Computer simulation of porous materials :: current approaches and future opportunities /
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.
Gespeichert in:
| Weitere Verfasser: | |
|---|---|
| Format: | E-Book |
| Sprache: | English |
| Veröffentlicht: |
Cambridge :
Royal Society of Chemistry,
2021.
|
| Schriftenreihe: | Inorganic materials series (Royal Society of Chemistry (Great Britain)) ;
no. 8. |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Zusammenfassung: | 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. |
| Beschreibung: | Description based upon print version of record. 4.5.1 Modelling Guest Diffusion Using Molecular Dynamics. |
| Beschreibung: | 1 online resource (344 p.). |
| ISBN: | 1839163321 9781839163326 |
Internformat
MARC
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| 245 | 0 | 0 | |a Computer simulation of porous materials : |b current approaches and future opportunities / |c edited by Kim Jelfs. |
| 264 | 1 | |a Cambridge : |b Royal Society of Chemistry, |c 2021. | |
| 300 | |a 1 online resource (344 p.). | ||
| 490 | 1 | |a Inorganic Materials Series ; |v no. 8 | |
| 500 | |a Description based upon print version of record. | ||
| 505 | 0 | |a 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 | |
| 505 | 8 | |a 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 | |
| 505 | 8 | |a 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 | |
| 505 | 8 | |a 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 | |
| 505 | 8 | |a 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 | |
| 500 | |a 4.5.1 Modelling Guest Diffusion Using Molecular Dynamics. | ||
| 520 | |a 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. | ||
| 650 | 0 | |a Porous materials |x Computer simulation. | |
| 650 | 7 | |a Porous materials |x Computer simulation |2 fast | |
| 700 | 1 | |a Jelfs, Kim E. |0 http://id.loc.gov/authorities/names/no2021142139 | |
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| 830 | 0 | |a Inorganic materials series (Royal Society of Chemistry (Great Britain)) ; |v no. 8. |0 http://id.loc.gov/authorities/names/no2019031691 | |
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| 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 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 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 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 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 |
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| id | ZDB-4-EBA-on1267766366 |
| illustrated | Not Illustrated |
| indexdate | 2024-11-27T13:30:23Z |
| institution | BVB |
| isbn | 1839163321 9781839163326 |
| language | English |
| oclc_num | 1267766366 |
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| owner_facet | MAIN DE-863 DE-BY-FWS |
| physical | 1 online resource (344 p.). |
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| publishDate | 2021 |
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| series | Inorganic materials series (Royal Society of Chemistry (Great Britain)) ; |
| series2 | Inorganic Materials Series ; |
| spelling | Computer simulation of porous materials : current approaches and future opportunities / edited by Kim Jelfs. Cambridge : Royal Society of Chemistry, 2021. 1 online resource (344 p.). Inorganic Materials Series ; no. 8 Description based upon print version of record. 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 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 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 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 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 4.5.1 Modelling Guest Diffusion Using Molecular Dynamics. 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. Porous materials Computer simulation. Porous materials Computer simulation fast Jelfs, Kim E. http://id.loc.gov/authorities/names/no2021142139 has work: Computer simulation of porous materials (Text) https://id.oclc.org/worldcat/entity/E39PCGfVjRVC9XWVCYHqmrx343 https://id.oclc.org/worldcat/ontology/hasWork Print version: Jelfs, Kim Computer Simulation of Porous Materials Cambridge : Royal Society of Chemistry,c2021 9781788019002 Inorganic materials series (Royal Society of Chemistry (Great Britain)) ; no. 8. http://id.loc.gov/authorities/names/no2019031691 FWS01 ZDB-4-EBA FWS_PDA_EBA https://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&AN=3028806 Volltext |
| spellingShingle | Computer simulation of porous materials : current approaches and future opportunities / Inorganic materials series (Royal Society of Chemistry (Great Britain)) ; 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 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 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 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 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 Porous materials Computer simulation. Porous materials Computer simulation fast |
| title | Computer simulation of porous materials : current approaches and future opportunities / |
| title_auth | Computer simulation of porous materials : current approaches and future opportunities / |
| title_exact_search | Computer simulation of porous materials : current approaches and future opportunities / |
| title_full | Computer simulation of porous materials : current approaches and future opportunities / edited by Kim Jelfs. |
| title_fullStr | Computer simulation of porous materials : current approaches and future opportunities / edited by Kim Jelfs. |
| title_full_unstemmed | Computer simulation of porous materials : current approaches and future opportunities / edited by Kim Jelfs. |
| title_short | Computer simulation of porous materials : |
| title_sort | computer simulation of porous materials current approaches and future opportunities |
| title_sub | current approaches and future opportunities / |
| topic | Porous materials Computer simulation. Porous materials Computer simulation fast |
| topic_facet | Porous materials Computer simulation. Porous materials Computer simulation |
| url | https://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&AN=3028806 |
| work_keys_str_mv | AT jelfskime computersimulationofporousmaterialscurrentapproachesandfutureopportunities |