Molecular Simulation of Adsorption in Microporous Materials

Article English OPEN
Yiannourakou , M.; Ungerer , P.; Leblanc , B.; Rozanska , X.; Saxe , P.; Vidal-Gilbert , S.; Gouth , F.; Montel , F.;
(2013)

The development of industrial software, the decreasing cost of computing time, and the availability of well-tested forcefields make molecular simulation increasingly attractive for chemical engineers. We present here several applications of Mon... View more
  • References (82)
    82 references, page 1 of 9

    1 Ruthven D.M. (1984) Principles of adsorption and adsorption processes, Wiley, New York.

    2 Schettler P.D., Parmely C.R. (1989) SPE Reserv. Eng. J. 1, 283-287.

    3 Pollastro R.M., Jarvie D.M., Hill R.J., Adams C.W. (2007) AAPG Bull. 91, 4, 405-437.

    4 Nicholson D., Parsonage N.G. (1982) Computer simulation and the statistical mechanics of adsorption, Academic Press, New York, USA.

    5 Plimpton S. (1995) J. Comput. Phys. 117, 1-19.

    6 Sun H., Mumby S.J., Maple J.R., Hagler A.T. (1994) J. Am. Chem. Soc. 116, 2978.

    7 Rigby D. (2010) Materials Design Inc., PCFF+. Refined PCFF forcefield parameters for aromatic and aliphatic compounds.

    8 Jorgensen W.L., Maxwell D.S., Tirado-Rives J. (1996) J. Am. Chem. Soc. 118, 11225.

    9 Wick C.D., Stubbs J.M., Rai N., Siepmann J.I. (2005) J. Phys. Chem. B 109, 40, 18974-18982.

    10 Wick C.D., Martin M.G., Siepmann J.I. (2000) J. Phys. Chem B 104, 8008.

  • Metrics
Share - Bookmark