Molecular modeling and theory in chemical engineering / (Record no. 655)
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| 000 -LEADER | |
|---|---|
| fixed length control field | 07700cam a22001577a 4500 |
| 020 ## - INTERNATIONAL STANDARD BOOK NUMBER | |
| International Standard Book Number | 9780127432748 |
| 040 ## - CATALOGING SOURCE | |
| Transcribing agency | CUS |
| 082 00 - DEWEY DECIMAL CLASSIFICATION NUMBER | |
| Classification number | 660/.01/5118 |
| 245 00 - TITLE STATEMENT | |
| Title | Molecular modeling and theory in chemical engineering / |
| Statement of responsibility, etc. | edited by Arup Chakraborty. |
| 260 ## - PUBLICATION, DISTRIBUTION, ETC. (IMPRINT) | |
| Place of publication, distribution, etc. | San Diego, Calif. : |
| Name of publisher, distributor, etc. | Academic Press, |
| Date of publication, distribution, etc. | 2001. |
| 300 ## - PHYSICAL DESCRIPTION | |
| Extent | xiv, 493 p. |
| Dimensions | 23 cm. |
| 505 ## - FORMATTED CONTENTS NOTE | |
| Formatted contents note | Hyperparallel Tempering Monte Carlo and Its Applications<br/>Qiliang Yan and Juan J. de Pablo<br/>Introduction<br/>Methodology<br/>Applications<br/>A. Lennard-Jones Fluid<br/>B. Primitive Model Electrolyte Solutions<br/>C. Homopolymer Solutions and Blends<br/>D. Semiflexible Polymers and Their Blends with Flexible Polymers<br/>E. Block Copolymers and Random Copolymers<br/>Discussion and Conclusion<br/>References<br/>Theory of Supercooled Liquids and Glasses:<br/>Energy Landscape and Statistical<br/>Geometry Perspectives<br/>Pablo G. Debenedetti, Frank H. Stillinger, Thomas M. IkusKETT,<br/>AND Catherine P. Lewis<br/>Introduction<br/>A. Phenomenology of Vitrification by Supercooling<br/>B. Open Questions<br/>C. Structure of This Article<br/>The Energy Landscape<br/>Statistical Geometry and Structure<br/>A. Void Geometry and Connections to the Energy Landscape<br/>B. Quantifying Molecular Disorder in Equilibrium and Glassy Systems<br/>Landscape Dynamics and Relaxation Phenomena<br/>Thermodynamics<br/>I. Introduction<br/>11. Materials Discovery<br/>A. The Space of Variables<br/>B. Library Design and Redesign<br/>C. Searching the Variable Space by Monte Carlo<br/>D. The Simplex of Allowed Compositions<br/>E. Signiricance of Sampling<br/>E The Random Phase Volume Model<br/>G. Several Monte Carlo Protocols<br/>H. Effectiveness of the Monte Carlo Strategies<br/>I. Aspects of Further Development<br/>III. Protein Molecular Evolution<br/>A. What Is Protein Molecular Evolution?<br/>B. Background on Experimental Molecular Evolution<br/>C. The Generalized NK Model<br/>D. Experimental Conditions and Constraints<br/>E. Several Hierarchical Evolution Protocols<br/>F. Possible Experimental Implementations<br/>G. Life Has Evolved to Evolve<br/>H. Natural Analogs of These Protocols<br/>I. Concluding Remarks on Molecular Evolution<br/>IV. Summary<br/>References<br/>Fluctuation Effects In Micrcemulsion Reaction Media<br/>Venkat Ganesan and Glenn H. Fredrickson<br/>1. Introduction<br/>II. Reactions in the Bicontinuous Phase<br/>A. Diffusion Equations<br/>B. Objectives<br/>C. Mean-Field Analysis<br/>D. Renormalization Group Theory<br/>£. Discussion<br/>F. Summary<br/>III. Reactions in the Droplet Phase<br/>A. Outline<br/>B. Fluctuations of the Droplet Phase<br/>C. Diffusion Equation and Perturbation Expansion<br/>D. Consideration of Temporal Regimes<br/>E. Intermediate Times<br/>F. Short Time Regime<br/>G. Effect of the P^clet Number<br/>H. Discussion .<br/>I. Other Effects<br/>J. Summary<br/>References .<br/>Molecular Dynamics Simulations of Ion-Surface<br/>Interactions with Applications to Plasma Processing<br/>David B. Graves and Cameron F. Abrams<br/>I. Introduction<br/>A. Plasma Processing<br/>B. Length Scales in Plasma Processing<br/>C. The Nature of Plasma-Surface Interactions<br/>D. Ion-Surface Interactions in Plasma Processing<br/>II. Use of Molecular Dynamics to Study Ion-Surface Interactions<br/>A. Simulation Procedure<br/>II. Mechanisms of Ion-Assisted Etching<br/>A. Experimental Studies of Ion-Assisted Etching Mechanisms<br/>B. Molecular Dynamics Studies of Ion-Assisted Etching Mechanisms<br/>C. Ion-Surface Scattering Dynamics<br/>D. Ion-Surface Interactions with both Deposition and Etching: CF3/Si<br/>[V. Concluding Remarks<br/>References<br/>Characterization of Porous Materials Using<br/>Moiecuiar Theory and Simulation<br/>Christian M. Lastoskie and Keith E. Gubbins<br/>I. Introduction<br/>II. Disordered Structure Models<br/>A. Porous Glasses<br/>B. Microporous Carbons<br/>C. Xerogels<br/>D. Templated Porous Materials<br/>III. Simple Geometric Pore Structure Models<br/>A. Molecular Simulation Adsorption Models<br/>B. Density Functional Theory Adsorption Models<br/>c. Semiempirical Adsorption Models<br/>D. Classical Adsorption Models<br/>IV. Conclusions<br/>References<br/>Modeling of Radical-Surface Interactions in the<br/>Plasma-Enhanced Chemical Vapor Deposition<br/>of Silicon Thin Films<br/>Dimitrios Maroudas<br/>I. Introduction<br/>II. Computational Methodology<br/>A. TTie Hierarchical Approach<br/>B. Density-Functional Hieory<br/>C. Empirical Description of Intcidiuimc mieraciions<br/>D. Methods of Surface Preparation<br/>Methods of Surface Characterization and Reaction Analysis<br/>III. Surface Chemical Reactivity with SiH, Radicals<br/>A. Structure of Crystalline and Amorphous Silicon Surfaces<br/>B. Interactions of SiH^ Radicals with Crystalline Silicon Surfaces<br/>C. Interactions of SiH^ Radicals with Surfaces of Amorphous<br/>Silicon Films<br/>IV. Plasma-Surface Interactions during Silicon Film Growth<br/>A. Surface Chemical Reactions during Film Growth<br/>B. Mechanism of Amorphous Silicon Film Growth . .<br/>C. Surface Evolution and Film Structural Characterization . .<br/>D. Film Surface Composition and Comparison with Experiment<br/>E. The Role of the Dominant Deposition Precursor<br/>F. The Role of Chemically Reactive Minority Species<br/>V. Summary<br/>References<br/>Nanostructure Formation and Phase Separation<br/>in Surfactant Soiutions<br/>Sanat K. Kumar, M. Antonio Floriano,<br/>AND Athanassios Z. Panagiotopoulos<br/>I. Introduction<br/>II. Simulation Details<br/>A. Models and Methods<br/>B. Some Methodological Issues<br/>III. Results<br/>A. Homopolymer Chains<br/>B. Role of Different Interaction Sets<br/>IV Discussion<br/>Some Chemical Engineering Applications<br/>of Quantum Chemical Calculations<br/>Stanley I. Sandler, Amadeu K. Sum, and Shiang-Tai Lin<br/>I. Introduction<br/>II. Ab Initio Interaction Potentials and Molecular Simulations<br/>III. Infinite Dilution Activity Coefficients and Partition Coefficients from<br/>Quantum Mechanical Continuum Solvation Models<br/>IV. Use of Computational Quantum Mechanics to Improve Thermodynamic<br/>Property Predictions from Group Contribution Methods<br/>V. Use of ab Initio Energy Calculations for Phase Equilibrium Predictions<br/>VI. Conclusions<br/>References<br/>Car-Parrlnello Methods In Chemical Engineering:<br/>Their Scope and Potential<br/>Bernhardt L. IkouT<br/>I. Introduction<br/>II. Objectives and Description of This Article<br/>III. Objectives of Car-Parrinello Methods and Classes of Problems to Which<br/>They Are Best Applicable<br/>IV. Methodology<br/>A. Classical Molecular Dynamics<br/>B. Density-Functional Theory<br/>C. Choice of Model and Solution of the Equations Using Plane-Wave<br/>Basis Sets and the Pseudopotential Method<br/>D. Car-Parrinello Molecular Dynamics<br/>V. Applications<br/>A. Gas-Phase Processes<br/>B. Processes in Bulk Materials<br/>C. Properties of Liquids, Solvation, and Reactions in Liquids<br/>D. Heterogeneous Reactions and Processes on Surfaces . .<br/>E. Phase Transitions<br/>F. Processes in Biological Systems<br/>VI. Advances in Methodology<br/>VII. Concluding Remarks<br/>Appendix A: Further Reading<br/>Appendix B: Codes with Capabilities to Perform Car-Parrinello<br/>Molecular Dynamics<br/>References<br/>Theory of Zeolite Catalysis<br/>R. A. VAN Santen and X. Rozanska<br/>I. Introduction<br/>II. The Rate of a Catalytic Reaction<br/>III. Zeolites as Solid Acid Catalysts<br/>IV. Theoretical Approaches Applied to Zeolite Catalysis<br/>A. Simulation of Alkane Adsorption and Diffusion .<br/>B. Hydrocarbon Activation by Zeolitic Protons<br/>C. Kinetics<br/>V. Concluding Remarks<br/>References<br/>Morphology, Fluctuation, Metastability,<br/>and Kinetics in Ordered Block Copolymers<br/>Zhen-Gang Wang<br/>I. Introduction<br/>II. Anisotropic Fluctuations in Ordered Phases<br/>III. Kinetic Pathways of Order-Order and Order-Disorder Transitions<br/>IV. The Nature and Stability of Some Nonclassical Phases<br/>V. Lx)ng-Wavelength Fluctuations and Instabilities<br/>VI. Morphology and Metastability in ABCTriblock Copolymers<br/>VII. Conclusions<br/>References<br/>Index<br/>Contents of Volumes in this Serial |
| 650 #0 - SUBJECT | |
| Keyword | Chemical engineering |
| General subdivision | Mathematical models. |
| 650 #0 - SUBJECT | |
| Keyword | Chemical models. |
| 942 ## - ADDED ENTRY ELEMENTS (KOHA) | |
| Koha item type | General Books |
| Withdrawn status | Lost status | Damaged status | Not for loan | Home library | Current library | Date acquired | Full call number | Accession number | Date last seen | Koha item type |
|---|---|---|---|---|---|---|---|---|---|---|
| Central Library, Sikkim University | Central Library, Sikkim University | 10/05/2016 | 660.015118 | 44748 | 10/05/2016 | General Books |