Molecular Modeling and Theory on Chemical Engineering Book

	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