Computer simulation of porous materials : (Record no. 7983)
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000 -LEADER | |
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fixed length control field | 05024cam a2200481Mu 4500 |
001 - CONTROL NUMBER | |
control field | on1267766366 |
003 - CONTROL NUMBER IDENTIFIER | |
control field | OCoLC |
005 - DATE AND TIME OF LATEST TRANSACTION | |
control field | 20241121072943.0 |
006 - FIXED-LENGTH DATA ELEMENTS--ADDITIONAL MATERIAL CHARACTERISTICS--GENERAL INFORMATION | |
fixed length control field | m d |
007 - PHYSICAL DESCRIPTION FIXED FIELD--GENERAL INFORMATION | |
fixed length control field | cr cnu---unuuu |
008 - FIXED-LENGTH DATA ELEMENTS--GENERAL INFORMATION | |
fixed length control field | 210911s2021 xx o ||| 0 eng d |
040 ## - CATALOGING SOURCE | |
Original cataloging agency | EBLCP |
Language of cataloging | eng |
Transcribing agency | EBLCP |
Modifying agency | N$T |
-- | OCLCO |
-- | OCLCF |
-- | MUU |
-- | OCLCQ |
-- | OCLCO |
-- | OCLCL |
020 ## - INTERNATIONAL STANDARD BOOK NUMBER | |
International Standard Book Number | 1839163321 |
020 ## - INTERNATIONAL STANDARD BOOK NUMBER | |
International Standard Book Number | 9781839163326 |
Qualifying information | (electronic bk.) |
035 ## - SYSTEM CONTROL NUMBER | |
System control number | 3028806 |
-- | (N$T) |
035 ## - SYSTEM CONTROL NUMBER | |
System control number | (OCoLC)1267766366 |
050 #4 - LIBRARY OF CONGRESS CALL NUMBER | |
Classification number | QD575.P67 |
082 04 - DEWEY DECIMAL CLASSIFICATION NUMBER | |
Classification number | 620.1160113 |
Edition number | 23 |
049 ## - LOCAL HOLDINGS (OCLC) | |
Holding library | MAIN |
245 00 - TITLE STATEMENT | |
Title | Computer simulation of porous materials : |
Remainder of title | current approaches and future opportunities / |
Statement of responsibility, etc | edited by Kim Jelfs. |
264 #1 - | |
-- | Cambridge : |
-- | Royal Society of Chemistry, |
-- | 2021. |
300 ## - PHYSICAL DESCRIPTION | |
Extent | 1 online resource (344 p.). |
490 1# - SERIES STATEMENT | |
Series statement | Inorganic Materials Series ; |
Volume number/sequential designation | no. 8 |
500 ## - GENERAL NOTE | |
General note | Description based upon print version of record. |
505 0# - FORMATTED CONTENTS NOTE | |
Formatted contents note | 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# - FORMATTED CONTENTS NOTE | |
Formatted contents note | 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# - FORMATTED CONTENTS NOTE | |
Formatted contents note | 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# - FORMATTED CONTENTS NOTE | |
Formatted contents note | 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# - FORMATTED CONTENTS NOTE | |
Formatted contents note | 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 ## - GENERAL NOTE | |
General note | 4.5.1 Modelling Guest Diffusion Using Molecular Dynamics. |
520 ## - SUMMARY, ETC. | |
Summary, etc | 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. |
590 ## - LOCAL NOTE (RLIN) | |
Local note | Added to collection customer.56279.3 |
650 #0 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
Topical term or geographic name as entry element | Porous materials |
General subdivision | Computer simulation. |
9 (RLIN) | 17751 |
650 #7 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
Topical term or geographic name as entry element | Porous materials |
General subdivision | Computer simulation |
Source of heading or term | fast |
9 (RLIN) | 17751 |
700 1# - ADDED ENTRY--PERSONAL NAME | |
Personal name | Jelfs, Kim E. |
9 (RLIN) | 17752 |
758 ## - | |
-- | has work: |
-- | Computer simulation of porous materials (Text) |
-- | https://id.oclc.org/worldcat/entity/E39PCGfVjRVC9XWVCYHqmrx343 |
-- | https://id.oclc.org/worldcat/ontology/hasWork |
776 08 - ADDITIONAL PHYSICAL FORM ENTRY | |
Display text | Print version: |
Main entry heading | Jelfs, Kim |
Title | Computer Simulation of Porous Materials |
Place, publisher, and date of publication | Cambridge : Royal Society of Chemistry,c2021 |
International Standard Book Number | 9781788019002 |
830 #0 - SERIES ADDED ENTRY--UNIFORM TITLE | |
Uniform title | Inorganic materials series (Royal Society of Chemistry (Great Britain)) ; |
Volume number/sequential designation | no. 8. |
9 (RLIN) | 17753 |
856 40 - ELECTRONIC LOCATION AND ACCESS | |
Materials specified | EBSCOhost |
Uniform Resource Identifier | <a href="https://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&db=nlabk&AN=3028806">https://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&db=nlabk&AN=3028806</a> |
938 ## - | |
-- | ProQuest Ebook Central |
-- | EBLB |
-- | EBL6720712 |
938 ## - | |
-- | EBSCOhost |
-- | EBSC |
-- | 3028806 |
994 ## - | |
-- | 92 |
-- | N$T |
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