Computer Modelling of Microporous Materials (eBook)

C.Richard A. Catlow, R.A. van Santen, Berend Smit (Herausgeber)

eBook Download: PDF

2004 | 1. Auflage
298 Seiten
Elsevier Science (Verlag)
978-0-08-047229-4 (ISBN)

Infos

Microporous materials, including both zeolites and aluminophosphates are amongst the most fascinating classes of materials, with wide ranging important applications in catalysis, gas separation and ion exchange. The breadth of the field has, moreover, been extended in the last ten years by the discovery of the versatile and exciting ranges of mesoporous materials.
Computational methods have a long and successful history of application in solid state and materials science, where they are indeed established tools in modelling structural and dynamic properties of the bulk and surfaces of solids, and where they are playing an increasingly important role in understanding reactivity. Their application to zeolite science developed strongly in the 1980's, with the initial successes in modelling structure and sorption, and with emerging capability in quantum mechanical methods. The field was reviewed over ten years, since then there have been major developments in techniques and of course the power of the available hardware, which have promoted a whole range of new applications to real complex problems in the science of microporous materials. This book aims to summarise and illustrate the current capabilities of atomistic computer modelling methods in this growing field.

- Details advances in the rapidly expanding field of microporous materials.
- Summarises key current techniques in this type of modelling.
- Illustrates the current capabilities of atomistic computer modelling methods.

---

Microporous materials, including both zeolites and aluminophosphates are amongst the most fascinating classes of materials, with wide ranging important applications in catalysis, gas separation and ion exchange. The breadth of the field has, moreover, been extended in the last ten years by the discovery of the versatile and exciting ranges of mesoporous materials. Computational methods have a long and successful history of application in solid state and materials science, where they are indeed established tools in modelling structural and dynamic properties of the bulk and surfaces of solids; and where they are playing an increasingly important role in understanding reactivity. Their application to zeolite science developed strongly in the 1980's, with the initial successes in modelling structure and sorption, and with emerging capability in quantum mechanical methods. The field was reviewed over ten years, since then there have been major developments in techniques and of course the power of the available hardware, which have promoted a whole range of new applications to real complex problems in the science of microporous materials. Computer Modelling of Microporous Materials aims to summarise and illustrate the current capabilities of atomistic computer modelling methods in this growing field. - Details advances in the rapidly expanding field of microporous materials- Summarises key current techniques in this type of modelling- Illustrates the current capabilities of atomistic computer modelling methods

Inhalt

Cover 1
Half Title Page 1
Title Page 1
Copyright 1
Preface 1
Foreword and Introduction 1
Contents 1
1. Static lattice modelling and structure prediction of micro- and mesoporous materials 14
1. Introduction 1
2. Methodology 1
3. Applications 1
4. External zeolite surfaces 1
5. Summary 1
References 1
2. Adsorption phenomena in microporous materials 38
1. Introduction 1
2. Molecular simulations 1
3. Adsorption isotherms 1
4. Applications 1
5. Concluding remarks 1
Acknowledgements 1
References 1
3. Dynamics of sorbed molecules in zeolites 62
1. Introduction 1
2. Atomistic dynamics in zeolites 1
3. Lattice dynamics in zeolites 1
4. Concluding remarks 1
Acknowledgements 1
References 1
4. Dynamic Monte Carlo simulations of diffusion and reactions in zeolites 122
1. Introduction 1
2. Simulation results for reactions in zeolites 1
3. Outlook 1
References 1
5. Planewave pseudopotential modelling studies of zeolites 142
1. Introduction 1
2. Periodic boundary conditions versus cluster methods 1
3. The planewave pseudopotential method 1
4. Applications 1
5. Future directions 1
Acknowledgements 1
References 1
6. Reaction mechanisms in protonic zeolites 178
1. Introduction 1
2. Reaction mechanisms of catalytic reactions activated by proton-exchanged zeolites 1
3. The interaction between activated hydrocarbon and zeolite framework 1
4. Transition-state shape selectivity 1
5. On the use of the Polanyi–Evans–Brønsted relation 1
6. Concluding remarks 1
Acknowledgements 1
References 1
7. Structure and reactivity of metal ion species in high-silica zeolites 214
1. Introduction 1
2. Metal cations in lattice positions 1
3. Metal ions in cationic positions 1
4. Metal oxo-ions 1
5. Outlook 1
Acknowledgements 1
References 1
8. Template–host interaction and template design 256
1. Introduction 1
2. Locating templates in microporous structures 1
3. Quantifying template–host interactions for template selection 1
4. Template design 1
5. Other approaches 1
6. Conclusions 1
References 1
9. The interplay of simulation and experiment in zeolite science 280
1. Introduction 1
2. Characterization 1
3. Structural simulation 1
4. Physisorption 1
5. Quantum mechanical methods 1
6. Conclusions 1
References 1
Subject Index 1

Produkt-Details

• Erscheint lt. Verlag: 30.4.2004
• Sprache: englisch
• Themenwelt: Sachbuch/Ratgeber
• Themenwelt: Naturwissenschaften ► Chemie ► Analytische Chemie
• Themenwelt: Naturwissenschaften ► Chemie ► Technische Chemie
• Themenwelt: Naturwissenschaften ► Geowissenschaften ► Mineralogie / Paläontologie
• Themenwelt: Naturwissenschaften ► Physik / Astronomie
• Themenwelt: Technik ► Maschinenbau
• ISBN-10: 0-08-047229-X / 008047229X
• ISBN-13: 978-0-08-047229-4 / 9780080472294