Molecular modeling and theory in chemical engineering / edited by Arup Chakraborty.

Hyperparallel Tempering Monte Carlo and Its Applications
Qiliang Yan and Juan J. de Pablo
Introduction
Methodology
Applications
A. Lennard-Jones Fluid
B. Primitive Model Electrolyte Solutions
C. Homopolymer Solutions and Blends
D. Semiflexible Polymers and Their Blends with Flexible Polymers
E. Block Copolymers and Random Copolymers
Discussion and Conclusion
References
Theory of Supercooled Liquids and Glasses:
Energy Landscape and Statistical
Geometry Perspectives
Pablo G. Debenedetti, Frank H. Stillinger, Thomas M. IkusKETT,
AND Catherine P. Lewis
Introduction
A. Phenomenology of Vitrification by Supercooling
B. Open Questions
C. Structure of This Article
The Energy Landscape
Statistical Geometry and Structure
A. Void Geometry and Connections to the Energy Landscape
B. Quantifying Molecular Disorder in Equilibrium and Glassy Systems
Landscape Dynamics and Relaxation Phenomena
Thermodynamics
I. Introduction
11. Materials Discovery
A. The Space of Variables
B. Library Design and Redesign
C. Searching the Variable Space by Monte Carlo
D. The Simplex of Allowed Compositions
E. Signiricance of Sampling
E The Random Phase Volume Model
G. Several Monte Carlo Protocols
H. Effectiveness of the Monte Carlo Strategies
I. Aspects of Further Development
III. Protein Molecular Evolution
A. What Is Protein Molecular Evolution?
B. Background on Experimental Molecular Evolution
C. The Generalized NK Model
D. Experimental Conditions and Constraints
E. Several Hierarchical Evolution Protocols
F. Possible Experimental Implementations
G. Life Has Evolved to Evolve
H. Natural Analogs of These Protocols
I. Concluding Remarks on Molecular Evolution
IV. Summary
References
Fluctuation Effects In Micrcemulsion Reaction Media
Venkat Ganesan and Glenn H. Fredrickson
1. Introduction
II. Reactions in the Bicontinuous Phase
A. Diffusion Equations
B. Objectives
C. Mean-Field Analysis
D. Renormalization Group Theory
£. Discussion
F. Summary
III. Reactions in the Droplet Phase
A. Outline
B. Fluctuations of the Droplet Phase
C. Diffusion Equation and Perturbation Expansion
D. Consideration of Temporal Regimes
E. Intermediate Times
F. Short Time Regime
G. Effect of the P^clet Number
H. Discussion .
I. Other Effects
J. Summary
References .
Molecular Dynamics Simulations of Ion-Surface
Interactions with Applications to Plasma Processing
David B. Graves and Cameron F. Abrams
I. Introduction
A. Plasma Processing
B. Length Scales in Plasma Processing
C. The Nature of Plasma-Surface Interactions
D. Ion-Surface Interactions in Plasma Processing
II. Use of Molecular Dynamics to Study Ion-Surface Interactions
A. Simulation Procedure
II. Mechanisms of Ion-Assisted Etching
A. Experimental Studies of Ion-Assisted Etching Mechanisms
B. Molecular Dynamics Studies of Ion-Assisted Etching Mechanisms
C. Ion-Surface Scattering Dynamics
D. Ion-Surface Interactions with both Deposition and Etching: CF3/Si
[V. Concluding Remarks
References
Characterization of Porous Materials Using
Moiecuiar Theory and Simulation
Christian M. Lastoskie and Keith E. Gubbins
I. Introduction
II. Disordered Structure Models
A. Porous Glasses
B. Microporous Carbons
C. Xerogels
D. Templated Porous Materials
III. Simple Geometric Pore Structure Models
A. Molecular Simulation Adsorption Models
B. Density Functional Theory Adsorption Models
c. Semiempirical Adsorption Models
D. Classical Adsorption Models
IV. Conclusions
References
Modeling of Radical-Surface Interactions in the
Plasma-Enhanced Chemical Vapor Deposition
of Silicon Thin Films
Dimitrios Maroudas
I. Introduction
II. Computational Methodology
A. TTie Hierarchical Approach
B. Density-Functional Hieory
C. Empirical Description of Intcidiuimc mieraciions
D. Methods of Surface Preparation
Methods of Surface Characterization and Reaction Analysis
III. Surface Chemical Reactivity with SiH, Radicals
A. Structure of Crystalline and Amorphous Silicon Surfaces
B. Interactions of SiH^ Radicals with Crystalline Silicon Surfaces
C. Interactions of SiH^ Radicals with Surfaces of Amorphous
Silicon Films
IV. Plasma-Surface Interactions during Silicon Film Growth
A. Surface Chemical Reactions during Film Growth
B. Mechanism of Amorphous Silicon Film Growth . .
C. Surface Evolution and Film Structural Characterization . .
D. Film Surface Composition and Comparison with Experiment
E. The Role of the Dominant Deposition Precursor
F. The Role of Chemically Reactive Minority Species
V. Summary
References
Nanostructure Formation and Phase Separation
in Surfactant Soiutions
Sanat K. Kumar, M. Antonio Floriano,
AND Athanassios Z. Panagiotopoulos
I. Introduction
II. Simulation Details
A. Models and Methods
B. Some Methodological Issues
III. Results
A. Homopolymer Chains
B. Role of Different Interaction Sets
IV Discussion
Some Chemical Engineering Applications
of Quantum Chemical Calculations
Stanley I. Sandler, Amadeu K. Sum, and Shiang-Tai Lin
I. Introduction
II. Ab Initio Interaction Potentials and Molecular Simulations
III. Infinite Dilution Activity Coefficients and Partition Coefficients from
Quantum Mechanical Continuum Solvation Models
IV. Use of Computational Quantum Mechanics to Improve Thermodynamic
Property Predictions from Group Contribution Methods
V. Use of ab Initio Energy Calculations for Phase Equilibrium Predictions
VI. Conclusions
References
Car-Parrlnello Methods In Chemical Engineering:
Their Scope and Potential
Bernhardt L. IkouT
I. Introduction
II. Objectives and Description of This Article
III. Objectives of Car-Parrinello Methods and Classes of Problems to Which
They Are Best Applicable
IV. Methodology
A. Classical Molecular Dynamics
B. Density-Functional Theory
C. Choice of Model and Solution of the Equations Using Plane-Wave
Basis Sets and the Pseudopotential Method
D. Car-Parrinello Molecular Dynamics
V. Applications
A. Gas-Phase Processes
B. Processes in Bulk Materials
C. Properties of Liquids, Solvation, and Reactions in Liquids
D. Heterogeneous Reactions and Processes on Surfaces . .
E. Phase Transitions
F. Processes in Biological Systems
VI. Advances in Methodology
VII. Concluding Remarks
Appendix A: Further Reading
Appendix B: Codes with Capabilities to Perform Car-Parrinello
Molecular Dynamics
References
Theory of Zeolite Catalysis
R. A. VAN Santen and X. Rozanska
I. Introduction
II. The Rate of a Catalytic Reaction
III. Zeolites as Solid Acid Catalysts
IV. Theoretical Approaches Applied to Zeolite Catalysis
A. Simulation of Alkane Adsorption and Diffusion .
B. Hydrocarbon Activation by Zeolitic Protons
C. Kinetics
V. Concluding Remarks
References
Morphology, Fluctuation, Metastability,
and Kinetics in Ordered Block Copolymers
Zhen-Gang Wang
I. Introduction
II. Anisotropic Fluctuations in Ordered Phases
III. Kinetic Pathways of Order-Order and Order-Disorder Transitions
IV. The Nature and Stability of Some Nonclassical Phases
V. Lx)ng-Wavelength Fluctuations and Instabilities
VI. Morphology and Metastability in ABCTriblock Copolymers
VII. Conclusions
References
Index
Contents of Volumes in this Serial