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Adsorption and diffusion in zeolites: A computational study
Vlugt, T.J.H.
Publication date
2000
Link to publication
Citation for published version (APA):
Vlugt, T. J. H. (2000). Adsorption and diffusion in zeolites: A computational study.
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Publishedd work
Yamamoto, S., Coumans, W.J., and Vlugt, TJ.H. (1997). "Determining concentration
de-pendentt diffusivity in food materials", Proc. 7th Int. Congress on Engineering and Food (ICEF
7),7), Brighton, May 1997, editor Ronald Jowitt, part 1, A164-A167.
van de Ven-Lucassen, I.M.J.J., Vlugt, T.J.H., van der Zanden, A.J.J., and Kerkhof, P.J.A.M. (1998).. "Using molecular dynamics to obtain Maxwell-Stefan diffusion coefficients in liq-uidd systems", Mol Phys., 94,495-503.
Vlugt, TJ.H., Martin, M.G., Smit, B., Siepmann, J.I., and Krishna, R. (1998). "Improving thee efficiency of the CBMC algorithm", Mol Phys., 94,727-753.
Vlugt, T.J.H., Zhu, W., Kapteijn, E, Moulijn, J.A., Smit, B., and Krishna, R. (1998). "Ad-sorptionn of linear and branched alkanes in the zeolite silicalite-1", ƒ. Am. Chem. Soc., 120, 5599-5600. .
Du, Z., Vlugt, T.J.H., Smit, B., and Manos, G. (1998). "Molecular Simulation of Adsorption off Short Linear Alkanes in Silicalite; Single Components and Binary Mixtures", AICHE
Journal,Journal, 44,1756-1764.
Willemsen, S., Vlugt, T.J.H., Hoefsloot, H.C.J., and Smit, B. (1998). "Combining Dissipative Particlee Dynamics and Monte Carlo techniques", ƒ. Comp. Phys., 147,507-517.
Maris, T., Vlugt, T.J.H., and Smit, B. (1998). "Simulation of alkane adsorption in the alu-minophosohatee molecular sieve AlP04-5", J. Phys. Chem. B, 102, 7183-7189.
Krishna, R., Smit, B., and Vlugt, TJ.H. (1998). "Sorption-Induced Diffusion- Selective Sep-arationaration of Hydrocarbon Isomers using Silicalite", J. Phys. Chem. A, 102,7727-7730. Vlugt, T.J.H., Krishna, R., and Smit, B. (1999). "Molecular Simulations of Adsorption Isothermss for Linear and Branched Alkanes and their Mixtures in Silicalite", ƒ. Phys. Chem.
B,B, 103,1102-1118.
Krishna, R., Vlugt, TJ.H., and Smit, B. (1999). "Influence of isotherm inflection on diffusion inn Silicalite", Chem. Eng. Sci., 54,1751-1757.
Vlugt, TJ.H., Smit, B., and Krishna, R. (1999). "Adsorption of Linear and Branched Alka-ness in Ferrierite: A Computational Study", Proceedings of the 12th International Zeolite
Con-ference,ference, Treacy, M.M.J., Marcus, B.K., Bisher, M.E., and Higgins, J.B. (eds), Materials Research
Society,, Vol 1,325-332 Warrendale, PA (1999).
Maesen, Th.L.M., Schenk, M., Vlugt, TJ.H., de Jonge, J.P., and Smit, B. (1999). "The Shape Selectivityy of Paraffin Hydroconversion on TON-, M i l - and AEL-type Sieves", J. CataL, 188,403^412. .
120 0 Publishedd work
Consta, S., Vlugt, T.J.H., Wichers Hoeth, J., Smit, B., and Frenkel, D. (1999). "Recoü Growth Algorithmm for Chain Molecules with Continuous Potentials", Mol Phys., 97,1243-1254. Vlugt, T.J.H. (1999). "Efficiency of parallel CBMC simulations", Mol Sim., 23,63-78. van de Ven-Lucassen, I.M.J.J., Otten, A.M.V.J., Vlugt, T.J.H., and Kerkhof, P.J.A.M. (1999),
Molecularr dynamics simulation of the Maxwell-Stefan diffusion coefficients in Lennard-Joness liquid mixtures, Mol Sim., 23,43-54.
van de Ven-Lucassen, I.M.J.J., Vlugt, T.J.H., van der Zanden, A.J.J., and Kerkhof, PJ.A.M. (1999),, Molecular dynamics simulation of self-diffusion and Maxwell-Stefan diffusion co-efficientss in liquid mixtures of methanol and water, Mol. Sim., 23,79-94.
Vlugt, T.J.H., and Smit, B. (2000). "Advanced CBMC techniques", In: Proceedings of the
WorkshopWorkshop "Molecular Dynamics on Parallel Computers", 8-10 February 1999, Jiilich, Germany, Editors:Editors: R. Esser, P. Grassberger, ƒ. Grotendorst, M. Lewerenz, World Scientific, 2000.
