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Computer simulation of porous materials : (Record no. 7983)

MARC details
000 -LEADER
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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