Conference Proceedings

P25. K. T. Leperi, R. Q. Snurr, F. You, “Optimization of pressure/vacuum swing adsorption with variable dehydration levels for post-combustion carbon capture,” in 12th International Symposium on Process Systems Engineering and 25th European Symposium on Computer Aided Process Engineering, edited by K.V. Gernaey, J.K. Huusom, and R. Gani, Elsevier, 2015; pp. 2447-2458.

P24. K. Leperi, H. Gao, R.Q. Snurr, F. You, Modeling and optimization of a two-stage MOF-based pressure/vacuum swing adsorption process coupled with material selection, Chem. Eng. Trans. 39, 277-282 (2014).

P23. D.C. Ford, D. Dubbeldam, R.Q. Snurr, “The effect of framework flexibility on diffusion of small molecules in the metal-organic framework IRMOF-1,” in Diffusion Fundamentals III, edited by C. Chmelik, N. Kanellopoulos, J. Kärger, D. Theodorou, Leipziger Universitätsverlag, Leipzig, 2009; pp. 459-466.

P22. G.A. Emberger, Y.-S. Bae, S.T. Nguyen, J.T. Hupp, L.J. Broadbelt, R.Q. Snurr, “Post-synthesis modification of a metal-organic framework with silver ions,” in Characterisation of Porous Solids VIII: Proceedings of the 8th International Conference on Characterisation of Porous Solids, edited by S. Kaskel, P. Llewellyn, F. Rodriquez-Reinoso, N.A. Seaton, Royal Society of Chemistry, Cambridge, 2009; pp. 126-133.

P21. S.-H. Cho, T. Gadzikwa, G.A. Emberger, R.Q. Snurr, S.T. Nguyen, J.T. Hupp, “Synthesis of [bis(pyridine)salen]ZnII-based coordination polymers and their applications in enantioselective separation,” PMSE Preprints 97, 95-96 (2007).

P20. M.C. Curet-Arana, L.J. Broadbelt, R.Q. Snurr, “Epoxidation of styrene with porphyrin catalysts encapsulated in molecular square cavities,” Preprints – Am. Chem. Soc., Div. Pet. Chem. 52, 219-220 (2007).

P19. T. Düren, R.Q. Snurr, “Using molecular simulation to characterise metal-organic frameworks and judge their performance as adsorbents,” in 7th International Symposium on the Characterisation of Porous Solids COPS VII, edited by P.L. Llewellyn, F. Rodriquez, J. Rouperol, N. Seaton, Stud. Surf. Sci. Catal., 160, 161-168 (2007).

P18. A. Martini, R. Cantrell, Q. Wang, R.Q. Snurr, “Modeling the pressure-density relationship in thin flims at apserity contacts in mixed lubrication,” in Proceedings of the World Tribology Congress III – 2005; ASME, Washington, D.C., 2005; pp. 933-934.

P17. Q. Zhao, S. Chempath, R.Q. Snurr, “Determining binary diffusion coefficients for mixtures in zeolites from PFG NMR, MD simulation, and theory,” in Diffusion Fundamentals, edited by J. Karger, F. Grinberg, P. Heitjans, Leipziger Universitatsverlag, Leipzig, 2005; pp. 182-183.

P16. T. Düren, L. Sarkisov, R.Q. Snurr, “Molecular modeling of advanced materials for adsorption and membrane separations,” in Proceedings of the 3rd International Conference on Computational Modeling and Simulation of Materials, Part A, edited by P. Vincenzini, A. Lami, F. Zerbetto, 2005; pp. 519-530.

P15. S. Chempath, R.Q. Snurr, J.F.M. Denayer, G.V. Baron, “Molecular siting in the liquid-phase adsorption of alkane and aromatic mixtures in MFI zeolites: an experimental and molecular modeling study,” in Proceedings of the 14th International Zeolite Conference, edited by E. van Steen, L. Callanan, M. Claeys, Document Transformation Technologies, Irene, South Africa, 2004; pp. 1983-1990.

P14. J.J. Low, J.D. Sherman, L.S. Cheng, R.L. Patton, A. Gupta, R.Q. Snurr, “Modeling the separation of air on zeolites,” in Fundamentals of Adsorption 7, edited by K. Kaneko, H. Kanoh, Y. Hanzawa, IK International, Chiba-City, Japan, 2002; pp. 716-723.

P13. L.A. Clark, R.Q. Snurr, “Transition-state shape-selectivity insights from a Fukui function overlap method,” in Zeolites and Mesoporous Materials at the Dawn of the 21st Century, edited by A. Galarneau, F. Di Renzo, F. Fajula, J. Vedrine, Stud. Surf. Sci. Catal. 135, paper15p19 (2001).

P12. M.J. Sanborn, A. Gupta, L.A. Clark, R.Q. Snurr, “Molecular modeling of multicomponent diffusion in zeolites and zeolite membranes,” Zeolites and Mesoporous Materials at the Dawn of the 21st Century, edited by A. Galarneau, F. Di Renzo, F. Fajula, J. Vedrine, Stud. Surf. Sci. Catal. 135, paper16o05 (2001).

P11. S.A. McMillan, L.J. Broadbelt, R.Q. Snurr, “Structure and spectra of cobalt-exchanged ferrierite from computational chemistry,” in First International Conference on Foundations of Molecular Modeling and Simulation, edited by P.T. Cummings, P.R. Westmoreland, B. Carnahan, AIChE Symp. Series 325, 304-308 (2001).

P10. R.Q. Snurr, A. Gupta, M.J. Sanborn, “Molecular modeling of multicomponent diffusion in zeolites ,”
in First International Conference on Foundations of Molecular Modeling and Simulation, edited by P.T. Cummings, P.R. Westmoreland, B. Carnahan, AIChE Symp. Series 325, 309-312 (2001).

P9. B.A. Williams, W. Ji, J.T. Miller, R.Q. Snurr, H.H. Kung, “Evidence for different reaction mechanisms as the cause of the enhanced hydrocarbon cracking activity of steamed Y zeolites,” Stud. Surf. Sci. Catal. 130C, 2453-2458 (2000).

P8. L.A. Clark, G.T. Ye, A. Gupta, L.L. Hall, R.Q. Snurr, “Molecular dynamics of alkanes in faujasite zeolites,”
in Dynamics in Small Confining Systems IV,” edited by J.M. Drake, G.S. Grest, J. Klafter, R. Kopelman, MRS Symp. Proc.
Series 543, 145-150 (1999).

P7. B.A. Williams, S.M. Babitz, J.T. Miller, R.Q. Snurr, H.H. Kung, “An explanation for the enhanced hydrocarbon cracking activity of steamed zeolites,” in Proceedings of the 12th International Zeolite Conference, edited by M.M.J. Treacy, B.K. Marcus, M.E. Bisher, J.B. Higgins, Materials Research Society, Warrendale, 1999; pp. 465-472.

P6. L.A. Clark, A. Gupta, R.Q. Snurr, “Molecular segregation effects on adsorption in zeolites,” in Proceedings of the 12th International Zeolite Conference,” edited by M.M.J. Treacy, B.K. Marcus, M.E. Bisher, J.B. Higgins, Materials Research Society, Warrendale, 1999; pp. 251-256.

P5. E.J. Maginn, R.Q. Snurr, A.T. Bell, D.N. Theodorou, “Simulation of hydrocarbon diffusion in zeolites,” in Progress in Zeolite and Microporous Materials, edited by H. Chon, S.K. Ihms, Y.S. Uh, Stud. Surf. Sci. Catal. 105, 1851-1858 (1997).

P4. J. Karger, S. Ernst, D. Freude, T. Mildner, H.B. Schwarz, R.Q. Snurr, J. Weitkamp, “Catalytic reactions in zeolites studied by in situe PFG NMR and MAS NMR techniques,” in Proceedings of the DGMK-Conference “Catalysis on Solid Acids and Bases,” edited by J. Weitkamp and B. Lucke, DGMK-Tagungsbericht 9601, 1996; pp. 87-94.

P3. H. Ernst, S. Ernst, J. Karger, T. Roeser, H.B. Schwarz, R.Q. Snurr, J. Weitkamp, “NMR evidence on the role of diffusion in zeolite catalysis,” in Catalysis by Microporous Materials, edited by H.K. Beyer, H.G. Karge, I. Kiricsi, J.B. Nagy, Stud. Surf. Sci. Catal. 94, 748-755 (1995).

P2. R.Q. Snurr, A.T. Bell, D.N. Theodorou, “Investigation of the dynamics of benzene in silicalite using transition-state theory,” in Zeolite Science 1994: Recent Progress and Discussions, edited by H.G. Karge, J. Weitkamp, Stud. Surf. Sci. Catal. 98, 240-241 (1995).

P1. R.Q. Snurr, A.T. Bell, D.N. Theodorou, “Molecular simulations of low occupancy adsorption of aromatics in silicalite,” in Proceedings from the Ninth International Zeolite Conference, Montreal 1992, edited by R. von Ballmoos, J.B. Higgins, M.M.J. Treacy, Butterworth-Heinemann, Boston, 1993; Vol. II pp. 71-78.