| Description |
1 online resource (344 pages). |
| Physical Medium |
polychrome |
| Description |
text file |
| Series |
Inorganic Materials Series ; no. 8
|
|
Inorganic materials series (Royal Society of Chemistry (Great Britain)) ; no. 8.
|
| Note |
Description based upon print version of record. |
| Contents |
Intro -- Title -- Copyright -- Contents -- Chapter 1 Introduction to Computational Modelling of Microporous Materials -- 1.1 Introducing Porous Materials Modelling -- 1.2 An Overview of Microporous Material Classes -- 1.2.1 Zeolites -- 1.2.2 Metal-Organic Frameworks (MOFs) -- 1.2.3 Covalent Organic Frameworks (COFs) -- 1.2.4 Porous Polymer Networks -- 1.2.5 Porous Molecular Materials -- 1.3 An Overview of Modelling Approaches -- 1.3.1 Structural Characterisation -- 1.3.2 Role of Flexibility in Porous Materials -- 1.3.3 Molecular Mechanics -- 1.3.4 Electronic Structure Methods |
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1.3.5 Molecular Dynamics -- 1.3.6 Enhanced Sampling -- 1.3.7 Grand Canonical Monte Carlo Simulations -- 1.3.8 Machine Learning (ML) -- 1.4 Summary -- References -- Chapter 2 Structure Prediction of Porous Materials -- 2.1 Why Predict Structures of Porous Materials? -- 2.1.1 Building Blocks -- 2.1.2 Bottom-up Approaches -- 2.1.3 Top-down Approaches -- 2.2 Structure Generation of Crystalline Network Materials -- 2.2.1 Software -- 2.2.2 From a Net to a Crystal Structure -- 2.2.3 Structure Generation of Zeolites -- 2.3 Structure Generation of Molecular Materials -- 2.3.1 Software |
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2.3.2 Solid-state Structure -- 2.4 Structure Generation of Amorphous Materials -- 2.4.1 Software -- 2.5 Conclusions and Future Perspectives -- References -- Chapter 3 Atomistic Simulations of Mechanical Properties -- 3.1 Introduction -- 3.2 Fundamental Mechanical Properties -- 3.2.1 Complete Elastic Properties -- 3.2.2 Young's Modulus -- 3.2.3 Linear Compressibility -- 3.2.4 Poisson's Ratio -- 3.2.5 Shear Modulus -- 3.2.6 Averaging Schemes for Elastic Moduli -- 3.2.7 Anisotropy of Mechanical Properties -- 3.2.8 Beyond the Elastic Regime -- 3.3 Simulation Approaches -- 3.3.1 Static Methods |
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3.3.2 Dynamic Methods -- 3.3.3 Abstract Methods -- 3.4 Applications of Mechanical Properties -- 3.4.1 Understanding Mechanical Stability or Instability -- 3.4.2 Mechanical Surprises -- 3.5 Summary -- Abbreviations -- References -- Chapter 4 Modelling Sorption and Diffusion Behaviour in Porous Solids -- 4.1 Introduction -- 4.2 Molecular Simulations of Adsorption Behaviour -- 4.2.1 Basics of the Grand Canonical Monte Carlo Method -- 4.2.2 Brief Overview of Classical Force-fields -- 4.2.3 Atomic Partial Charge Calculation -- 4.2.4 Enhanced Sampling Monte Carlo Techniques |
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4.3 Computational Approaches for Characterising the Structural Properties of Porous Solids -- 4.3.1 Surface Area -- 4.3.2 Pore Volume and Size Distribution -- 4.3.3 Pore Connectivity and Analysis of Topological Features -- 4.4 Classical Molecular Simulations for Adsorption-based Applications -- 4.4.1 H2 Gas Storage -- 4.4.2 Natural Gas Storage -- 4.4.3 Gas Separation -- 4.4.4 High-throughput Screening Studies -- 4.4.5 Challenges and Limitations of Using General Force-fields -- 4.5 Transport Properties of Gas and Flexibility of Porous Structures |
| Note |
4.5.1 Modelling Guest Diffusion Using Molecular Dynamics. |
| Summary |
This book covers key approaches in the modelling of porous materials, with a focus on how these can be used for structure prediction and to rationalise or predict a range of properties. |
| Local Note |
eBooks on EBSCOhost EBSCO eBook Subscription Academic Collection - North America |
| Subject |
Porous materials -- Computer simulation.
|
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Porous materials -- Computer simulation. |
|
Porous materials. |
| Genre/Form |
Electronic books.
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| Added Author |
Jelfs, Kim E.
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| Other Form: |
Print version: Jelfs, Kim Computer Simulation of Porous Materials Cambridge : Royal Society of Chemistry,c2021 9781788019002 |
| ISBN |
1839163321 |
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9781839163326 (electronic book) |
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