Modelling and simulation in the science of micro- and meso-porous materials / edited by C. Richard A. Catlow, Veronique Van Speybroeck and Rutger A. can Santen.

Includes bibliographical references and index.

Front Cover; Modelling and Simulation in the Science of Micro- and Meso-Porous Materials; Copyright Page; Contents; List of Contributors; Preface; Introduction; Microporous and Mesoporous Materials: Structures and Applications; Computational Modeling of Materials; Materials Modeling: Range and Scope; Materials Modeling Techniques; Interatomic Potential Methods; Electronic Structure Techniques; Implementation; Conclusions; References; 1 Structure Prediction of Microporous Materials; 1.1 Introduction; 1.2 Zeolite Framework Types; 1.3 Enumeration of Possible Framework Types; 1.4 Evaluation

1.4.1 Geometry and Energy1.4.2 Flexibility; 1.4.3 Natural Building Units; 1.5 Understanding and Predicting Zeolite Synthesis Processes; 1.6 Forward Look; References; 2 Molecular Dynamics of Hydrocarbons in Zeolites: Historical Perspective and Current Developments; 2.1 Introduction: Early History; 2.2 Force Fields; 2.2.1 Nonbonding Force Fields for Zeolites; 2.2.2 Bonding Force Fields for Zeolites and Hydrocarbons; 2.2.3 Force Fields for Zeolite-Hydrocarbon Intermolecular Interactions; 2.3 Molecular Dynamics; 2.3.1 Method and Software; 2.3.2 Early Molecular Dynamics in Zeolites

2.3.3 Why Molecular Dynamics in Zeolites?2.3.4 Molecular Dynamics Studies of Diffusion of Molecules in Zeolites; 2.3.5 Molecular Dynamics of Methane in Zeolites: A Case Study; 2.3.6 The Levitation Effect; 2.3.7 The Entropy of Molecules Diffusing in Zeolites; 2.3.8 Surface Effects in the Diffusion of Hydrocarbons in Zeolites; 2.4 Future Prospects; Acknowledgment; References; 3 Modeling of Diffusion in MOFs; 3.1 Introduction; 3.2 Important Aspects of Model Construction and Molecular Dynamics Simulations; 3.2.1 Atomistic Model of the Metal-Organic Framework

3.2.2 Description of the Metal-Organic Framework/Guest Interactions3.2.3 Basic Principles of Equilibrium Molecular Dynamics Simulations; 3.3 Unusual Diffusion Phenomena of Molecules in Channel-Type Pores; 3.3.1 Super-Mobility of Small Molecules (H2 and CH4); 3.3.2 Diffusion of Linear Alkanes: The Blowgun Effect; 3.3.3 Single-File Diffusion of Neo-Pentane; 3.3.4 Corkscrew-Type Motion of Benzene; 3.4 Impact of the Metal-Organic Framework flexibility on the guest dynamics; 3.5 Gas Mixture Diffusion in MOFs-Towards the Evaluation of Their Diffusion Selectivity and Membrane Performances

3.6 ConclusionAcknowledgments; References; 4 Molecular Modeling of Carbon Dioxide Adsorption in Metal-Organic Frameworks; 4.1 Introduction; 4.2 Molecular Modeling Methods; 4.2.1 Monte Carlo Simulations; 4.2.2 Force Fields; 4.2.2.1 Force Fields for Adsorbates and Adsorbents; 4.2.2.2 Force Fields for Open Metal Sites; 4.2.2.3 Force Fields for Flexible Metal-Organic Frameworks; 4.2.3 Atomic Partial Charge Calculations; 4.2.4 Comparison Between Modeling and Experiment; 4.3 Applications of Molecular Modeling for CO2 Separations in Metal-Organic Frameworks; 4.3.1 CO2/N2 Separation

Modelling and Simulation in the Science of Micro- and Meso-Porous Materials addresses significant developments in the field of micro- and meso-porous science. The book includes sections on Structure Modeling and Prediction, Synthesis, Nucleation and Growth, Sorption and Separation processes, Reactivity and Catalysis, and Fundamental Developments in Methodology to give a complete overview of the techniques currently utilized in this rapidly advancing field. It thoroughly addresses the major challenges in the field of microporous materials, including the crystallization mechanism of porous materials and rational synthesis of porous materials with controllable porous structures and compositions. New applications in emerging areas are also covered, including biomass conversion, C1 chemistry, and CO2 capture.