literatu rverzeichn is - springer978-3-642-60224-5/1.pdf · literatu rverzeichn is 1 einleitung und...

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Literatu rverzeichn is 1 Einleitung und Obersicht [1.1] Frank-Kamenetskii DA (1959) Stoff- und Wiirmeiibertragung in der chemischen Kinetik. Springer, Heidelberg [1.2] Satterfield CN (1970) Mass Transfer in Heterogeneous Catalysis. MIT Press, Cambridge, Massachusetts [1.3] Aris R (1975) The Mathematical Theory of DiffuSion and Reaction in Permeable Catalysts. Clarendon Press, Oxford (2 Vols.) [1.4] Boltzmann L (1981) Vorlesungen uber Gastheorie. (Nachdruck) Friedrich Vieweg, Braunschweig [1.5] Jiittner F (1909) Z. Phys. Chern. 65:595 [1.6] Warburg 0 (1923) Biochern. Zeit. 142:317 [1.7] Damkohler G (1937) in: Eucken A, Jacob M (Hrsg.) Der Chemieingenieur. Akadernische Verlagsgesellschaft, Leipzig, Bd. lIllI, S. 359 [1.8] Zeldowitsch YB (1939) Acta Phys.-Chim. 10:583 [1.9] Thiele EW (1939) Ind. Eng. Chern. 31:916 [1.10] Wicke E, Kallenbach R (1941) Kolloid. Zeitschr. 97:135 [1.11] Wicke E, Brotz W (1949) Chernie-Ing.-Techn. 21:219 [1.12] Wicke E, Hedden K (1953) Z. Elektrochern. 57:636 [1.13] Beusch H, Fieguth P, Wicke E (1972) Chernie-Ing.-Tech. 44:445 [1.14] Weisz PB, Hicks JS (1962) Chern. Eng. Sci. 17:265 [1.15] Mason EA, Malinauskas AP (1983) Gas Transport in Porous Media: The Dusty- Gas Model. Elsevier, Amsterdam 2 Theoretische Grundlagen [2.1] Maxwell JC (1860) Phil. Mag. 20:21 [2.2] Deriagin BV, Bakanov SP (1957) Dokl. Akad. Nauk SSSR 115:267 [2.3] Deriagin BV, Bakanov SP (1957) Zh. tekh. Fiz. 27:2056 [2.4] Evans III RB, Watson GM, Mason EA (1961) J. Chern. Phys. 35:2076 [2.5] Evans III RB, Watson GM, Mason EA (1962) J. Chern. Phys. 36:1894 [2.6] Mason EA, Evans III RB, Watson GM (1963) J. Chern. Phys. 38:1808 [2.7] Mason EA, Malinauskas AP (1964) J. Chern. Phys. 41:3815 [2.8] Mason EA, Malinauskas AP (1967) J. Chern. Phys. 46:3199 [2.9] Chapman S, Cowling TG (1970) The Mathematical Theory of Non-Uniform Gases. Cambridge University Press, Cambridge (3rd Ed.) [2.10] Grad H (1949) Commun. Pure and Appl. Math. 2:331 [2.11] Zhdanov V, Kagan Y, Sozykin A (1962) Soviet Physics JETP 15:596 [2.12] Reif F, (1976) Physikalische Statistik und Physik der Wiirme. Walter de Gruyter, Berlin [2.13] Boltzmann L (1981) Vorlesungen uber Gastheorie. FriedT. Vieweg & Sohn, Braunschweig (erweiterter Nachdruck einer bei Ambrosius Barth (Leipzig) in den Jahren 1896-98 erschienenen Ausgabe) [2.14] Cunningham RE, Williams RJJ (1980) Diffusion in Gases and Porous Media. Plenum Pess, New York

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Page 1: Literatu rverzeichn is - Springer978-3-642-60224-5/1.pdf · Literatu rverzeichn is 1 Einleitung und Obersicht [1.1] Frank-Kamenetskii DA (1959) Stoff- und Wiirmeiibertragung in der

Literatu rverzeichn is

1 Einleitung und Obersicht

[1.1] Frank-Kamenetskii DA (1959) Stoff- und Wiirmeiibertragung in der chemischen Kinetik. Springer, Heidelberg

[1.2] Satterfield CN (1970) Mass Transfer in Heterogeneous Catalysis. MIT Press, Cambridge, Massachusetts

[1.3] Aris R (1975) The Mathematical Theory of DiffuSion and Reaction in Permeable Catalysts. Clarendon Press, Oxford (2 Vols.)

[1.4] Boltzmann L (1981) Vorlesungen uber Gastheorie. (Nachdruck) Friedrich Vieweg, Braunschweig

[1.5] Jiittner F (1909) Z. Phys. Chern. 65:595 [1.6] Warburg 0 (1923) Biochern. Zeit. 142:317 [1.7] Damkohler G (1937) in: Eucken A, Jacob M (Hrsg.) Der Chemieingenieur.

Akadernische Verlagsgesellschaft, Leipzig, Bd. lIllI, S. 359 [1.8] Zeldowitsch YB (1939) Acta Phys.-Chim. 10:583 [1.9] Thiele EW (1939) Ind. Eng. Chern. 31:916 [1.10] Wicke E, Kallenbach R (1941) Kolloid. Zeitschr. 97:135 [1.11] Wicke E, Brotz W (1949) Chernie-Ing.-Techn. 21:219 [1.12] Wicke E, Hedden K (1953) Z. Elektrochern. 57:636 [1.13] Beusch H, Fieguth P, Wicke E (1972) Chernie-Ing.-Tech. 44:445 [1.14] Weisz PB, Hicks JS (1962) Chern. Eng. Sci. 17:265 [1.15] Mason EA, Malinauskas AP (1983) Gas Transport in Porous Media: The Dusty­

Gas Model. Elsevier, Amsterdam

2 Theoretische Grundlagen

[2.1] Maxwell JC (1860) Phil. Mag. 20:21 [2.2] Deriagin BV, Bakanov SP (1957) Dokl. Akad. Nauk SSSR 115:267 [2.3] Deriagin BV, Bakanov SP (1957) Zh. tekh. Fiz. 27:2056 [2.4] Evans III RB, Watson GM, Mason EA (1961) J. Chern. Phys. 35:2076 [2.5] Evans III RB, Watson GM, Mason EA (1962) J. Chern. Phys. 36:1894 [2.6] Mason EA, Evans III RB, Watson GM (1963) J. Chern. Phys. 38:1808 [2.7] Mason EA, Malinauskas AP (1964) J. Chern. Phys. 41:3815 [2.8] Mason EA, Malinauskas AP (1967) J. Chern. Phys. 46:3199 [2.9] Chapman S, Cowling TG (1970) The Mathematical Theory of Non-Uniform

Gases. Cambridge University Press, Cambridge (3rd Ed.) [2.10] Grad H (1949) Commun. Pure and Appl. Math. 2:331 [2.11] Zhdanov V, Kagan Y, Sozykin A (1962) Soviet Physics JETP 15:596 [2.12] Reif F, (1976) Physikalische Statistik und Physik der Wiirme. Walter de Gruyter,

Berlin [2.13] Boltzmann L (1981) Vorlesungen uber Gastheorie. FriedT. Vieweg & Sohn,

Braunschweig (erweiterter Nachdruck einer bei Ambrosius Barth (Leipzig) in den Jahren 1896-98 erschienenen Ausgabe)

[2.14] Cunningham RE, Williams RJJ (1980) Diffusion in Gases and Porous Media. Plenum Pess, New York

Page 2: Literatu rverzeichn is - Springer978-3-642-60224-5/1.pdf · Literatu rverzeichn is 1 Einleitung und Obersicht [1.1] Frank-Kamenetskii DA (1959) Stoff- und Wiirmeiibertragung in der

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Sachverzeichnis

u s-Darstellungen 29Si Magic Angle Spinning (MAS) Abbruchradius ab-initio-Verfahren Ablagerung abriebfeste Matrix Adsorbat Adsorbat -Adsorbat -W echselwirkung Adsorption Adsorption auf der Oberfliiche Adsorption von Multikomponentengasen Adsorptionsenergie Adsorptionsenergieverteilung Adsorptionsgeschwindigkeit Adsorptionsgeschwindigkeit nach Langmuir Adsorptionsgleichgewichtskonstante Adsorptionsisotherme Adsorptionskinetik Adsorptionskurve Adsorptionsmolekiile Adsorptionspotential nach Polanyi Adsorptionsstelle Adsorptionsvorgiinge Adsorptionswiirme des Atoms Adsorptionswiirme Aerogele AES (Auger Electron Spectroscopy) AES-Versuchsanordnung AFM (Atomic Force Microscopy) Aggregation von Reaktanten Akkomodationskoeffizient aktives Zentrum aktivierter Kohlenstoff aktivierter ProzeB Aktivierungsenergie Aktivkohle Alkane Alkylierung von Toluol allgemeines Grahamsches Gesetz Alumophosphate AMBER Ammoniaksynthese amorpher Festkorper amorpher Kohlenstoff Analytik von Mehrkomponentengemischen

167 217

46,48 141, 143

117,161,185 202

55 68,90,104

2,54 ff, 59, 89, 124,217,240,246 248

71 58,88

204 81 86

l30 59 ff, 66, 67, 71,100,108,167,217

75ff 82

169 168

84 ff, 94 140 142

55,56,57,58,65,114,125,196 191, 192

270 271 268 140

76, 77 87, 126, 127,266

191,192 94, 102

90,98,109 207 112 117 240 194 52

127, l37, 221 170 217 274

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326 Sachverzeichnis

Anhaftung anionische Clays anomale Diffusion Aromatisierung Arrheniusgleichung Atomic Superposition and Delocalization (ASED) Auger-Elektronenspektroskopie (AES) Ausbeute iiuBere Transporthemmungen iiuBerer Kreislaufreaktor Autoklav axialer Dispersionskoeffizient Backbone-Cluster Barrett, Joyner und Halenda (BJH) Baule-Modell Bedeckung Bedeckungsgrad Benzol Berty-Reaktor Bethe-Gitter Bethe-Peierls-Isotherme bewegliche Precursoren bidisperses Gitter Bildverarbeitung biniirer Diffusionskoeffizient Binary Friction Model Bindungsrotation Bindungswinkel BoBo-Reaktor Boltzmann-Faktor Boltzmann-Gleichung Boltzmann-Konstante Boltzmannsche StoBintegral Boltzmann-Verteilung Bond Order Conservation principle (BOC) Bond-Order-Conservation-Morse-Potential-Methode (BOC-MP) Bond-Perkolation Bom-Oppenheimer-Approximation Bosanquet-Gleichung Box-Dimension Box-Ziihl-Methode Bragg-Williams-Approximation Broglie-Wellenliinge Bronstedt-Siiurezentren Brunauer, Emmett und Teller (BET-Methode) Brunauer-Emmett-Teller-Isotherme (BET) Buckingham-Potential Cab-O-Sil Calcinierung Cantor-Menge Carbeniumionen-Modell Carberry-Reaktor Carbon Molecular Sieves (CMS) Carbons

76 205

152,204,210,217,219 201

110, 184 143 95

211 266 277 275 246

118, 119 167 78

129,130 57,96

113 277

120,161, 190 69 87

162 170 227

5,25,211 50 49

279 37

1,5,6,8,9 28 9

28 197 141

118,119 143

26,109,162 173 172

69, 70 43

196 152, 167

75 51

221 212

175,222 198

277,279 206 ff

191,206,208

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Catalyst Design CATALYST II-Programm CFF chaotisches VerhaIten Chapman-Enskog-Niiherung CHARMM chemische Reaktion chemische Turbulenz chemischer Diffusionskoeffizient Chemisorption Chemisorptionswlirme chirale Katalyse Clays Clusterberechnung Clusterbildung Configurational Bias Monte Carlo (CBMC) Configurational-Bias-Monte-Carlo-Methode (CBMC) connectivity COPS Coulomb-Krafte Coulomb-Wechselwirkung Cracken Cyc1isierung Darcy-Gesetz Darcysche Gesetz Darken-Gleichung Defekte d-Elektronen d-Elektronenbander Desaktivierung Desorption Desorption der Produkte Desorptionsenergie Desorptionsgeschwindigkeit Desorptionsgeschwindigkeitskonstante Dewaxing-Process DichtefunktionaItheorie (DFT) Diederwinkel Differentialreaktoren Diffusion Diffusion der Edukte Diffusion der Produkte Diffusion in Fraktalen Diffusion in Zeolithen DiffusionslReaktionsphanomen DiffusionslReaktionsproblem DiffusionsIReaktionszelle Diffusionsbarriere Diffusionsbriicke Diffusionseffekt Diffusionsenergiebarriere Diffusionsgleichung Diffusionsgleitung Diffusionshemmung

Sachverzeichnis 327

266 135 52

138 5,8

52 1, 115

138 103

2,56,57,186 57

205 108,185,212

197 225 44

114 159 166 50 50

201 201 237

19 36,207

270 125 57

3,179,185 ff,276 2,55,58,88,96,98,124,240

181 92

89,91 88

200 143 49

276 1,5,96,181,217

181 181

216 ff 191 ff,248

163 2

22 19

227,231 228 104 33

5 182

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328 Sachverzeichnis

DiffusionskoeffIzient 7, 108, 109, 11 0, 113, 207, 248 DiffusionskoeffIzienten aus gaschromatographischen Messungen 243 DiffusionskoeffIzienten in iiberkritischen Gasen 231 Diffusionsvorglinge 2 Diffusionszelle 95, 233, 234, 235 Dimension 172, 177 Direct Simulation Monte Carlo (DSMC) 10 Dispersion des Katalysators 271 Dispersionsmodell 245 Dispersionswechselwirkung 51 Disproportionierung 201 Dissoziation 55,83 dissoziative Adsorption 63 DLA Cluster 224 donationlbackdonation mechanism 145 dreidimensionale Modelle 240 dreidimensionale Porenraummodelle 159 ff dreidimensionales Gitter 116, 161, 189 dreidimensionales Gittermodell 160,214 dreidimensionales ZSM-5-Gitter 117 DREI-DING 52 Druckverlust 247 Dual Control Volume Grand Canonocal Molecular Dynamics (DCV-GCMD) 53 Dubinin-Astakkov-Gleichung 204 Dubinin-Radushkevich-Gleichung (DR) 168 Dubinin-Radushkevich-Isotherme 75 Dufour-Effekt 228 Dusty-Gas-Modell (DGM) 1,2,5 ff, 99,163,183,185,211,217 Edukt-Selektivitat 199 EELS 272 Effective Medium Approximation 180 effektive Oberflache 217 effektive Reaktionsgeschwindigkeitskonstante 162 effektiver DiffusionskoeffIzient 1,3,156 einfache Porenrnodelle 153 ff Einfangswahrscheinlichkeit 80 Einkristallflache 267 Einstein-Gleichung 34 Einstein-Relation 33, 110, 255 Einzelpelletdiffusionsreaktor 3, 100,241 ff Einze1pelletstrangreaktor 241, 242 e1astische Riickstreuung III elastische Streuung 76 elektrische Felder 115 Elektronenrnikroskopie 217 Elementarprozesse 143 Elementarschritte 267 Eley-Rideal-Ansatz 163,275 Eley-Rideal-Mechanismus 58, 126 ff enantiomerenreine chirale Gruppen 192 Enantiomerentrennung 192 Energieband 145 Energieerzeugungsfunktion 183 Entmetallisierung 119

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Ergodenhypothese Erwartungswerte Ethenselektivitat Euler-Gleichung Eulersche Gleichungen Ewald-Summation extended-Huckel-Niiherung (EHT) Exzesszustandssumme f(a)-Kurve Feldelektronenspektroskopie (FEM) F eldemissionsfluktuationsmethode Feldionenspektroskopie (FIM) Ferminiveau F estbettreaktor feste Losung von Reaktanten F estkorperdiffusion Ficksche Gesetz Finite-Size-Scaling Flammenionisationsdetektor flexibles Gitter floating molecules Flory-Huggins-Gleichung Flugzeitrnethode Fluid-Catalytic-Cracking-ProzeB (FCC) Fluktuations-FEM F olgereaktion formselektive Katalyse auf der auBeren Oberflache formselektive Katalyse F ormse1ektivitat Foster-Butt-Porenmodell Fouling Fourier-Transformations-Infrarotspektroskopie (FT -IR) Fourier-Transformations-PFG NMR Fowler-Adsorptionsisotherme Fracton-Dimension Fraktale fraktale Dimension fraktale Membranen fraktale Struktur freie Energie Frequency Response Methode (FR) Freundlich-Isotherme funktionelle organische Zeolith-Analoga GaslFeststoff-Katalyse Gaschrornatographie Gasdiffusionskoeffizient Gasphasendiffusion Gastheorie GauB-Radau-AIgorithmus GauBsche Normalverteilung GCMC-Methode Gelbildung geometrische Effekte Gesamtbindungsordnung

Sachverzeichnis 329

28 38

202 1, 10

11 50

143 38

178 94 94 94

148 201 171 187 96

121 260 111 111 74 76

201 98

185 199

194, 198 115,199

154 186 258 256

65,69 220

117, 171 ff, 172, 173,216 ff, 219 217,218

225 3, 140

125 261

63, 136 192

2, 124 227

3 97 6

47 218

74 117 126 141

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330 Sachverzeichnis

geschichtete Doppe1hydroxide (LDH) Geschwindigkeits-Autokorre1ationsfunktion geschwindigkeitsbestimmender Schritt Geschwindigkeits-Verlet-Algorithmus Gibbsche Fundamentalgleichung Gift Gittergas Gittergasmodell Gittermodell Gitterschwingung Gleichgewichtsthermodynamik Gleitungsreibung Grahamsche Diffusionsgesetz Grahamsche Gesetz Green-Kubo-Formel Green-Kubo-Relation GREG (Generalized Regression Software) GREG-Pack groBkanonische Zustandssumme groBkanonisches Ensemble groBkanonisches MC (GCMC)-Verfahren Haftkoeffizient Haftung Haftwahrscheinlichkeit Hamilton-Funktion Hamilton-Operator harte Kugeln harte-Kugel-Modell Hartree-Fock-Methode Hebelgesetz HEED (High Energy Electron Diffraction) He1iumpyknometer Henry-Koeffizient Henry-Konstante heterogene Porenstruktur Heterogenitat der Oberfliiche Hill-De Boer-Gleichung Hochdruck-Niederenergie-Rontgenabsorptionsspektroskopie HOMO Hooksche Gesetz hopping Hopping-Mechanismus Hoshen-Kopeiman-Algorithmus Hougen-Watson-Kinetik hydrierende Entmetallisierung Hydrierung Hysteresekurven HZSM-5 ideales Gas importance sampling Impulsraum in situ Diffusionsmessungen inelastische StoBe inelastische Streuung

205 35

133 47

1,10 128 62 68 80

III 59

5 13

17,24,26 35 33

280 135 68

38,43 44

83, 128 77,83 83,87

29 145 71 77

143 69

268 154 246 97

184 64,136,237

70 216 146 49 94

102, 107,208 122, 123

128 190,213

206 166 110 38 39

27,39 256

8 76

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instationiirer Betrieb der WKZ Integralgleichungsmethode Integralreaktoren Integrodifferentialgleichung intrakristalliner Diffusionskoeffizient Ionenstrahlen IR Ising-Modell Isomerisierungsreaktion Isomerisierungsschritte isosterische Adsorptionswiirme IUP AC-Klassifikation Jelliumpotential Johnson-Stewart-Porenmodell Jovanovic-Gleichung Kanalkreuzung kanonisches Ensemble Kapillarkondensation Katalysatoraktivitiit Katalysatordesaktivierung Katalysatordesign Katalysatortrager Katalysatorvergiftung Katalyse katalytisch aktive Oberflache katalytisch aktives Zentrum Kelvin-Gleichung Keramiken kinetische Kopplung Klassifikation nach Brunauer Kleinwinkelrontgenstreuung Knudsen-Diffusion Kochkurve Kohlenstoff-Molsieb Kohlenstoffnanorohrchen Kohlenwasserstoffe Kohlenwasserstoffe in Zeoli then Kohleverbrennung Koksbildung im ZSM-5 kombinatorische Chemie kompakte Inseln Kompensationseffekt Kompositkatalysatoren Kompressibilitatsfaktor Konfigurationsintegral Konfigurationsraum konfigurelle Diffusion konkurrierende Adsorption Kontinuumbeschreibung Kontinuum-Modell konvektiver FluB konvektiver Transport Komgrenzendiffusion Korrelationsenergie

Sachverzeichnis 331

238 71

276 9

260 271 272

68 128 200

74 153 78

154 71

111 28,37,38,43, 111

206 124

185 ff 3,215 ff

151,158, 192,211 186 185

2 151 152

191,206 135 61

170,217 5,6,7,96,107,152,206,214

173 206,207

108 201 198 117 190 274 140 136 202 103 38

27,38 21,36, 107ff, 152, 196, 199,206,213,214

62 128

137ff, 181 ff 6 7

187 143

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332 Sachverzeichnis

Korrelationsfunktion Korrelationsliinge korrigierte Diffusionskoeffizient Kraftkonstante Kubo-Green-Beziehung Kugelreaktor Laborreaktoren Labyrinthfaktor Langevin Dynamics Langevin-Bewegungsgleichung Langmuir-Adsorptionsisotherme Langmuir-Freundlich-Isotherme Langmuir-Hinshelwood- Hougen-Watson-Kinetik (LHHW) Langmuir-Hinshelwood-Ansatz Langmuir-Hinshelwood-Hougen-Watson-Ansatz Langmuir-Hinshelwood-Kinetik Langmuir-Hinshelwood-Mechanismus Langmuir-Hinshelwood-Reaktion Langmuir-Isotherme Langmuir-Konstante Larmor-Frequenz Laser Laser induzierte Desorption (LID) Laserpuls latente Poren laterale AbstoBung laterale Wechselwirkung leap-frog LEED (Low Energy Electron Diffraction) Lennard-Jones-Parameter Lennard-Jones-Potential Lennard-Jones-Wechselwirkungspotentiale Liouvillescher Satz Lorentz-Berthelot-Mischungsregel Loschmidt-Zelle LUMO Lumping-Methode M4lS MacElroy Magic-Angle-Spinning-NMR (MAS NMR) Magnetic Resonance Imaging (MRI) Makrogitter Makropore Makroporenbildner Makroporendiffusionskoeffizient MAPO mari Markov-Kette MassendurchfluBregler Mastergleichung Maxwell-Boltzmann-Verteilung MCM-41 MCM-48 MCM-50

31 104, 121

114 49

103 183 274

14 53 81

60,61,62,87, 131 72

128 ff, 135 163 275

128, 189 58, 126 ff

218 64, 68, 130, 136

61 250

95 95 95

166 57

63,93 47

268 48

46,51,56,80,109 210

9 51

228 146 137 194 210 256 217 162

153, 156 212 246 194 132 40

280 53 45

194,212 212 212

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MeALPOs mean field approximation Mean-Transport-Pore-Modell (MTPM) Mehrkomponentendiffusionskoeffizient Mehrschichtenadsorption Melamin Membran Membranreaktor Membrantrennverfahren Memoryfunktion Menger-Schwamm Mesopore Messung von Diffusionskoefftzienten in Gasen Metalle Metalloxidoberflachen Methanol to Gasoline Methanolsynthese Metropolis-Algorithmus M -Forming-Process Michaelis-Menten-Kinetik MikrolMakroporenmodell Mikrogitter mikrokanonisches Ensemble mikrokinetische Analyse mikrokinetischer Ansatz mikrokinetisches Modell Mikropore Mikroporendiffusionskoeffizient mikroporose Materialien mikroporose Medien mikroporose Systeme mikroporose Trager Mikropulsreaktor Mikroreaktoren Mikrowaage Millersche Indizes Minimum Image Mischkatalysator mittlere quadratische Verschiebung MM2 MM3 mobile Adsorption

Sachverzeichnis 333

194 137

8,24,238 258

67 212

25,108,206 99 26 32

175 153 227 206 144 201 183

37,40,42,70 200 133 153 162 52

280 267 128

153, 156 246

191,248 2,3 185 152 276 275 265 127 48

130 255

52 52 70

Mobil's Olefin To Gasoline and Destillate (MOGD) Modelle der Katalysatordesaktivierung Modellkatalysatoren

201 188

267,268 200

2,44,73,75,87,104,109,139,169,210 207

6,7,152,206 191 198 76

Molecular Traffic Control Effect Molekulardynamik Molekulardynamik-Methode molekulare Diffusion molekulare Diffusionskoeffizient Molekularsieb-Effekt Molekularstrahlexperiment Molekiildynamik Momentenmethode

44 ff, 95 240,246

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334 Sachverzeichnis

Monomer-Dimer-Modell 140 Monomer-Monomer-Modell 140 Monte Carlo 70,71,73,75,87,92,93,95,104,106,109,128,139,169,179, 207, 208, 273 Monte-Carlo-Methode 2, 36, 68 Monte-Carlo-Rechnung 2 Monte-Carlo-Simulation 36 ff Morse-Potential 141 most abundant reacting intermediate 132 most abundant reactive intermediate (mari) 137 MTG-ProzeB 201 MTG-Synthese 202 MTO-Synthese 202 multifraktale Analysen 222 multifraktale Geometrie 218 Multifraktale 177 multifunktionelle Apparate 206 Multikomponentendiffusion 1, 19,36, 183, 185,208 Multikomponentengemisch 255 Multipolentwicklung 50 n-Alkane 114 nanoporose Kohlenstoffmembran 192 Navier-Stokes-Gleichung 1, 10, 11 NEMD 114 Netzwerk 184 ff Netzwerkmodell 160, 163,225 Nichtgleichgewichts-MD 114 Nichtgleichgewichtsphanomen 31 niederenergetische Elektronenbeugung (LEED) 95 n-Komponenten Adsorptionsiostherme 72 NMR 248 NMR Imaging 152 NMR Relaxation eines Fluids im porosen Medium 217 nonequilibrium molecular dynamics NEMD 52 Nose-Hoover-Thermostat 52 NOx-Reduktion 204 Oberflachenatome 269 Oberflachenaufrauhung 106 Oberflachendiffusion 6,7,22,36,58,94 ff, 96, 97, 98, 99,100,104,107,158,187,206 Oberflachendiffusionskoeffizient 96, 98 Oberflachendiffusionsstrom 138 Oberflachenrauhigkeit 171 Olefin To Gasolin (MOG) 201 Olefinse1ektivitat 202 OIigomerisierung 201 optimale Verteilung der katalytischen Aktivitat 189 Optimierung 3, 275 Optimierung der Porenstruktur 165,211 ff,213 Optimierung der Struktur von Katalysatortragern 211 Orbitaliiberlappung 145 Orientierung von Molekiilen in ZeoIithkanalen 259 ortho/para-W asserstoffzelle 22 Ortsraum 39 osmotische Diffusion 19 osziIlierende Reaktion 137,267

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Oxychlorierung Paarverteilungsfunktion Palladiummembran paradox of surface catalysis Paraffine Parallelbiindelmodell Parallelporenmodell Parallelreaktion PARFIT partielle Oxidation Partikeldichtefunktion Partikelporositat Pauli-Prinzip Pelettierdruck periodische Randbedingungen Perkolation Perkolationsc1uster Perkolationsphanomen Perkolationsschranke Perkolationstheorie Permeabilitat PFG-NMR PFG-NMR-Methode Phasenraum Phasenfibergangsphanomen Phasenumwandlung photoelektrischer Effekt Photonenkorrelationsspektroskopie (PCS) Physisorption Pillared Clays Poiseuille-Stramung Polymere Polymerisation Poreneingangsablagerung Poreneingangsvergiftung Porengeometrie Porenmodelle Porennetzwerk Porennetzwerke flir be1iebige Systeme kinetischer Gleichungen Porenoberflache Porenradien Porenradienverteilung Porenstruktur Porenstrukturoptimierung Porenverstopfung Porenwirkungsgrad porase Medien Porositat Porositats-Tortuositatsfaktor Positron Emission Profiling (PEP) Positron Emission Tomography (PET) Potentialbarriere Potentiale Potentialtopf

Sachverzeichnis 335

188 30

206 136 201 184

153, 190 185 135 206 30 97

146 211 48

204 122

185 ff 118,161

117ff, 159, 179ff, 189,214 7, 14, 152,237

114 100, 165

27 117 187 270 232

2,56 191,203 ff

206 206 117 188 188

7 151 ff

118, 163 185 170 207

152,211 3,151 3, 152

3 181

1,5,96 153, 164

7 257 257

94,116,215 49 88

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336 Sachverzeichnis

Pradiktor-Korrektor-Methode Precursor Precursor-Adsorption Precursor-Mechanismus precursor-moderierte Adsorption Precursorzustand Prekusor Prinzip von Sabatier Produkt-Selektivitat Promotor Propagator pseudohomogenes Medium pseudohomogenes Reaktormodell Pulsed Field Gradient NMR (pFG NMR)

46 140 85

126 87 87 58

124 199 128 253 240

1

Pulsed Gradient Spin Echo, Nuclear Magnetic Resonance-Methode (PGSE-NMR) Pulsreaktoren

98,249 152 275 285 230

Pulsverfahren Punktquellenverfahren quantenchemische Methode Quantenmechanik quasielastische Lichtstreuung Quasielastische Neutronenstreuung (QUENS) Quecksilberporosimetrie QUENS QUENS-Methode Random Walker Random-Pore-Modell rare events Rastertunnelmikroskopie rationale Synthesestrategien RA ITLE-Algorithmus Rauhigkeit der reaktiven Oberfliiche raurnzeitliche Strukturbildung Rayleigh-Peaks Reaktion Reaktionen auf katalytischen Oberflachen Reaktionsdimension Reaktionsgeschwindigkeit Reaktionsgeschwindigkeitskonstante Reaktionsordnung Reaktionspfade Reaktionswahrscheinlichkeit Reaktionszyklus Redispergierung Reflexions-Infrarotspektroskopie (IR) Resonanzintegral Reverse Spillover Richardson-Darstellung Richtungsanisotropie Rontgenbeugung Rontgen-Diffraktometrie Rontgen-Photoelektronenspektroskopie (XPE) RotoBerty-Reaktor Riickadsorption

2, 109 141 232 256

152, 153, 15~ 169,217 114,248,256 ff

100,256 ff 218 155 53 94

212 52

221 140 233

1,2,58,181,217 124 ff

221 125 255 130 143

116,222 124, 125

188 95

145 101 218 106 269 152 96

278 96

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Riickbindung Riickdiffusion SANS SAPO-34 SAPOs Satzreaktor Saure-Base-Katalyse SAXS Scanning Tunneling Microscopy (STM) Scharmittel SchrOdinger-Gleichung SchwerOifraktionen Schwingungsfrequenz Selbstiihnlichkeit Selbstdiffusion Selbstdiffusionskoeffizient Selbstorganisation Selektivitat des Ubergangszustandes Selektivitat Selektivitatssteuerung seltenes Ereignis semiempirische Verfahren SHAKE-Algorithmus shape selectivity Shell Poly-Gasoline and Kero (SPGK) Sierpinski-Dreieck Silikalit SIMS (Secondary Ion Mass Spectroscopy) Single-Crystal-Membrane-Methode (SCM) Single-File-Diffusion Sintern Sinterung Site-Perkolation Skaleninvarianz Skalierung Skelettisomerisierung Smectite Sorptionsmessung spatio-temporal patterns spatio-temporal structures

Sachverzeichnis 337

146 231 217 202 194 275 116

170,217 70,94

28 143 213 109 172 33

35,102,112,229,255 212 199

3,128, 185, 186,211,217,225 202 110 141 52

199 201 174

110, 112, 113 270 263

108,255 124, 187

187 119 172 164 201 203

154,265 ff 140 268

Spektroskopische Methoden zur Untersuchung von Festkorperoberfiachen Spillover

266 ff 100, 101

233 103 102 213 184 211 191 234

Spinning-Basket -Reaktor Sprungdiffusionskoeffizient Sprungmechanismus SSZ-31 stabile Betriebspunkte Standzeit Standzeit der Katalysatoren stationarer Betrieb der WKZ statistische Mechanik statistische Therrnodynarnik Steady State Isotope Technique for Kinetic Analysis (SSITKA) Stefan-Maxwell-Gleichung

26 ff 59

127 8

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338 Sachverzeichnis

Stefan-Rohr Steuerung des Sol-Gel-Prozesses sticking Stickstoff-Sorption . STM (Scanning Tunneling Spectroscopy) Stopp-Effekt StoBparameter Stromungsgeschwindigkeit Stromungsmodellierung Struktur-Aktivitats-Beziehung Strukturfaktor strukturinsensitiv strukturinsensitive Reaktion Strukturkonstante struktursensitiv struktursensitive Reaktion Struktursensitivitat Summenfrequenzerzeugung Surface Science Surface-Science-Methode Surface-Science-Verfahren Szintillationszahler TAP-2-Reaktor T AP-Reaktor Taylor-Dispersion TeilchengroBeneffekt Teilchenstromdichte Ternkin-Adsorptionsisotherme Temkin-Isotherme Temperature Programmed Desorption (TPD) Temperature Programmed Reduction (TPR) Temperature-Scanning-Reaktor (TSR) temperaturprogrammierte Desorption (TPD) temperaturprogrammierte Desorptionsspektren (TPD) temperaturprogrammierte Oxidation (TPO) Template Temporal-Analysis-of-Products-Reaktor (TAP) Teufelskamm Teufelstreppe Texturparameter theoretische Chemie theoretische Trennstufe (HETP) Theorie des Obergangszustandes Thermal-Frequency-Response-Methode (TFR) thermisch induzierte Konvektion thermische Abbau thermische Diffusion

26 212

76,81 152 268 289

79 246

1 268

30 217 126 168 217 126 127 216 75

3 2,268

233 281 281

231 ff 268

82 65

136 273 273 275

90, 126 140 99

212 266 225

175,176,222 152

141 ff 247

110,114 254,264 ff

23 187 23

127 103 135 103

thermisches Aufrauhen thermodynamischer Faktor thermodynamisches Gleichgewicht thermodynamisches Potential Thiele-Modul Torsion Tortuositat

1,182,188,202,234 50

14,154,155,156, 158, 15~ 184,211,237

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Toth-Gleichung Toth-Isotherme TPD-Spektren TPD-Versuchsanordnung TracerdiffusionskoeffIzient Transition State Theory Transportdiffusionskoeffizient Transportkoeffizient Transportpore TransportprozeB Transportwiderstand trapping TSR-Reaktor (Temperature Scanning Reactor) turbulente Stromung Turnover Frequency (TOF) Turnover-Einheiten Ubergangsmetalloberflache iiberkritische Bedingungen iiberkritische Gase UFF Ultrahochvakuum umgekehrte Diffusion Umweltprozesse United Atoms Model van-Deemter-Relation van-der-Waals-Potential van-der-Waals-Radien van-der-W aals-Wechselwirkung van-Krevelen-Ansatz verallgemeinerte Stefan-Maxwell-Gleichungen Verdampfungs-lKondensationsvorgange Verdampfungsrohr von Stefan Vergiftung Verkokung Verlet-Algorithmus Verlet-artige Algorithmen Verlust katalytisch aktiver Materialien Versuchsplanung Verteilung der aktiven Zentren Verteilungsfunktion Verzweigungsgrad Vinylacetat aus Ethen Volterra-Integralgleichung Voronoi-Gitter Vycor Vycor-Glas Vycor-Glaser Wahrscheinlichkeitsdichte Warmebad Warmebadeffekt Warmeleitfahigkeitsdetektor (WLD) WarmeleitfahigkeitsmeBzelle Washburn-Gleichung Wassergas-Reaktion

Sachverzeichnis 339

71 64

90, 143 273

102, 105 53

35,103,113 8,27

8,25,165 1, 151

184 76

281 10

126 221

83 3

231 ff 52

267 19,23

137 112 247

51 107

50,148,196 275

17 187 230 124

117,162,186,256 47 46

186 275 184 30

159,160, 189,214 225 260 160 191

97,206 206,211

218 111 115 239 235 169 137

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340 Sachverzeichnis

Wechselwirkungsenergie Wechselwirkungspotential Wellenfrontanalyse Wicke-Kallenbach-Experimente Wicke-Kallenbach-Zelle Window-Effekt Wirbelschicht Wirkungsgrad Woodsches Metall XPS (X-Ray Photoemission Spectroscopy) XPS-Versuchsanordnung Xylol-Isomerisierung Young-Laplace-Gleichung zeitabhiingige SchrOdinger-Gleichung Zeit-Autokorrelationsfunktion Zeitkorrelationsfunktion Zeitkorrelationskoeffizient zeitlich veriinderliche Porenstrukturen Zeolith Zero-Length-Column (ZLC) Zero-Length-Column-Chrornatographie (ZLC) ZEUS-Simulator ZnO-Bett ZSM-23 Zufallsfluktuationen Zufallslaufer Zufallslaufermodell Zufallszahlengenerator Zustandssumme zweidimensionale quadratische Gitter Zwei-Kolbenmethode Zweizentrenwechselwirkung

69 30, 116

282 162

3,99, 152,234 ff, 263 ff 256 202 189 170 270 270 II7 169 128 94 34 32

179 ff 108,110, 185, 191, 193 ff, 212, 248 ff

248 259 262 187 194

81 162 255

37 28,31,38,70

190 229 141