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Molecular Simulations of Clathrate Hydrates
8.1 Introduction
8.2 Molecular Simulations
8.3 Structural Characterization of Clathrate Hydrates with Simulations
8.4 Dynamic Characterizations of Guest Motion in Cages
8.5 Simulations of Clathrate Hydrates
8.6 Ab Initio Quantum Mechanical Calculations of Clathrate Hydrates
8.7 Conclusions and Outlook
References
9 X‐ray and Neutron Diffraction and Scattering of Clathrate Hydrates
9.1 Introduction
9.2 Crystallography and X‐ray Diffraction
9.3 Instrumentation
9.4 Structural Characterization with Diffraction Methods
9.5 Neutron Diffraction or Elastic Neutron Scattering
9.6 Inelastic Neutron Scattering
9.7 Inelastic X‐ray Scattering
9.8 Summary
References
10 Characterization of Clathrate Hydrates Using Nuclear Magnetic Resonance Spectroscopy
10.1 Introduction
10.2 NMR Interactions
10.3 Experimental Aspects of NMR Spectroscopy
10.4 The Development of NMR Techniques Over Time
10.5 NMR Powder Line Shapes in Clathrate Hydrates
References
11 Specialized Methods of Nuclear Magnetic Resonance Spectroscopy and Magnetic Resonance Imaging Applied to Characterization of Clathrate Hydrates
11.1 Introduction
11.2 13C MAS NMR in Compositional and Structural Analysis of Gas Hydrates
11.3 129Xe NMR Applications: Other Topics
11.4 Ionic Hydrates
11.5 Clathrate Hydrates and Magnetic Resonance Imaging
References
12 Reorientation and Diffusion in Clathrate Hydrates
12.1 Introduction
12.2 Early Work on Clathrates/Inclusion Compounds
12.3 Dynamics
12.4 Water Dynamics in Ice and Clathrate Hydrates
12.5 Guest Motions
12.6 Summary
References
13 IR and Raman Spectroscopy of Clathrate Hydrates
13.1 Fundamentals and Quantification
13.2 IR Spectroscopy of Clathrate Hydrates
13.3 Raman Spectroscopy of Clathrate Hydrates
13.4 Conclusions
Appendix 3A Raman Peaks of Clathrate Hydrate Guests
References
14 Kinetics of Clathrate Hydrate Processes
14.1 Introduction
14.2 Experimental Measurement of Hydrate Process Rates
14.3 Modeling the Kinetics of Hydrate Nucleation
14.4 Hydrate Phase Transformations
14.5 Metastability
14.6 Kinetic Modifiers
14.7 Molecular Simulations of Clathrate Hydrate Nucleation and Growth
14.8 Concluding Remarks
References
15 Mechanical and Thermal Transport Properties of Clathrate Hydrates
15.1 Introduction
15.2 Theoretical Background
15.3 Mechanical Properties: Acoustic Velocity and Elastic Constants
15.4 Thermal Expansion
15.5 Transport Properties: Thermal Conductivity
15.6 Molecular Dynamics Simulations of Thermal Properties of Clathrate Hydrates
15.7 Summary
References
16 Applications of Clathrate (Gas) Hydrates
16.1 Introduction
16.2 Flow Assurance in Oil and Gas Pipelines
16.3 Natural Gas Energy Recovery from the Earth's Hydrates
16.4 Desalination
16.5 Concentration of Wastewater and Aqueous Organic Solutions
16.6
