Abstract
This chapter presents an overview of different computational methods and their application to various fields of zeolite chemistry. We will discuss static lattice methods based on interatomic potentials to predict zeolite structures and topologies, Monte Carlo simulations for the investigation of adsorption phenomena, molecular dynamics technique to model diffusion processes in micropores and electronic structure calculations to study chemical reactivity of zeolitic materials. Various methodologies will be illustrated by the state of the art examples from recent literature.
Keywords
- Density Functional Theory
- Monte Carlo
- Density Functional Theory Calculation
- Local Density Approximation
- Quantum Chemical Method
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.
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References
Catlow CRA, Price GD (1990) Nature 347:243
Catlow CRA, Bell RG, Gale JD (1994) J Mater Chem 4:781
Watson G, Tschaufeser P, Wall A, Jackson RA, Parker SC (1997) In: Catlow CRA (ed) Computer Modelling in Inorganic Crystallography, Academic Press, San Diego, Boston Chapter 3
Catlow CRA, Bell RG, Slater B (2004) In: Catlow CRA, van Santen RA, Smith B (eds) Computer Modelling of Microporous Materials, Elsevier, Amsterdam, Chapter 1
Dick BG, Overhauser AW (1958) Phys Rev 112:90
van Beest BWH, Kramer GJ, van Santen RA (1990) Phys Rev Lett 60:1955
Sanders MJ, Leslie M, Catlow CRA (1984) J Chem Soc Chem Commun 1271
Purton J, Jones R, Catlow CRA, Leslie M (1993) Phys Chem Miner 19:392
Hill JR, Sauer J (1994) J Phys Chem 98:1238
Petrovic I, Navrotsky A, Davis ME, Zones SI (1993) Chem Mater 5:1805
Piccione PM, Laberty C, Yang SY, Camblor MA, Navrotsky A, Davis ME (2000) J Phys Chem 104:10001
Henson NJ, Cheetham AK, Gale JD (1994) Chem Mater 6:1647
Ruiz-Salvador AR, Lewis DW, Rubayo-Soneira J, Rodriguez-Fuentes G, Sierra LR, Catlow CRA (1998) J Phys Chem B 102:8417
Cannon YM, Catlow CRA, Jackson RA, Owens SL (1998) Micropor Mesopor Mater 24:153
Sastre G, Fornes V, Corma A (2002) J Phys Chem B 106:701
Lewis DW, Carr S, Sankar G, Catlow CRA (1995) J Phys Chem 99:2377
Stach H, Lohse U, Thamm H, Schirmer W (1986) Zeolites 6:74
Ruthven DM (2000) Ind Eng Chem Res 39:2127
Metropolis N, Rosenbluth AW, Rosenbluth MN, Teller AH, Teller E (1953) J Chem Phys 21:1081
Frenkel D, Smit B (1996) Understanding molecular simulation: from algorithms to applications. Academic Press, San Diego
van Kampen NG (1980) Stochastic processes in physics and chemistry. North Holland, Amsterdam
Smit B (1995) Mol Phys 85:153
Smit B (1995) J Phys Chem 99:5597
Smit B, Krishna R (2003) Chem Eng Sci 58:557
Fuchs AH, Cheetham AK (2001) J Phys Chem B 105:7375
Maurin G, Llewellyn PL, Bell RG (2005) J Phys Chem B 109:16084
Vlugt TJH, Zhu W, Kapteijn F, Moulijn JA, Smit B, Krishna R (1998) J Am Chem Soc 120:5599
Vlugt TJH, Martin MG, Smit B (1999) J Phys Chem B 103:1102
Du ZM, Manos G, Vlugt TJH, Smit B (1998) AIChE J 44:1756
Macedonia MD, Maginn EJ (1999) Fluid Phase Equilib 158:19
Clark LA, Snurr RQ (1999) Chem Phys Lett 308:155
Lewis DW, Freeman CM, Catlow CRA (1995) J Phys Chem 99:11194
Crank J (1975) The mathematics of diffusion. Clarendon Press, Oxford
Auerbach SM (2000) Int Rev Phys Chem 19:155
Demontis P, Suffrinti GB, Alberti A, Quartieri S, Fois ES, Gamba A (1986) Gazz Chim Ital 116:459
Krishna R, Baur R (2003) Sep Purif Technol 33:213
Keil FJ, Krishna R, Coppens MO (2000) Rev Chem Eng 16:71
Demontis P, Suffritty GB (1997) Chem Rev 97:2845
Auerbach SM, Jousse F, Vercauteren DP (2004) In: Catlow CRA, van Santen RA, Smith B (eds) Computer modelling of microporous materials. Elsevier, Amsterdam, Chapter 3
Snurr RQ, Bell AT, Theodorou DN (1994) J Phys Chem 98:11948
Forester TR, Smith W (1997) J Chem Soc Faraday Trans 93:3249
Snurr RQ, Bell AT, Theodorou DN (1994) J Phys Chem 98:5111
Tunca C, Ford DM (1999) J Chem Phys 111:2751
Paschek D, Krishna R (2000) Phys Chem Chem Phys 2:2389
Krishna R, van Baten JM (2005) Chem Eng Technol 28:160
Jensen F (1999) Introduction to computational chemistry. Wiley, New York
Levine IN (1983) Quantum chemistry. Allyn and Bacon, Boston
Leach AR (1996) Molecular modeling: principles and applications. Pearson Education, Harlow
Foresman JB (1996) Frish A: exploring chemistry with electronic structure, 2nd edn. Pittsburg, PA Gaussian
Parr RG, Yang W (1989) Density functional theory of atoms in molecules. Oxford University Press, New York
Young DC (2001) Computational chemistry: a practical guide for applying techniques to real-world problems. Wiley, New York
Born B, Oppenheimer JR (1927) Ann Phys 79:361
Feyereisen M, Fitzgerald G, Komornicki A (1993) Chem Phys Lett 208:359
Hohenberg P, Kohn W (1964) Phys Rev 136:B864
Kohn W, Sham L (1965) Phys Rev 140:A1133
Perdew JP (1986) Phys Rev B 33:8822
Becke AD (1988) Phys Rev A 38:3098
Perdew JP, Chevary JA, Vosko SH, Jackson KA, Pederson MR, Singh DJ, Fiolhais C (1992) Phys Rev B 46:6671
Perdew JP, Burke K, Ernzerhof M (1996) Phys Rev Lett 77:3865
Becke AD (1993) J Chem Phys 98:5648
Adamo C, Barone V (1998) J Chem Phys 108:664
Adamo C, Barone V (1999) J Chem Phys 110:6158
Johnson ER, DiLabio GA (2006) Chem Phys Lett 419:333
Zhao Y, Truhlar DG (2005) J Chem Theory Comput 1:415
Benco L, Demuth T, Hafner J, Hutschka F (2001) Micropor Mesopor Mater 42:1
Campana L, Selloni A, Weber J, Goursot A (1995) J Phys Chem 99:16351
Spuhler P, Holthausen MC, Nachtigallová D, Nachtigall P, Sauer J (2002) Chem Eur J 8:2099
Nachtigall P, Nachtigallová D, Sauer J (2000) J Phys Chem B 104:1738
Nachtigallová D, Nachtigall P, Sierka M, Sauer J (1999) Phys Chem Chem Phys 1:2019
Nachtigallová D, Nachtigall P, Sauer J (2001) Phys Chem Chem Phys 3:1552
Grybos R, Hafner J, Benco L, Toulhoat H (2007) J Phys Chem C 111:6454
Bucko T, Benco L, Hafner J, Toulhoat H (2005) J Phys Chem B 109:20361
Johnson BG, Gonzales CA, Gill PMW, Pople JA (1994) Chem Phys Lett 221:100
Lesthaeghe D, van Speybroeck V, Marin GB, Waroquier M (2006) Angew Chem Int Ed 45:1714
Pidko EA, van Santen RA (2007) J Phys Chem C 111:2643
Pidko EA, Kazansky VB, Hensen EJM, van Santen RA (2006) J Catal 240:73
Pidko EA, Hensen EJM, van Santen RA (2007) J Phys Chem C 111:13068
Heyden A, Peters B, Bell AT, Keil FJ (2005) J Phys Chem B 109:1857
Hansen N, Heyden A, Bell AT, Keil FJ (2007) J Phys Chem C 111:2092
Hansen N, Heyden A, Bell AT, Keil FJ (2007) J Catal 248:213
Rozanska X, Saintigny X, van Santen RA, Hutschka F (2001) J Catal 202:141
Rozanska X, van Santen RA, Hutschka F, Hafner J (2001) J Am Chem Soc 123:7655
Vos AM, Rozanska X, Schoonheydt RA, van Santen RA, Hutschka F, Hafner J (2001) J Am Chem Soc 123:2799
Joshi YV, Thomson KT (2005) J Catal 230:440
Hättig C, Hellweg A, Köhn A (2006) Phys Chem Chem Phys 8:1159
Schütz M, Hetzer G, Werner HJ (1999) J Chem Phys 111:5691
Lee MS, Maslen PE, Head-Gordon M (2000) J Chem Phys 112:3592
Tuma C, Sauer J (2006) Phys Chem Chem Phys 8:3955
Pidko EA, Xu J, Mojet BL, Lefferts L, Subbotina IR, Kazansky VB, van Santen RA (2006) J Phys Chem B 110:22618
Garrone E, Bulánek R, Frolich K, Otero Areán C, Rodrígues Delgado M, Turnes Palomino G, Nachtigallová D, Nachtigall P (2006) J Phys Chem B 110:22542
Kazansky VB, Pidko EA (2005) J Phys Chem B 109:2103
Kazansky VB, Serykh AI, Pidko EA (2004) J Catal 225:369
Zhidomirov GM, Shubin AA, Kazansky VB, van Santen RA (2005) Theor Chem Acc 114:90
Zhidomirov GM, Shubin AA, Kazansky VB, van Santen RA (2004) Int J Quant Chem 100:489
Zheng A, Chen L, Yang J, Tue Y, Ye C, Lu X, Deng F (2005) Chem Commun 2474
Frenking G, Fröhlich N (2000) Chem Rev 100:717
Solans-Monfort X, Branchadell V, Sodupe M, Zicovich-Wilson CM, Gribov E, Spoto G, Busco C, Ugliengo P (2004) J Phys Chem B 108:8278
Pidko E, Kazansky V (2005) Phys Chem Chem Phys 7:1939
te Velde G, Bickelhaupt FM, Baerends EJ, Fonseca Guerra C, van Gisbergen SJA, Snijders JG, Ziegler T (2001) J Comput Chem 22:931
Reed AA, Curtiss LA, Weinhold F (1988) Chem Rev 88:899
Bader RFW (1990) Atoms in molecules a quantum theory. Clareondon Press, Oxford
Matta C, Boyd RJ (eds) (2007) The quantum theory of atoms in molecules. Wiley, Weinheim
Kemner E, de Schepper IM, Kearley GJ (2001) Chem Commun 2466
Pidko EA, van Santen RA (2006) Chem Phys Chem 7:1657
Espinosa E, Molins E, Lecomte C (1998) Chem Phys Lett 285:170
Trinh TT, Jansen APJ, van Santen RA (2006) J Phys Chem B 110:23099
Mora-Fonz MJ, Catlow CRA, Lewis DW (2007) J Phys Chem C 111:18155
Baldridge K, Klamt A (1997) J Chem Phys 106:6622
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Pidko, E.A., van Santen, R.A. (2009). Computational Approach in Zeolite Science. In: Chester, A.W., Derouane, E.G. (eds) Zeolite Characterization and Catalysis. Springer, Dordrecht. https://doi.org/10.1007/978-1-4020-9678-5_6
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