000			05024cam a2200481Mu 4500
001			on1267766366
003			OCoLC
005			20241121072943.0
006			m d
007			cr cnu---unuuu
008			210911s2021 xx o ||| 0 eng d
040			_aEBLCP _beng _cEBLCP _dN$T _dOCLCO _dOCLCF _dMUU _dOCLCQ _dOCLCO _dOCLCL
020			_a1839163321
020			_a9781839163326 _q(electronic bk.)
035			_a3028806 _b(N$T)
035			_a(OCoLC)1267766366
050		4	_aQD575.P67
082	0	4	_a620.1160113 _223
049			_aMAIN
245	0	0	_aComputer simulation of porous materials : _bcurrent approaches and future opportunities / _cedited by Kim Jelfs.
264		1	_aCambridge : _bRoyal Society of Chemistry, _c2021.
300			_a1 online resource (344 p.).
490	1		_aInorganic Materials Series ; _vno. 8
500			_aDescription based upon print version of record.
505	0		_aIntro -- 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		_a1.3.5 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		_a2.3.2 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		_a3.3.2 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		_a4.3 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			_a4.5.1 Modelling Guest Diffusion Using Molecular Dynamics.
520			_aThis 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			_aAdded to collection customer.56279.3
650		0	_aPorous materials _xComputer simulation. _917751
650		7	_aPorous materials _xComputer simulation _2fast _917751
700	1		_aJelfs, Kim E. _917752
758			_ihas work: _aComputer simulation of porous materials (Text) _1https://id.oclc.org/worldcat/entity/E39PCGfVjRVC9XWVCYHqmrx343 _4https://id.oclc.org/worldcat/ontology/hasWork
776	0	8	_iPrint version: _aJelfs, Kim _tComputer Simulation of Porous Materials _dCambridge : Royal Society of Chemistry,c2021 _z9781788019002
830		0	_aInorganic materials series (Royal Society of Chemistry (Great Britain)) ; _vno. 8. _917753
856	4	0	_3EBSCOhost _uhttps://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&db=nlabk&AN=3028806
938			_aProQuest Ebook Central _bEBLB _nEBL6720712
938			_aEBSCOhost _bEBSC _n3028806
994			_a92 _bN$T
999			_c7983 _d7983