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Contributors | xi | |
Preface | xiii | |
Hyperparallel Tempering Monte Carlo and Its Applications | ||
I. | Introduction | 1 |
II. | Methodology | 3 |
III. | Applications | 5 |
IV. | Discussion and Conclusion | 18 |
References | 20 | |
Theory of Supercooled Liquids and Glasses: Energy Landscape and Statistical Geometry Perspectives | ||
I. | Introduction | 22 |
II. | The Energy Landscape | 33 |
III. | Statistical Geometry and Structure | 39 |
IV. | Landscape Dynamics and Relaxation Phenomena | 50 |
V. | Thermodynamics | 60 |
VI. | Conclusion | 70 |
References | 72 | |
A Statistical Mechanical Approach to Combinatorial Chemistry | ||
I. | Introduction | 81 |
II. | Materials Discovery | 83 |
III. | Protein Molecular Evolution | 97 |
IV. | Summary | 117 |
References | 118 | |
Fluctuation Effects in Microemulsion Reaction Media | ||
I. | Introduction | 123 |
II. | Reactions in the Bicontinuous Phase | 127 |
III. | Reactions in the Droplet Phase | 136 |
References | 147 | |
Molecular Dynamics Simulations of Ion-Surface Interactions with Applications to Plasma Processing | ||
I. | Introduction | 149 |
II. | Use of Molecular Dynamics to Study Ion-Surface Interactions | 156 |
III. | Mechanisms of Ion-Assisted Etching | 161 |
IV. | Concluding Remarks | 198 |
References | 199 | |
Characterization of Porous Materials Using Molecular Theory and Simulation | ||
I. | Introduction | 203 |
II. | Disordered Structure Models | 206 |
III. | Simple Geometric Pore Structure Models | 218 |
IV. | Conclusions | 244 |
References | 246 | |
Modeling of Radical-Surface Interactions in the Plasma-Enhanced Chemical Vapor Deposition of Silicon Thin Films | ||
I. | Introduction | 252 |
II. | Computational Methodology | 254 |
III. | Surface Chemical Reactivity with SiH[subscript x] Radicals | 264 |
IV. | Plasma-Surface Interactions during Silicon Film Growth | 273 |
V. | Summary | 290 |
References | 291 | |
Nanostructure Formation and Phase Separation in Surfactant Solutions | ||
I. | Introduction | 298 |
II. | Simulation Details | 300 |
III. | Results | 302 |
IV. | Discussion | 308 |
V. | Conclusions | 310 |
References | 310 | |
Some Chemical Engineering Applications of Quantum Chemical Calculations | ||
I. | Introduction | 314 |
II. | Ab Initio Interaction Potentials and Molecular Simulations | 315 |
III. | Infinite Dilution Activity Coefficients and Partition Coefficients from Quantum Mechanical Continuum Solvation Models | 325 |
IV. | Use of Computational Quantum Mechanics to Improve Thermodynamic Property Predictions from Group Contribution Methods | 335 |
V. | Use of ab Initio Energy Calculations for Phase Equilibrium Predictions | 341 |
VI. | Conclusions | 347 |
References | 348 | |
Car--Parrinello Methods in Chemical Engineering: Their Scope and Potential | ||
I. | Introduction | 353 |
II. | Objectives and Description of This Article | 355 |
III. | Objectives of Car--Parrinello Methods and Classes of Problems to Which They Are Best Applicable | 356 |
IV. | Methodology | 357 |
V. | Applications | 370 |
VI. | Advances in Methodology | 392 |
VII. | Concluding Remarks | 393 |
Appendix A | Further Reading | 393 |
Appendix B | Codes with Capabilities to Perform Car--Parrinello Molecular Dynamics | 394 |
References | 394 | |
Theory of Zeolite Catalysis | ||
I. | Introduction | 400 |
II. | The Rate of a Catalytic Reaction | 401 |
III. | Zeolites as Solid Acid Catalysts | 403 |
IV. | Theoretical Approaches Applied to Zeolite Catalysis | 407 |
V. | Concluding Remarks | 432 |
References | 433 | |
Morphology, Fluctuation, Metastability, and Kinetics in Ordered Block Copolymers | ||
I. | Introduction | 439 |
II. | Anisotropic Fluctuations in Ordered Phases | 441 |
III. | Kinetic Pathways of Order--Order and Order--Disorder Transitions | 445 |
IV. | The Nature and Stability of Some Nonclassical Phases | 450 |
V. | Long-Wavelength Fluctuations and Instabilities | 452 |
VI. | Morphology and Metastability in ABC Triblock Copolymers | 456 |
VII. | Conclusions | 460 |
References | 460 | |
Index | 465 | |
Contents of Volumes in this Serial | 487 |
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