Molecular Simulation of Adsorption in Microporous Materials | Oil & Gas Science and Technology

IFP Energies nouvelles International Conference: MAPI 2012: Multiscale Approaches for Process Innovation

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Numéro		Oil Gas Sci. Technol. – Rev. IFP Energies nouvelles Volume 68, Numéro 6, November-December 2013 IFP Energies nouvelles International Conference: MAPI 2012: Multiscale Approaches for Process Innovation


Page(s)		977 - 994
DOI		https://doi.org/10.2516/ogst/2013134
Publié en ligne		27 novembre 2013

Ruthven D.M. (1984) Principles of adsorption and adsorption processes, Wiley, New York. [Google Scholar]
Schettler P.D., Parmely C.R. (1989) SPE Reserv. Eng. J. 1, 283-287. [Google Scholar]
Pollastro R.M., Jarvie D.M., Hill R.J., Adams C.W. (2007) AAPG Bull. 91, 4, 405-437. [Google Scholar]
Nicholson D., Parsonage N.G. (1982) Computer simulation and the statistical mechanics of adsorption, Academic Press, New York, USA. [Google Scholar]
Plimpton S. (1995) J. Comput. Phys. 117, 1-19. [Google Scholar]
Sun H., Mumby S.J., Maple J.R., Hagler A.T. (1994) J. Am. Chem. Soc. 116, 2978. [CrossRef] [Google Scholar]
Rigby D. (2010) Materials Design Inc., PCFF+. Refined PCFF forcefield parameters for aromatic and aliphatic compounds. [Google Scholar]
Jorgensen W.L., Maxwell D.S., Tirado-Rives J. (1996) J. Am. Chem. Soc. 118, 11225. [Google Scholar]
Wick C.D., Stubbs J.M., Rai N., Siepmann J.I. (2005) J. Phys. Chem. B 109, 40, 18974-18982. [CrossRef] [PubMed] [Google Scholar]
Wick C.D., Martin M.G., Siepmann J.I. (2000) J. Phys. Chem B 104, 8008. [Google Scholar]
Stubbs J.M., Potoff J.J., Siepmann J.I. (2004) J. Phys. Chem. B 108, 17596-17605. [CrossRef] [Google Scholar]
Stubbs J.M., Chen B., Potoff J.J., Siepmann I.J. (2001) Fluid Phase Equilib. 183-184, 301-309. [CrossRef] [Google Scholar]
Martin M.G., Siepmann J.I. (1998) J. Phys. Chem. B 102, 2569. [CrossRef] [Google Scholar]
Toxvaerd S. (1997) J. Chem. Phys. 107, 5197. [Google Scholar]
Toxvaerd S. (1990) J. Chem. Phys. 93, 4290. [Google Scholar]
Ahunbay M.G., Perez-Pellitero J., Contreras-Camacho R.O., Teuler J.M., Ungerer P., Mackie A.D., Lachet V. (2005) J. Phys. Chem. B 109, 2970-2976. [CrossRef] [PubMed] [Google Scholar]
Bourasseau E., Haboudou M., Boutin A., Fuchs A.H., Ungerer P. (2003) J. Chem. Phys. 118, 3020-3034. [CrossRef] [Google Scholar]
Bourasseau E., Ungerer P., Boutin A. (2002) J. Phys. Chem. B 106, 5483-5491. [CrossRef] [Google Scholar]
Bourasseau E., Ungerer P., Boutin A., Fuchs A.H. (2002) Molec. Simul. 28, 317-336. [Google Scholar]
Contreras-Camacho O., Ungerer P., Boutin A., Mackie A. D. (2004) J. Phys. Chem. B 108, 14109-14114. [CrossRef] [Google Scholar]
Delhommelle J., Tschirwitz C., Ungerer P., Granucci G., Millié P., Pattou D., Fuchs A.H. (2000) J. Phys. Chem. B 104, 4745-4753. [CrossRef] [Google Scholar]
Perez-Pellitero J., Bourasseau E., Demachy I., Ridard J., Ungerer P., Mackie A. (2008) J. Phys. Chem. B 112, 32, 9853-9863. [CrossRef] [PubMed] [Google Scholar]
Perez-Pellitero J., Ungerer P., Mackie A.D. (2007) J. Phys. Chem. B 111, 17, 4460-4466. [Google Scholar]
Ungerer P., Beauvais C., Delhommelle J., Boutin A., Rousseau B., Fuchs A.H. (2000) J. Chem. Phys. 112, 5499-5510. [Google Scholar]
Buttefey S., Boutin A., Fuchs A.H. (2002) Molec. Simul. 28, 1049. [CrossRef] [Google Scholar]
Beauvais C., Guerrault X., Coudert F.-X., Boutin A., Fuchs A.H. (2004) J. Phys. Chem. B 108, 399-404. [CrossRef] [Google Scholar]
Smit B. (1995) Mol. Phys. 85, 153. [CrossRef] [MathSciNet] [Google Scholar]
de Pablo J.J., Laso M., Suter U.W. (1992) J. Chem. Phys. 96, 6157. [CrossRef] [Google Scholar]
Maginn E.J., Bell A.T., Theodorou D.N. (1995) J. Phys. Chem. 99, 2057. [CrossRef] [Google Scholar]
Dodd L.R., Boone T.D., Theodorou D.N. (1993) Molec. Phys. 78, 961-996. [Google Scholar]
Allen M.P., Tildesley D.J. (1987) Computer simulation of liquids, Oxford Science Publications, Oxford. [Google Scholar]
Frenkel D., Smit B. (1996) Understanding Molecular Simulation, Academic Press, San Diego. [Google Scholar]
Macedonia M.D., Maginn E.J. (1999) Molec. Phys. 96, 1375-1390. [Google Scholar]
Errington J.R., Panagiotopoulos A.Z. (1999) J. Chem. Phys. 111, 9731. [CrossRef] [Google Scholar]
Uytterhoven L., Dompas D., Mortier W.J. (1992) J. Chem. Soc. Faraday Trans. 88, 2753-2760. [CrossRef] [Google Scholar]
Mortier W.J., Ghosh S.K., Shankar S. (1986) J. Am. Chem. Soc. 108, 4315-4320. [CrossRef] [Google Scholar]
Rozanska X., Ungerer P., Leblanc B., Yiannourakou M. (2013) Oil Gas Sci. Technol. — Rev. IFP Energies nouvelles, 68 (2) 299-307. [CrossRef] [EDP Sciences] [Google Scholar]
Cracknell R.F., Nicholson D., Parsonage N.G. (1990) Molec. Phys. 71, 931. [Google Scholar]
Widom B. (1963) J. Chem. Phys. 39, 2808-2812. [Google Scholar]
Ungerer P., Tavitian B., Boutin A. (2005) Applications of molecular simulation in the oil and gas industry - Monte- Carlo methods, Editions Technip, Paris. [Google Scholar]
Burgess C.G.V., Everett D., Nuttall D. (1989) Pure Appl. Chem. 61, 11, 1845-1852. [Google Scholar]
Ravikovitch P.I., Neimark A.V. (2001) Colloids Surfaces, A. Physicochem. Eng. Aspects 187-188, 11-21. [CrossRef] [Google Scholar]
Neimark A.V., Ravikovitch P.I., Vishnyakov A. (2002) Phys. Rev. E 65, 3, 031505. [CrossRef] [Google Scholar]
Puibasset J. (2009) Langmuir 25, 903-911. [CrossRef] [PubMed] [Google Scholar]
Jeffroy M., Boutin A., Fuchs A.H. (2011) J. Phys Chem. B 115, 15059-15066. [CrossRef] [PubMed] [Google Scholar]
Watanabe T., Manz T.A., Sholl D.S. (2011) J. Phys. Chem. C 115, 4824-4836. [CrossRef] [Google Scholar]
Wender A., Barreau A., Lefebvre C., DiLella A., Boutin A., Ungerer P., Fuchs A.H. (2006) Adsorp. Sci. Technol. 24, 8, 713. [CrossRef] [Google Scholar]
Pérez-Pellitero J., Amrouche H., Siperstein Flor R., Pirngruber G., Nieto-Draghi C., Chaplais G., Simon-Masseron A., Bazer-Bachi D., Peralta D., Bats N. (2010) Chem. Eur. J. 16, 1560-1571. [CrossRef] [Google Scholar]
Jaramillo E., Auerbach S.M. (1999) J. Phys. Chem. B 103, 9589-9594. [CrossRef] [Google Scholar]
Buttefey S., Boutin A., Mellot-Draznieks C., Fuchs A. (2001) J. Phys. Chem. B 105, 9569-9575. [CrossRef] [Google Scholar]
Du Z., Vlugt T.J.H., Smit B., Manos G. (1998) AIChE J. 44, 1756-1764. [CrossRef] [Google Scholar]
Pascual P., Pernot P., Ungerer P., Tavitian B., Boutin A. (2003) Phys. Chem. Chem. Phys. 5, 3684. [CrossRef] [Google Scholar]
Leroy F., Rousseau B. (2004) Molec. Simul. 30, 9, 617-620. [CrossRef] [Google Scholar]
Sun M.S., Talu O., Shah D.B. (1996) J. Phys. Chem. 100, 17276. [CrossRef] [Google Scholar]
Sun M.S., Shah D.B., Xu H.H., Talu O. (1998) J. Phys. Chem. B 102, 1466. [CrossRef] [Google Scholar]
Abdul-Rehman H.B., Hasanain N.A., Loughlin K.F. (1990) Ind. Eng. Chem. Res. 29, 1525-1535. [CrossRef] [Google Scholar]
Yu M., Hunter J.T., Falconer J.L., Noble R.D. (2006) Micropor. Mesopor. Mater. 96, 376-385. [CrossRef] [Google Scholar]
Weber G., Benoit F., Bellat J.-P., Paulin C., Mougin P., Thomas M. (2008) Microporous and Mesoporous Materials, 109, 184-192. [CrossRef] [Google Scholar]
Kelemen S.R., Afeworki M., Gorbaty M.L., Sansone M., Kwiatek P.J., Walters C.C., Freund H., Siskin M., Bence A.E., Curry D.J., Solum M., Pugmire R.J., Vandenbroucke M., Leblond M., Behar F. (2007) Energy & Fuels 21, 3, 1548-1561. [Google Scholar]
Oberlin A., Boulmier J.L., Villey M. (1980) in Kerogen, Insoluble Organic Matter from Sedimentary Rocks, Durand B.E. (ed), Editions Technip, Paris, pp. 191-241. [Google Scholar]
Okiongbo K.S., Aplin A.C., Larter S.R. (2005) Energy & Fuels 19, 6, 2495-2499. [CrossRef] [Google Scholar]
Van Krevelen D.W. (1993) Coal - Typology - Physics - Chemistry — Constitution, 2nd ed, Elsevier. [Google Scholar]
Zhang L., Greenfield M. (2007) Energy & Fuels 21, 1102-1111. [CrossRef] [Google Scholar]
Sondergeld C.H., Newsham K.E., Comisky J.T., Rice M.C., Rai C.S. (2010) Petrophysical Considerations in Evaluating and Producing Shale Gas Resources, in SPE Unconventional Gas Conference, Pittsburgh, Pennsylvania, 23-25 Feb, SPE paper 131768. [Google Scholar]
Sircar S. (2001) AIChE J. 47, 1169. [CrossRef] [Google Scholar]
Krooss B.M., Van Bergen F., Gensterblum Y., Siemons N., Pagnier H.J.M., David P. (2002) Mt. J. Coal Geol. 51, 2, 69-92. [Google Scholar]
Gensterblum Y., Van Hemert P., Billemont P., Busch A., Charrière D., Lia D., Krooss B.M., de Weireld G., Prinz D., Wolf K.-H.A.A. (2009) Carbon 47, 2958-2969. [CrossRef] [Google Scholar]
Gensterblum Y., Van Hemert P., Billemont P., Battistutta E., Busch A., Krooss B.M., De Weireld G., Wolf K.-H.A. A. (2010) Mt. J. Coal Geol. 84, 115-124. [CrossRef] [Google Scholar]
Busch A., Gensterblum Y., Krooss B.M., Siemons N. (2006) Mt. J. Coal Geol. 66, 53-68. [CrossRef] [Google Scholar]
Gasparik M., Ghanizadeh A., Gensterblum Y., Krooss B., Littke R. (2012) presented at the 3rd EAGE Shale workshop - Shale Physics and Shale Chemistry, Barcelona, Spain, 25 Jan, (unpublished). [Google Scholar]
Gasparik M., Ghanizadeh A., Bertier P., Gensterblum Y., Bouw S., Krooss B.M. (2012) Energy Fuels 26, 8, 4995-5004. [CrossRef] [Google Scholar]
Vandamme M., Brochard L., Lecampion B., Coussy O. (2010) J. Mech. Phys. Solids 58, 10, 1489-1505. [CrossRef] [Google Scholar]
Desbiens N., Demachy I., Fuchs A.H., Kirsch-Rodeschini H., Soulard M., Patarin J. (2005) Angewandte Chemie 117, 5444-5447. [CrossRef] [Google Scholar]
Billemont P., Coasne B., De Weireld G. (2010) Langmuir 27, 3, 1015-1024. [Google Scholar]
Tissot B.P., Welte D.H. (1984) Petroleum Formation and Occurrence, Springer, Berlin. [Google Scholar]
Faure F., Rousseau B., Lachet V., Ungerer P. (2007) Fluid Phase Equilib. 261, 1-2, 168-175. [CrossRef] [Google Scholar]
Escobedo F.A., de Pablo J.J. (1999) J. Chem. Phys. 110, 1290. [CrossRef] [Google Scholar]
Rotenberg B., Marry V., Dufrêche J.-F., Malikova N., Giffaut E., Turq P. (2007) Comptes Rendus Chimie 10, 10-11, 1108-1116. [CrossRef] [Google Scholar]
Malikova N., Cadéne A., Marry V., Dubois E., Turq P., Zanotti J.-M., Longeville S. (2005) Chem. Phys. 317, 226-235. [CrossRef] [Google Scholar]
Pellenq R.J.-M., Kushima A., Shahsavari R., Van Vliet K.J., Buehler M.J., Yip S., Ulm F.J. (2009) Proceedings of the National Academy of Sciences 106 38, 16102-16107. [Google Scholar]
Coudert F.-X., Mellot-Draznieks C., Fuchs A.H., Boutin A. (2009) J. Am. Chem. Soc. Commun. 131, 3442-3443. [CrossRef] [Google Scholar]
Coudert F.-X., Boutin A., Jeffroy M., Mellot-Draznieks C., Fuchs A.H. (2011) Chem. Phys. Chem. 12, 2, 247-258. [CrossRef] [Google Scholar]

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