phase diagram for tetrahydrofuran (THF). The mole fractio...Figure 3.7 The variation of the T–weight % THF phase diagram under isobaric ...Figure 3.8 (a) The P–T phase diagram of DME‐H2O showing the six quadruple po...Figure 3.9 (a) A partial phase diagram for the Xe–neohexane–water system. (b...
4 Chapter 4Figure 4.1 Cady's apparatus for synthesizing gas hydrates at 0 °C. Water and...Figure 4.2 Schematic diagram of apparatus for the deposition of amorphous ic...Figure 4.3 (a) A schematic diagram of the semi‐batch experimental setup desi...Figure 4.4 Schematic of apparatus for the continuous formation of methane hy...Figure 4.5 Schematic of the experimental apparatus utilizing a bubble column...Figure 4.6 Schematic of spray reactor for hydrate production along with a te...Figure 4.7 (a) The setup of Australia's CSIRO flow loop for hydrate formatio...Figure 4.8 THF clathrate hydrate growth apparatus for observing (a) macrosco...Figure 4.9 (a) High‐pressure cell for optical and Raman spectroscopic observ...
5 Chapter 5Figure 5.1 The polygons in the CS‐I, CS‐II, and HS‐III hydrate phases along ...Figure 5.2 Two views of the unit cell structures of the (a) CS‐I, (b) CS‐II,...Figure 5.3 The variation of the CS‐II lattice constant as a function of the ...Figure 5.4 (a) The spherical THF distribution in the large cage of CS‐II dou...Figure 5.5 (a) Methylcyclohexane–methane HS‐III double hydrate, showing two ...Figure 5.6 (a) Ethane molecules in the small and large cages of the CS‐I hyd...Figure 5.7 (a) The two disordered positions of the ethylene oxide guest mole...Figure 5.8 (a) The single‐crystal X‐ray structure of the CS‐II THF+CH3OH cla...Figure 5.9 Hydrogen bonding between cage water molecules and (a) CO2, (b) pi...Figure 5.10 Adjacent D and T cages for: (a) the pure CS‐I Cl2 clathrate hydr...Figure 5.11 View with full symmetry for the distribution of the 2‐propanol m...Figure 5.12 (a) Detailed structure of HS‐III′ (sH′) hydrate showing the alte...Figure 5.13 The (a) TS‐I hydrate phase (bromine) showing the D (gray), T (gr...Figure 5.14 (a) The structure HS‐I unit cell seen in two views. The relation...Figure 5.15 (a) The truncated octahedral Voronoi cell of an atom in the body...Figure 5.16 Frank–Kasper normal coordination polyhedra with 12 (two views), ...Figure 5.17 (a) The Frank–Kasper A‐15 (β‐tungsten) structure squa...Figure 5.18 (a) The Kagomé net oriented in the {111} direction used to const...Figure 5.19 (a) The Kagomé net used to construct the hexagonal Frank–K...Figure 5.20 (a) The Kagomé‐patterned net used to construct the tetragonal Fr...Figure 5.21 (a) The hexagonal unit cell of the Frank–Kasper μ ‐...Figure 5.22 The Schlegel diagrams for the cages seen in the CS‐I, CS‐II, TS‐...Figure 5.23 The layered structure of the CS‐II clathrate hydrates showing th...Figure 5.24 The stacking pattern of the HS‐II and hexagonal
6 Chapter 6Figure 6.1 Cages in amine semi‐clathrate structures in (a) trimethylamine, (...Figure 6.2 The cages observed in the five structures of the tert‐butylamine ...Figure 6.3 The cages in the three cyclo‐butylamine (cBA) semi‐hydrate struct...Figure 6.4 Combined cages observed in salt hydrates. (a) The 54064‐hedron (TFigure 6.5 The T4 cage in TBAB·38H2O along with adjacent DA (light gray) and...Figure 6.6 (a) The layered structure of choline hydroxide·(n‐Pr)4N hydrate, ...Figure 6.7 Strong acid hydrates of (a) the cubic
7 Chapter 7Figure 7.1 Cady's apparatus for measuring the hydration number of gas hydrat...Figure 7.2 The pressure dependence of the hydration number for the clathrate...Figure 7.3 A schematic diagram of the Tian–Calvet heat flow calorimeter used...Figure 7.4 The dependence of the (a) hydration number n and (b) the cage occ...Figure 7.5 The first 129Xe NMR hydrate spectrum recorded was for the xenon d...Figure 7.6 The 13C CP/MAS NMR spectra at –80 °C for the 13C enhanced methane...Figure 7.7 Solid‐state MAS 13C NMR spectra of complex natural gas hydrate. S...Figure 7.8 The Raman spectra of CH4 in the CS‐I clathrate hydrate (with H2O ...Figure 7.9 The temperature–composition phase diagram for ethylene oxide hydr...Figure 7.10 (a) Pairs of σ* and ε/k parameters from the Kihara pot...Figure 7.11 Contours of equal average deviation of 82 experimental hydrate p...Figure 7.12 (a) Schematic representation of multilayers first shell model us...Figure 7.13 The equilibrium pressure–temperature three‐phase diagram of pure...Figure 7.14 (a) The three‐phase equilibrium line of CS‐I methane hydrate (bl...Figure 7.15 The three‐ or four‐phase equilibrium boundary lines plotted as l...Figure 7.16 The three‐ or four‐phase equilibrium boundary lines plotted as l...
8 Chapter 8Figure 8.1 (a) The structure of 3,3‐dimethyl‐2‐butanone (pinacolone) illustr...Figure 8.2 The methane C–water OW RDF for the small (S) D cages and large (L...Figure 8.3 The RDFs of the alcohol guest hydroxyl group atoms (OH and HO) wi...Figure 8.4 Experimental and molecular dynamics predicted values of the (a) c...Figure 8.5 The angular distribution of CO2 guests in T cages of the CS‐I cla...Figure 8.6 The unit cell of CS‐I methane clathrate hydrate. Water molecule j Figure 8.7 (a) The initial configuration of a methane clathrate hydrate phas...Figure 8.8 (a) The distribution of the coherence order for liquid water, cub...Figure 8.9 (a) The Bjerrum L‐ and D‐defects in a hydrogen bonded lattice, wh...Figure 8.10 (a) Velocity autocorrelation function for methane carbon, the CS...Figure 8.11 Decreases in the overall system temperature in NVE simulations o...Figure 8.12 One‐dimensional cuts through the potential energy surfaces for HFigure 8.13 Three‐dimensional wavefunction isosurfaces of p‐H2 in the CS‐II ...Figure 8.14 Three‐dimensional isosurfaces of para‐H2 in the CS‐II clathrate ...
9 Chapter 9Figure 9.1 Examples of Miller indices (hkl) for illustrated planes in a two‐...Figure 9.2 (a) Schematic representation of the Debye–Scherrer geometry for p...Figure 9.3 Diffraction pattern for a powder sample of CS‐I xenon hydrate rec...Figure 9.4 (a) Single‐crystal diffractometer geometry showing the three rota...Figure 9.5 The simulated powder X‐ray diffraction patterns based on single‐c...Figure 9.6 Neutron powder diffraction pattern of CS‐II Kr clathrate hydrate....Figure 9.7 HS‐III tert‐butyl methyl ether (TBME) + CH4 binary clathrate hydr...Figure 9.8 (a) In situ powder X‐ray diffraction profiles, using Cu Kα r...Figure 9.9 Neutron scattering length density map of the (001) plane as obtai...Figure 9.10 Charge density difference distribution changes of the Xe atom fo...Figure 9.11 Distortions in the electron distribution around oxygen atoms for...Figure 9.12 Energy‐dispersive X‐ray diffraction results for (a) single‐cryst...Figure 9.13 (a) The orthorhombic MH‐III methane hydrate inclusion compound o...Figure 9.14 Paris–Edinburgh cell of the type used in the discovery of the hi...Figure 9.15 Pressure–volume data for the sequential transformation of the me...Figure 9.16 Result of Rietveld analysis of neutron diffraction on HS‐III met...Figure 9.17 Schematic of a triple‐axis spectrometer employed for neutron dif...Figure 9.18 (a) Incoherent inelastic neutron scattering (IINS) characterizat...Figure 9.19 IINS data showing the low‐frequency‐coupled modes for a Xe guest...Figure 9.20 Inelastic X‐ray spectra of methane hydrate at selected scatterin...Figure 9.21 (a) Schematic of NRIXS facility at the Advanced Photon Source (A...Figure 9.22 Representative QENS spectrum of methyl fluoride clathrate hydrat...Figure 9.23 A schematic drawing of the Compton scattering spectrometer. The ...Figure 9.24 (a) Experimental Compton profiles J(pz) as a function of momentu...
10 Chapter 10Figure 10.1 (a) Ellipsoidal representation of a shielding tensor indicating ...Figure 10.2 Dipolar Pake doublet powder pattern for a homonuclear ½–½ spin p...Figure 10.3 Conceptual ellipsoid and corresponding NMR line shape for 2H in ...Figure 10.4 Calculated second‐order powder patterns for the central transiti...Figure 10.5 After application of a short duration 90° pulse which rotates th...Figure 10.6