Holdings: Computer simulation of porous materials :

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.

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Bibliographic Details
Other Authors:	Jelfs, Kim E.
Format:	Electronic eBook
Language:	English
Published:	Cambridge : Royal Society of Chemistry, 2021.
Series:	Inorganic materials series (Royal Society of Chemistry (Great Britain)) ; no. 8.
Subjects:	Porous materials > Computer simulation. Materials Science. Computer Simulation. COMPUTERS. Inorganic. Chemistry. SCIENCE. TECHNOLOGY & ENGINEERING. Porous materials > Computer simulation Electronic books.
Online Access:	DE-862 DE-863
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.
Item Description:	Description based upon print version of record. 4.5.1 Modelling Guest Diffusion Using Molecular Dynamics.
Physical Description:	1 online resource (344 p.).
ISBN:	1839163321 9781839163326

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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.
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650		7	\|a Porous materials \|x Computer simulation \|2 fast
655		0	\|a Electronic books.
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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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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.). text txt rdacontent computer c rdamedia online resource cr rdacarrier 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. Materials Science. bisacsh Computer Simulation. bisacsh COMPUTERS. bisacsh Inorganic. bisacsh Chemistry. bisacsh SCIENCE. bisacsh TECHNOLOGY & ENGINEERING. bisacsh Porous materials Computer simulation fast Electronic books. Jelfs, Kim E. https://id.oclc.org/worldcat/entity/E39PCjKJjPtkX4YQpWYkkHfT9C 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
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. Materials Science. bisacsh Computer Simulation. bisacsh COMPUTERS. bisacsh Inorganic. bisacsh Chemistry. bisacsh SCIENCE. bisacsh TECHNOLOGY & ENGINEERING. bisacsh 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. Materials Science. bisacsh Computer Simulation. bisacsh COMPUTERS. bisacsh Inorganic. bisacsh Chemistry. bisacsh SCIENCE. bisacsh TECHNOLOGY & ENGINEERING. bisacsh Porous materials Computer simulation fast
topic_facet	Porous materials Computer simulation. Materials Science. Computer Simulation. COMPUTERS. Inorganic. Chemistry. SCIENCE. TECHNOLOGY & ENGINEERING. Porous materials Computer simulation Electronic books.
work_keys_str_mv	AT jelfskime computersimulationofporousmaterialscurrentapproachesandfutureopportunities

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