Molecular Modeling and Theory in Chemical Engineering
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Table of contents
- Contentsv
- Contributorsxi
- Prefacexiii
- Chapter 1. Hyperparallel Tempering Monte Carlo and Its Applications1
- I. Introduction1
- II. Methodology3
- III. Applications5
- IV. Discussion and Conclusion18
- References20
- Chapter 2. Theory of Supercooled Liquids and Glasses: Energy Landscape and Statistical Geometry Pers21
- I. Introduction22
- II. The Energy Landscape33
- III. Statistical Geometry and Structure39
- IV. Landscape Dynamics and Relaxation Phenomena50
- V. Thermodynamics60
- VI. Conclusion70
- References72
- Chapter 3. A Statistical Mechanical Approach to Combinatorial Chemistry81
- I. Introduction81
- II. Materials Discovery83
- III. Protein Molecular Evolution97
- IV. Summary117
- References118
- Chapter 4. Fluctuation Effects in Microemulsion Reaction Media123
- I. Introduction123
- II. Reactions in the Bicontinuous Phase127
- III. Reactions in the Droplet Phase136
- References147
- Chapter 5. Molecular Dynamics Simulations of Ion–Surface Interactions with Applications to Plasma149
- I. Introduction149
- II. Use of Molecular Dynamics to Study Ion–Surface Interactions156
- III. Mechanisms of Ion-Assisted Etching161
- IV. Concluding Remarks198
- References199
- Chapter 6. Characterization of Porous Materials Using Molecular Theory and Simulation203
- I. Introduction203
- II. Disordered Structure Models206
- III. Simple Geometric Pore Structure Models218
- IV. Conclusions244
- References246
- Chapter 7. Modeling of Radical–Surface Interactions in the Plasma-Enhanced Chemical Vapor Depositi251
- I. Introduction252
- II. Computational Methodology254
- III. Surface Chemical Reactivity with SiHx Radicals264
- IV. Plasma–Surface Interactions during Silicon Film Growth273
- V. Summary290
- References291
- Chapter 8. Nanostructure Formation and Phase Separation in Surfactant Solutions297
- I. Introduction298
- II. Simulation Details300
- III. Results302
- IV. Discussion308
- V. Conclusions310
- References310
- Chapter 9. Some Chemical Engineering Applications313
- I. Introduction314
- II. Ab Initio Interaction Potentials and Molecular Simulations315
- III. Infinite Dilution Activity Coefficients and Partition Coef.cients from Quantum Mechanical Conti325
- IV. Use of Computational Quantum Mechanics to Improve Thermodynamic Property Predictions from Group335
- V. Use of ab Initio Energy Calculations for Phase Equilibrium Predictions341
- VI. Conclusions347
- References348
- Chapter 10. Car–Parrinello Methods in Chemical Engineering: Their Scope and Potential353
- I. Introduction353
- II. Objectives and Description of This Article355
- III. Objectives of Car–Parrinello Methods and Classes of Problems to Which They Are Best Applicabl356
- IV. Methodology357
- V. Applications370
- VI. Advances in Methodology392
- VII. Concluding Remarks393
- References394
- Chapter 11. Theory of Zeolite Catalysis399
- I. Introduction400
- II. The Rate of a Catalytic Reaction401
- III. Zeolites as Solid Acid Catalysts403
- IV. Theoretical Approaches Applied to Zeolite Catalysis407
- V. Concluding Remarks432
- References433
- Chapter 12. Morphology, Fluctuation, Metastability, and Kinetics in Ordered Block Copolymers439
- I. Introduction439
- II. Anisotropic Fluctuations in Ordered Phases441
- III. Kinetic Pathways of Order–Order and Order–Disorder Transitions445
- IV. The Nature and Stability of Some Nonclassical Phases450
- V. Long-Wavelength Fluctuations and Instabilities452
- VI. Morphology and Metastability in ABC Triblock Copolymers456
- VII. Conclusions460
- References460
- Index465
- Contents of Volumes in this Serial487
In recent years chemical engineers have become increasingly involved in the design and synthesis of new materials and products as well as the development of biological processes and biomaterials. Such applications often demand that product properties be controlled with precision. Molecular modeling, simulating chemical and molecular structures or processes by computer, aids scientists in this endeavor. Volume 28 of Advances in Chemical Engineering presents discussions of theoretical and computational methods as well as their applications to specific technologies.