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xv | |
Volumes in Series |
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xvii | |
Preface |
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xxi | |
Symbols |
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xxv | |
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1 | (76) |
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1.1 Introduction: Neutrons and Biological Structures |
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2 | (1) |
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3 | (9) |
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1.2.1 Macromolecular Crystallography |
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3 | (8) |
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1.2.2 Neutron Fiber Diffraction |
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11 | (1) |
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1.3 Small-Angle Neutron Scattering (SANS) |
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12 | (10) |
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1.3.1 SANS Instrumentation |
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13 | (2) |
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15 | (4) |
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1.3.3 Data Processing and Analysis |
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19 | (3) |
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1.4 Neutron Reflectometry |
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22 | (14) |
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1.4.1 Specular and Off-Specular Reflection |
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23 | (1) |
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1.4.2 Grazing-Incidence SANS (GISANS) |
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24 | (1) |
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25 | (1) |
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1.4.4 Experimental Considerations |
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25 | (6) |
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1.4.5 Data Analysis and Refinement |
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31 | (5) |
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36 | (1) |
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1.5.1 Instruments, Data Collection, and Analysis |
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37 | (1) |
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1.5.2 Experimental Considerations |
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37 | (1) |
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1.6 Deuterium Labeling for Biological Structure Determination |
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37 | (8) |
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1.6.1 Protein Deuteration |
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38 | (3) |
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1.6.2 Biopolymer Deuteration |
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41 | (1) |
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1.6.3 Biomembrane and Small Molecule Deuteration |
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41 | (2) |
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1.6.4 Current and Future Deuteration Facilities |
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43 | (2) |
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1.7 Scientific Highlights |
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45 | (20) |
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1.7.1 Neutron Protein Crystallography |
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45 | (7) |
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1.7.2 Fibre Biomaterials and Structural Biopolymers |
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52 | (2) |
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1.7.3 Protein Solution Structures |
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54 | (2) |
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1.7.4 Membrane Structures and Proteins in Membranes |
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56 | (7) |
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1.7.5 Biomedical Applications and Biomaterials |
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63 | (2) |
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65 | (12) |
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65 | (12) |
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2 Dynamics of Biological Systems |
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77 | (58) |
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78 | (2) |
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2.2 Fundamental Aspects and Overview |
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80 | (4) |
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2.2.1 Neutron Spectroscopy Fundamentals to Study Biological Systems |
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80 | (1) |
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2.2.2 Disambiguation of Symbols |
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81 | (1) |
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2.2.3 Collective and Self-Correlation Functions |
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81 | (1) |
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2.2.4 Observable Quantities |
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82 | (1) |
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2.2.5 Past and Present Topics in the Dynamics of Biological Systems |
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83 | (1) |
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2.3 Concepts of Diffusion |
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84 | (12) |
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2.3.1 Diffusion Fundamentals |
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84 | (3) |
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2.3.2 Diffusion in Colloidal Suspensions |
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87 | (4) |
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2.3.3 Diffusion in Confined Geometries |
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91 | (2) |
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2.3.4 Fractional Generalization of the Diffusion Equation |
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93 | (3) |
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2.4 Macromolecules in Aqueous Solutions |
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96 | (5) |
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2.4.1 Center-of-Mass Diffusion |
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96 | (2) |
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2.4.2 Internal Molecular Motions |
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98 | (3) |
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2.5 Numerical Methods: Data Analysis |
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101 | (5) |
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2.5.1 Reducing and Fitting Spectra |
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101 | (2) |
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2.5.2 Modeling of the Solvent Water Contribution |
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103 | (1) |
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2.5.3 Separation of the Rotational and Translational Diffusions |
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103 | (2) |
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2.5.4 Molecular Dynamics Simulations |
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105 | (1) |
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2.6 Spectrometers to Study Biological Dynamics |
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106 | (8) |
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2.6.1 Types of Spectrometers for Biological Dynamics |
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106 | (1) |
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2.6.2 Types of Measurements |
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107 | (1) |
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2.6.3 Recent Advances in Neutron Optics |
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108 | (4) |
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2.6.4 Practical Aspects of Experiments on Biological Samples |
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112 | (2) |
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2.7 Neutron Spectroscopy in the Context of Complementary Methods |
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114 | (2) |
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2.7.1 Dynamic Light Scattering (Visible and X-Ray Photons) and Other Photon Methods |
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114 | (1) |
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2.7.2 Nuclear Magnetic Resonance |
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115 | (1) |
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2.7.3 Fluorescence Correlation Spectroscopy |
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116 | (1) |
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116 | (11) |
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2.8.1 Proteins as Hydrated Powders |
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116 | (2) |
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2.8.2 Proteins in Solution, Crowding, and Cluster Formation |
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118 | (4) |
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122 | (1) |
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2.8.4 Planar Lipid Membranes |
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123 | (1) |
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124 | (2) |
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126 | (1) |
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127 | (8) |
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128 | (7) |
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3 The Structure of Water and Aqueous Systems |
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135 | (78) |
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136 | (10) |
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3.1.1 Water Controversies |
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137 | (3) |
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3.1.2 Water: The Role of Neutron Scattering |
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140 | (5) |
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3.1.3 Scope of This Chapter: What Is Included and What Is Not Included |
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145 | (1) |
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3.2 The Structure of a Liquid and How It Is Measured |
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146 | (17) |
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3.2.1 The Structure of a Liquid |
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146 | (2) |
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3.2.2 The Molecular Pair Correlation Function |
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148 | (2) |
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3.2.3 The Neutron Total Scattering Experiment |
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150 | (7) |
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3.2.4 How the Scattering Data Are Interpreted |
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157 | (6) |
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163 | (16) |
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3.3.1 A Case Study: Ambient Water |
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164 | (5) |
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3.3.2 Beyond the Site-Site Radial Distribution Functions |
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169 | (3) |
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3.3.3 Water Structure: Effect of Temperature and Pressure |
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172 | (7) |
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179 | (11) |
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3.4.1 The Dissimilar Pair, NaCI and KCI |
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180 | (9) |
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3.4.2 Other Studies of Ions in Water |
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189 | (1) |
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3.5 Microheterogeneity in Aqueous Mixtures |
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190 | (8) |
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3.5.1 A Case Study of Alcohol:Water Mixtures |
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191 | (6) |
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197 | (1) |
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198 | (7) |
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199 | (1) |
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3.6.2 Scattering From MCM-41 |
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200 | (3) |
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3.6.3 Using the (100) to Characterize Water in Confinement |
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203 | (2) |
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3.7 Toward Ever Greater Complexity---Some Concluding Remarks |
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205 | (8) |
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207 | (6) |
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4 Ionic Liquids and Neutron Scattering |
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213 | (66) |
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213 | (5) |
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4.2 Structure in Ionic Liquids Systems: Microscopic and Mesoscopic Correlations |
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218 | (39) |
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4.2.1 Structure of Neat Compounds |
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218 | (13) |
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4.2.2 Structure of Binary Mixtures Containing Ionic Liquids |
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231 | (16) |
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4.2.3 Macromolecules and Other Large Scale Aggregates Dissolved in ILs |
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247 | (10) |
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4.3 Relaxation Processes in Ionic Liquid Systems |
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257 | (12) |
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4.4 Conclusion and Perspective |
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269 | (10) |
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270 | (9) |
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279 | (70) |
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5.1 Introduction---Why Neutrons for Catalysis? |
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280 | (3) |
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283 | (6) |
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5.2.1 Design of Experiments |
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283 | (1) |
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284 | (1) |
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285 | (1) |
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5.2.4 Choice of Complementary Methods |
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286 | (1) |
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287 | (2) |
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5.3 Production, Formation and Use of Catalysts |
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289 | (10) |
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5.3.1 Catalyst Supports: Carbons |
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289 | (3) |
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5.3.2 Catalyst Supports: Oxides |
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292 | (1) |
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5.3.3 Fresh Catalysts: Water and OH-Groups |
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292 | (4) |
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5.3.4 Pearlman's Catalyst |
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296 | (1) |
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5.3.5 Catalyst Reduction Step |
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296 | (2) |
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5.3.6 Used Catalysts: Preferential Adsorption |
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298 | (1) |
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5.4 Hydrogenation Catalysts |
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299 | (13) |
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5.4.1 Hydrogen in Supported Nano-Particles |
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299 | (5) |
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5.4.2 Methyls on Pd: Catalyst Deactivation |
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304 | (4) |
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5.4.3 Fuel Cell Catalysts |
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308 | (1) |
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5.4.4 Hydrogenation of Nitriles with Raney® Metals |
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309 | (3) |
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5.5 Catalysts for Commodity Chemicals |
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312 | (26) |
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5.5.1 Methyl Chloride Synthesis |
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312 | (7) |
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5.5.2 Fischer-Tropsch Catalysis |
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319 | (5) |
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5.5.3 Synthesis of Acrylics---Methyl Methacrylate |
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324 | (6) |
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330 | (3) |
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333 | (1) |
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5.5.6 Hydrogen Storage and Production via Oxyhydrides |
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334 | (4) |
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5.6 Outlook: Experimental Limits and New Perspectives |
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338 | (11) |
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5.6.1 Non-Hydrogenous Adsorbates |
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338 | (1) |
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5.6.2 Operando Spectroscopy |
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339 | (1) |
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5.6.3 Homogeneous Catalysis |
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340 | (1) |
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340 | (1) |
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341 | (8) |
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6 Sorbate Dynamics in Zeolite Catalysts |
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349 | (54) |
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6.1 Introducing Zeolite Catalysts |
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349 | (2) |
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6.2 Studying Dynamics in Zeolites |
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351 | (9) |
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6.2.1 Studying Molecular Diffusion in Zeolites |
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351 | (1) |
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6.2.2 Quantifying Translational Diffusion |
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352 | (5) |
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6.2.3 Localized Motions in Zeolites |
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357 | (3) |
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6.3 Complementarity Between QENS and MD Simulations |
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360 | (4) |
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6.3.1 Recent Improvements in MD Simulations |
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361 | (3) |
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6.4 Hydrocarbon Behaviour in MFI Zeolites |
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364 | (17) |
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6.4.1 n-Alkane Diffusion in Silicalite and Na-ZSM-5 |
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364 | (6) |
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6.4.2 Branched Alkane Diffusion in Silicalite and Na-ZSM-5 |
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370 | (7) |
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6.4.3 Localised Hydrocarbon Motions in ZSM-5: Benzene |
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377 | (4) |
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6.5 Hydrocarbon Behaviour in the Faujasite Zeolites |
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381 | (10) |
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6.5.1 Propane Dynamics in NaY |
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381 | (6) |
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6.5.2 Pentane Isomer Dynamics in NaY -- The Levitation Effect |
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387 | (4) |
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6.6 Dynamics of Methanol in Faujasite and MFI Zeolites |
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391 | (7) |
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6.6.1 Localised Motions in ZSM-5 |
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391 | (3) |
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6.6.2 Methanol Diffusion in HY |
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394 | (4) |
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398 | (5) |
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398 | (1) |
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398 | (5) |
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7 Atomic Quantum Dynamics in Materials Research |
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403 | (56) |
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404 | (2) |
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406 | (14) |
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7.2.1 Atoms Are Quantum Objects |
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406 | (4) |
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7.2.2 Epithermal Neutrons Probe the Quantum Character of Atoms |
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410 | (4) |
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7.2.3 Atoms and Their Local Chemical Environment |
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414 | (3) |
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7.2.4 Link to Materials Modeling and Theory |
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417 | (3) |
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7.3 Practice of Spectroscopy With Epithermal Neutrons |
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420 | (12) |
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7.3.1 Anatomy of a Measurement |
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420 | (7) |
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7.3.2 VESUVIO Spectrometer |
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427 | (5) |
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7.4 Whetting Your Appetite for More: Case Studies |
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432 | (14) |
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7.4.1 From Order to Disorder in Water |
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432 | (3) |
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7.4.2 Molecular Intercalation in Nanostructured Media |
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435 | (5) |
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7.4.3 Beyond Hydrogen: From Lithium to Dental Cements |
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440 | (6) |
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7.5 Perspectives and Outlook |
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446 | (13) |
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7.5.1 Current Capabilities and Beyond |
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446 | (3) |
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7.5.2 Tackling Disordered Systems |
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449 | (1) |
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450 | (1) |
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A.1 Position Uncertainty for a Particle in a Box |
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451 | (1) |
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451 | (1) |
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A.3 Position and Momentum Uncertainties for an Ensemble of Quantum Particles |
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451 | (1) |
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452 | (1) |
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453 | (6) |
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459 | (88) |
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460 | (5) |
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8.1.1 Soft Condensed Matter |
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460 | (2) |
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8.1.2 Energy Related to Soft Matter |
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462 | (1) |
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463 | (1) |
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463 | (2) |
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8.2 Basic Theory of Neutron Scattering for Soft Condensed Matter |
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465 | (9) |
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8.2.1 Scattering Vector and Scattering Intensity |
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465 | (1) |
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8.2.2 Coherent Scattering and Incoherent Scattering |
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466 | (2) |
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8.2.3 Elastic Scattering and Inelastic Scattering |
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468 | (1) |
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8.2.4 Scattering Length Density |
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468 | (2) |
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8.2.5 Scattering Length Density Distribution Function and Correlation Function |
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470 | (1) |
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470 | (1) |
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8.2.7 Multiple Scattering and Background Scattering |
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471 | (3) |
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8.3 Neutron Scattering Instruments and Methodologies |
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474 | (10) |
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8.3.1 Small-Angle Neutron Scattering (SANS) |
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474 | (4) |
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8.3.2 Neutron Reflectivity (NR) |
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478 | (3) |
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8.3.3 Inelastic Neutron Scattering (INS) |
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481 | (3) |
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484 | (7) |
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8.4.1 Polymer and Neutron Scattering |
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484 | (2) |
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8.4.2 Scattering Functions of Polymeric Systems |
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486 | (5) |
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491 | (9) |
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8.5.1 Scattering Functions of Polymer Gels: Effects of Cross-Linking |
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491 | (4) |
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495 | (3) |
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498 | (2) |
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8.6 Breakthrough Works in Polymer Sciences |
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500 | (8) |
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8.6.1 Size of Polymer Chains |
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500 | (1) |
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8.6.2 Critical Phenomena in Polymer Blends |
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501 | (2) |
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8.6.3 Quantum-Phase Separation of Isotope Blends |
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503 | (1) |
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8.6.4 Direct Observation of Reptation Motion of Molten Polymer by Spin Echo Spectroscopy |
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503 | (2) |
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8.6.5 Order-Disorder Transition of Block Copolymer Thin Films |
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505 | (1) |
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8.6.6 Volume Phase Transition of Polymer Gels |
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505 | (1) |
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8.6.7 Contrast Variation SANS on Surfactant Effects of Block Copolymers |
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506 | (2) |
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508 | (10) |
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508 | (1) |
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8.7.2 Kinetics of Amphiphilic Molecules in Lipid Vesicles |
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509 | (1) |
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8.7.3 Shish-Kebab Structure |
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510 | (1) |
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8.7.4 Structure Formation of Ion-Pair and Salt |
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511 | (1) |
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511 | (7) |
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8.8 Future Directions of Neutron Scattering in Soft Condensed Matter |
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518 | (29) |
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8.8.1 High-Resolution/High-Brilliance SANS |
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518 | (1) |
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8.8.2 Complementary SANS and SAXS |
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518 | (1) |
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8.8.3 Computational-Science-Aided Neutron Scattering |
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519 | (3) |
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8.8.4 High-Pressure Experiments |
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522 | (4) |
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526 | (4) |
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Appendix A Scattering Functions of Spheres With Interparticle Interactions |
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530 | (1) |
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A.1 Scattering Function of Isolated Spheres |
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530 | (1) |
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A.2 Interparticle Interference |
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530 | (1) |
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A.3 Debye Equation for Spherical Systems |
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530 | (1) |
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531 | (1) |
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A.5 Ornstein-Zernike Function |
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531 | (2) |
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A.6 Percus-Yevick Equation |
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533 | (1) |
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A.7 Modified Percus-Yevick Equation |
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534 | (1) |
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A.8 Hayter-Penfold Equation |
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535 | (1) |
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A.9 Freltoft-Kjems-Sinha Equation |
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536 | (1) |
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Appendix B Contrast Variation |
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537 | (1) |
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B.1 Two-Component Systems |
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537 | (1) |
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B.2 Multicomponent Systems |
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537 | (1) |
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B.3 Contrast Matching Method |
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537 | (1) |
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B.4 Contrast Variation Method |
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538 | (1) |
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B.5 Physical Meaning of the Partial Structure Factor |
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539 | (1) |
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540 | (7) |
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9 Ionic Conductors and Protonics |
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547 | (36) |
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547 | (3) |
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550 | (2) |
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9.2.1 Proton Conducting Oxides/Perovskites |
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551 | (1) |
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9.2.2 Mechanisms of Proton Diffusion |
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552 | (1) |
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552 | (4) |
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9.3.1 Oxide-Ion Conducting Oxides |
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554 | (1) |
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9.3.2 Mechanisms of Oxide-Ion Diffusion |
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555 | (1) |
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556 | (3) |
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9.4.1 Role/Capacity of Neutron Scattering |
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556 | (1) |
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9.4.2 Neutron Scattering and Computer Simulations |
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557 | (2) |
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559 | (16) |
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9.5.1 Neutron Diffraction |
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559 | (4) |
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9.5.2 Neutron Reflectivity |
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563 | (1) |
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9.5.3 Inelastic Neutron Scattering |
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564 | (4) |
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9.5.4 Quasielastic Neutron Scattering |
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568 | (5) |
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9.5.5 Case Studies on Other Structure Types |
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573 | (2) |
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575 | (8) |
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576 | (1) |
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Abbreviations of Commonly Used Words in Alphabetical Order |
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576 | (1) |
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576 | (7) |
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10 High-Temperature Levitated Materials |
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583 | (54) |
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583 | (2) |
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10.2 Theoretical Background/Data Analysis |
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585 | (5) |
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585 | (2) |
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587 | (3) |
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10.3 Neutron Scattering Instruments |
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590 | (2) |
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10.3.1 For WANS Experiments |
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590 | (1) |
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10.3.2 For QENS Experiments |
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591 | (1) |
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10.4 Levitation Techniques |
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592 | (12) |
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10.4.1 Aerodynamic Levitation (CNL) |
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593 | (6) |
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10.4.2 Electromagnetic Levitation (EML) |
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599 | (2) |
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10.4.3 Electrostatic Levitation (ESL) |
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601 | (3) |
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10.4.4 Temperature Measurements |
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604 | (1) |
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10.5 Structural Investigations |
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604 | (16) |
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10.5.1 Study of Metallic Melts |
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604 | (8) |
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10.5.2 Study of Oxide Melts |
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612 | (8) |
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10.6 Dynamical Investigations |
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620 | (10) |
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10.6.1 Study of Metallic Melts Using EML |
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620 | (5) |
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10.6.2 Study of Metallic Melts Using ESL |
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625 | (1) |
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10.6.3 Experiments Using CNL |
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626 | (4) |
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10.7 Conclusion and Perspectives |
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630 | (7) |
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632 | (1) |
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632 | (5) |
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11 High-Pressure Neutron Science |
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637 | (46) |
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637 | (2) |
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11.2 High-Pressure Instrumentation |
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639 | (9) |
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11.2.1 The Beginnings of High-Pressure Instrumentation |
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639 | (3) |
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11.2.2 The Diamond Anvil Cell (DAC) |
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642 | (2) |
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11.2.3 The Rise of Synchrotrons |
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644 | (2) |
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11.2.4 Neutron Instrumentation at High Pressure |
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646 | (2) |
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11.3 Data Reduction Considerations for High Pressure Cells |
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648 | (5) |
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11.3.1 The Cell Background |
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649 | (1) |
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650 | (3) |
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11.4 High-Pressure Neutron Facilities |
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653 | (11) |
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654 | (3) |
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11.4.2 Spallation Sources |
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657 | (5) |
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11.4.3 The European Spallation Source |
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662 | (2) |
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11.5 High-Pressure Neutron Science |
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664 | (8) |
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11.5.1 Biological Systems |
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664 | (2) |
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11.5.2 Chemistry and Materials Science |
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666 | (6) |
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11.6 Other Future Applications of High Pressure |
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672 | (3) |
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675 | (8) |
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675 | (1) |
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676 | (7) |
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12 Engineering Applications |
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683 | |
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683 | (4) |
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12.2 Residual Stress Measurements |
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687 | (14) |
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12.2.1 Principle of Strain Measurements |
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689 | (2) |
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12.2.2 Enhanced Capability of Deep Penetration by Neutron Diffraction |
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691 | (1) |
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12.2.3 Practical Issues in Neutron-Diffraction Measurements of Residual Stresses |
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692 | (2) |
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12.2.4 Examples of Engineering Applications |
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694 | (7) |
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12.3 In-Situ Study of Deformation and Phase Transformation |
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701 | (17) |
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12.3.1 Experimental Considerations |
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702 | (2) |
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704 | (14) |
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12.4 Small-Angle Neutron Scattering |
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718 | (11) |
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12.4.1 Measurement Theory |
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718 | (1) |
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12.4.2 Practical Aspects of Analysis in Metals and Alloys |
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719 | (4) |
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12.4.3 Which Form Factor to Use? |
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723 | (1) |
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12.4.4 Quantitative Evaluation of Volume Fraction---Importance of Scattering Length Density |
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724 | (1) |
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12.4.5 Magnetic Scattering and "A" Value in Steel |
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725 | (1) |
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12.4.6 Another Way to Use Different Contrast: Combination of SANS and SAXS |
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726 | (2) |
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12.4.7 Further Expansion of SANS as a Daily Tool With a Compact Neutron Source |
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728 | (1) |
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729 | |
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730 | (1) |
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730 | (9) |
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739 | |