Dunne / Manos Adsorption and Phase Behaviour in Nanochannels and Nanotubes

1. Auflage 2009
ISBN: 978-90-481-2481-7
Verlag: Springer Netherlands
Format: PDF
Kopierschutz: 1 - PDF Watermark

E-Book, Englisch, 295 Seiten

Channels of nanotubular dimensions exist in a variety of materials (examples are carbon nanotubes and the nanotubular channels of zeolites and zeotypes) and show promise for numerous applications due to their unique properties. One of their most important properties is their capacity to adsorb molecules and these may exist in a variety of phases. 'Adsorption and Phase Behaviour in Nanochannels and Nanotubes' provides an excellent review of recent and current work on adsorption on nanometerials. It is an impressive collection of papers dealing with the adsorption and phase behaviour in nanoporous materials from both experimental and theoretical perspectives. 'Adsorption and Phase Behaviour in Nanochannels and Nanotubes' focuses on carbon nanotubes as well as zeolites and related materials.

Autoren/Hrsg.

Dunne, Lawrence J.

Manos, George

Inhaltsverzeichnis

1;Preface;6
2;Contents;8
3; Contributors;10
4;1 Perspective and Introduction to Adsorption and Phase Behaviour in Nanochannels and Nanotubes;12
4.1;1.1 Background;12
4.2;1.2 Future Speculations;18
5;2 Molecular Simulation of Adsorption in Zeolites and Carbon Nanotubes;20
5.1;2.1 Introduction;20
5.2;2.2 Computational Approaches;22
5.3;2.3 Adsorption of Pure Components in Zeolites;26
5.4;2.4 Adsorption of Mixtures in Zeolites;32
5.5;2.5 Adsorption in Carbon Nanotubes (CNTs);38
5.6;2.6 Concluding Remarks;42
5.7;References;43
6;3 Molecular Simulation of Adsorption of Gases on Nanotubes;52
6.1;3.1 Introduction;52
6.2;3.2 Intermolecular Potentials;53
6.2.1;3.2.1 Fluid Force Fields;53
6.2.2;3.2.2 Effect of the Details of the Potential Models on the Adsorption Isotherms;54
6.2.3;3.2.3 Potentials for Carbon Nanotubes;56
6.2.4;3.2.4 Effect of Charge Anisotropy;58
6.3;3.3 Simulation Methods;58
6.3.1;3.3.1 Grand Canonical Monte Carlo;59
6.3.2;3.3.2 Molecular Simulation;61
6.3.3;3.3.3 Gibbs Ensemble Monte Carlo;62
6.4;3.4 Adsorption of Fluids;63
6.4.1;3.4.1 Hydrogen;63
6.4.2;3.4.2 Methane and Noble Gases;64
6.4.3;3.4.3 CO 2 and Other Quadrupolar Fluids;64
6.4.4;3.4.4 Water;65
6.4.5;3.4.5 Meso and Macro Molecules;66
6.5;3.5 Exohedral Adsorption;67
6.6;3.6 Nanohorns;70
6.7;3.7 Summary and Perspectives;71
6.8;References;71
7;4 Molecular Computations of Adsorption in Nanoporous Materials;79
7.1;4.1 Introduction;79
7.2;4.2 Zeolites;81
7.2.1;4.2.1 Light Gases;81
7.2.2;4.2.2 Alkanes and Alkenes;82
7.2.3;4.2.3 Aromatics;83
7.2.4;4.2.4 Cation-Exchanged Zeolites;84
7.3;4.3 Carbonaceous Materials;85
7.3.1;4.3.1 Activated Carbons;87
7.3.2;4.3.2 Carbon Nanotubes;88
7.3.3;4.3.3 H 2 Storage;90
7.4;4.4 Hybrid Frameworks;92
7.4.1;4.4.1 Light Gases;92
7.4.2;4.4.2 CO 2 Storage;94
7.4.3;4.4.3 H 2 Storage;94
7.4.4;4.4.4 New Hybrid Frameworks;96
7.5;4.5 Outlook;96
7.6;References;99
8;5 Polymers in Nanotubes;111
8.1;5.1 Introduction;111
8.2;5.2 Infiltration of Polymers in Nanotubes;112
8.3;5.3 Structural and Dynamical Deviation of Confined Amorphous Polymers;115
8.3.1;5.3.1 Random Chain Conformation Along Rod Axes;115
8.3.2;5.3.2 Weaker Dependence on Molecular Weight in Dynamics;117
8.3.3;5.3.3 Instability in Nanotubular Structure;119
8.4;5.4 Size-Dependent Crystallization and Preferential Orientation;121
8.4.1;5.4.1 Size Dependence on Crystallization Behavior;121
8.4.2;5.4.2 Preferential Orientation of Conductive Polymers;123
8.5;5.5 Confinement-Induced Phase Behavior of Block Copolymers;123
8.5.1;5.5.1 Lamella-Forming BCPs;126
8.5.2;5.5.2 Cylinder-Forming BCPs;126
8.5.3;References;127
9;6 Statistical Mechanical Lattice Model Studies of Adsorption in Nanochannels Treated by Exact Matrix Methods;130
9.1;6.1 Introduction;130
9.2;6.2 Benzene Adsorption;132
9.2.1;6.2.1 One-Dimensional Lattice Model of Benzene in Silicalite;133
9.2.2;6.2.2 Exact Matrix Method for Constant Pressure Partition Function;134
9.2.3;6.2.3 Calculation Procedure;137
9.2.4;6.2.4 Numerical Results and Discussion;137
9.3;6.3 Exact Statistical Mechanical Lattice Model of Commensurate Transitions of Alkanes Adsorbed in Silicalite;139
9.3.1;6.3.1 One-Dimensional Lattice Model of Linear Alkanes in Silicalite;140
9.3.2;6.3.2 Constant Pressure Partition Function;142
9.3.3;6.3.3 Numerical Results and Discussion;143
9.4;6.4 Statistical Mechanical Lattice Models of Endohedral and Exohedral Xenon Adsorption in Carbon Nanotubes and Comparison with Monte Carlo Simulation;146
9.4.1;6.4.1 Matrix Method for Grand Partition Function for Endohedral Adsorption;148
9.4.2;6.4.2 Lattice Model of Exohedral Xenon Adsorption;150
9.4.3;6.4.3 Theoretical Isotherms for Xenon Adsorption in Carbon Nanotubes;151
9.4.4;References;152
10;7 Monte Carlo Simulation and Lattice Model Studies of Adsorption of Methane, Ethane, Carbon Dioxide and Their Binary and Ternary Mixtures in the Silicalite Zeolite;155
10.1;7.1 Introduction;155
10.2;7.2 Monte Carlo Simulations of Mixtures in Silicalite;159
10.3;7.3 Adsorption Isotherms of Binary Mixtures;161
10.3.1;7.3.1 Carbon Dioxide--Methane Mixtures;163
10.3.2;7.3.2 Carbon Dioxide--Ethane Mixtures;165
10.3.3;7.3.3 Methane--Ethane Mixtures;166
10.4;7.4 Adsorption Isotherms of Ternary Mixtures;168
10.4.1;7.4.1 Methane--Ethane--Carbon Dioxide Mixtures;169
10.5;7.5 One-Dimensional Lattice Model of Small AlkaneCarbon dioxide Binary Mixtures in Silicalite;171
10.5.1;7.5.1 Exact Matrix Method for Mixture Grand Partition Function;172
10.5.2;7.5.2 Numerical Results and Discussion;174
10.5.3;References;175
11;8 Molecular Packing-Induced Selectivity Effects in Liquid Adsorption in Zeolites;178
11.1;8.1 Introduction;178
11.2;8.2 Adsorption of n -Alkanes on Non-porous and Porous Solids;180
11.2.1;8.2.1 Effect of Degree of Pore Filling: Gas Phase Versus Liquid Phase;182
11.2.2;8.2.2 Effect of Pore Size;186
11.3;8.3 Molecular Packing Effects in Liquid Phase Adsorption;190
11.3.1;8.3.1 Chain Length-Induced Selectivity Reversal in ZSM-5;191
11.3.2;8.3.2 Packing Effects in the Adsorption of Alkanes/Alkenes/Aromatics;193
11.3.3;8.3.3 Cage and Window Effects in Liquid Phase Adsorption;194
11.4;8.4 Conclusions;196
11.5;References;196
12;9 Macroscopic Measurement of Adsorption and Diffusion in Zeolites;201
12.1;9.1 Introduction;201
12.2;9.2 The Window Effect or Resonant Diffusion;205
12.3;9.3 Volumetric/Piezometric Method: A Closed System;208
12.4;9.4 Transient Analysis of Products (TAP) Method: A Flow System;211
12.5;9.5 Equilibrium Control;213
12.6;9.6 Conclusions;215
12.7;References;216
13;10 VaporLiquid Equilibrium;219
13.1;10.1 Introduction;219
13.2;10.2 Molecular Model;221
13.3;10.3 Grand Canonical Monte Carlo Adsorption Desorption Isotherms;225
13.4;10.4 Local Density Profiles;230
13.5;10.5 Coexistence Properties in Heterogeneous Tubular Pores: The Generalized Gibbs Ensemble;235
13.5.1;10.5.1 The Algorithm;235
13.5.2;10.5.2 Simulation Results;236
13.6;10.6 Conclusion;239
13.7;References;240
14;11 Structuring and Behaviour of Water in Nanochannels and Confined Spaces;247
14.1;11.1 Introduction;247
14.2;11.2 Bulk Properties of Water;248
14.3;11.3 Interfacial Properties of Water;248
14.3.1;11.3.1 Interactions;249
14.3.2;11.3.2 Non-polar Surfaces ;249
14.3.3;11.3.3 Polar Surfaces and Hysteresis hysteresis ;250
14.4;11.4 Effect of Confinement on the Properties of Water;250
14.5;11.5 Effect of the Surface on the Properties of the Confined Water;253
14.5.1;11.5.1 Interfacial Water ;253
14.5.2;11.5.2 Hydrophobic Confinement;254
14.5.3;11.5.3 Hydrophilic Confinement;255
14.5.4;11.5.4 The Fragile-to-Strong Transition;256
14.5.5;11.5.5 Phase Changes ;257
14.6;11.6 Conclusions;258
14.7;References;258
15;12 Freezing and Melting in Nanopores;262
15.1;12.1 Introduction;262
15.2;12.2 Crystallization Behavior in Nanopores;263
15.2.1;12.2.1 Nucleation-Dominant Crystallization;263
15.2.2;12.2.2 Alteration of Crystallization Kinetics Under Nanoconfinement;265
15.3;12.3 Preferential Crystal Orientation in Nanopores;268
15.4;12.4 Melting Behavior in Nanopores;272
15.4.1;12.4.1 Melting Temperature Depression;272
15.4.2;12.4.2 Size-Dependent Heat of Fusion;275
15.4.3;References;276
16;13 Elasticity Theory for Graphene Membranes;278
16.1;13.1 Introduction;278
16.2;13.2 Elasticity Theory for Graphene;279
16.2.1;13.2.1 Interatomic Force Field Model for Graphene sp 2 Bonds;279
16.2.2;13.2.2 Geometry of Two-Dimensional Manifolds;280
16.2.3;13.2.3 Nonlinear Elasticity Theory;281
16.2.3.1;13.2.3.1 Elastic Energy Density;281
16.2.3.2;13.2.3.2 Dynamic Equations of Motion;285
16.3;13.3 Applications of the Elasticity Theory;289
16.3.1;13.3.1 Comparison with Experiments;289
16.3.2;13.3.2 Elastostatic Response of Graphene;289
16.3.3;13.3.3 Elastodynamic Response of Graphene;292
16.4;13.4 Conclusions;294
16.5;References;294
17;Index;297