi M, Ferey G. Co‐adsorption and
investigation of gas shales in two and three dimensions using separation of CO2−CH4 mixtures in the highly flexible
nanometer‐scale resolution imaging. AAPG Bull 2012;96: MIL‐53(Cr) MOF. J Am Chem Soc 2009;131:17490–17499.
665–677. Harris JG, Yung KH. Carbon dioxide’s liquid‐vapor coexistence
Day S, Fry R, Sakurovs R. Swelling of Australian coals in super­ curve and critical properties as predicted by a simple molecular
critical CO . Int J Coal Geol 2008;74:41–52. model. J Phys Chem 1995;99:12021–12024.
2
Demontis P, Suffritti GB, Fois ES, Quartieri S. Molecular dynamics Haydel JJ, Kobayash R. Adsorption equilibria in methane‐
studies on zeolites. 6. Temperature dependence of diffusion of propane‐silica gel system at high pressures. Ind Eng Chem
methane in silicalite. J Phys Chem 1992;96:1482–1490. Fundam 1967;6:546–554.
Dubbeldam D, Smit B. Computer simulation of incommensurate Hu HX, Li XC, Fang ZM, Wei N, Li QS. Small‐molecule gas sorp­
diffusion in zeolites: understanding window effects. J Phys tion and diffusion in coal: molecular simulation. Energy
Chem B 2003;107:12138–12152. 2010;35:2939–2944.
Dubbeldam D, Calero S, Vlugt TJH, Krishna R, Maesen TLM, Jorgensen WL, Madura JD, Swenson CJ. Optimized intermolecular
Beerdsen E, Smit B. Force field parametrization through fitting potential functions for liquid hydrocarbons. J Am Chem Soc
on inflection points in isotherms. Phys Rev Lett 2004a;93: 1984;106:6638–6646.
88302–88306. Li M, Gu AZ, Lu XS, Wang RS. Determination of the adsorbate
Dubbeldam D, Calero S, Vlugt TJH, Krishna R, Maesen TLM, density from supercritical gas adsorption equilibrium data.
Smit B. United atom force field for alkanes in nanoporous Carbon 2003;41:585–588.
materials. J Phys Chem B 2004b;108:12301–12313. Lindahl E, Hess B, van der Spoel D. GROMACS 3.0: a package for
Dubbeldam D, Calero S, Ellis D, Snurr R. RASPA, 1.0: Molecular molecular simulation and trajectory analysis. J Mol Model
Software Package for Adsorption and Diffusion in Nanoporous 2001;7:306–317.
Materials. Evanston: Northwestern University; 2008. Loucks RG, Ruppel SC. Mississippian Barnett Shale: lithofacies
Dubinin MM. The potential theory of adsorption of gases and and depositional setting of a deep‐water shale‐gas succession in
vapors for adsorbents with energetically nonuniform surfaces. the Fort Worth Basin, Texas. AAPG Bull 2007;91:579–601.
Chem Rev 1960;60:235–241. Loucks RG, Reed RM, Ruppel SC, Hammes U. Spectrum of pore
Duffy DM, Moon C, Rodger PM. Computer‐assisted design of oil types and networks in mudrocks and a descriptive classification
additives: hydrate and wax inhibitors. Mol Phys 2004;102: for matrix‐related mudrock pores. AAPG Bull 2012;96:
203–210. 1071–1098.