Molecular modeling and theory in chemical engineering /
edited by Arup Chakraborty.
- San Diego, Calif. : Academic Press, 2001.
- xiv, 493 p. 23 cm.
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
9780127432748
Chemical engineering--Mathematical models. Chemical models.