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008 100727s2011 flua b 001 0 eng ;

010 a| 2010028762;

015 a| GBB0467112| bnb;

016 7 a| 0155228842| Uk;

020 a| 9781439810392 (alk. paper);

020 a| 1439810397 (alk. paper);

029 1 a| AU@b| 000045856144;

029 1 a| NLGGCb| 326612513;

035 a| (Sirsi) o422754371;

035 a| (OCoLC)422754371;

042 a| pcc;

049 a| EREE;

050 00 a| TA418.9.N35b| M85 2011;

082 00 a| 620/.502852| 22;

245 00 a| Multiscale modeling :b| from atoms to devices /c| editors, Pedro Derosa, Tahir Cagin.;

260 a| Boca Raton :b| Taylor & Francis,c| 2011.;

300 a| xiv, 271 pages, 11 unnumbered pages of plates :b| illustrations (some color) ;c| 25 cm;

336 a| text2| rdacontent;

337 a| unmediated2| rdamedia;

338 a| volume2| rdacarrier;

500 a| "A CRC title.";

504 a| Includes bibliographical references and index.;

505 00 g| Machine generated contents note:g| ch. 1t| Overcoming Large Time-and Length-Scale Challenges in Molecular Modeling: A Review of Atomistic to Mesoscale Coarse-Graining Methods /r| Timothy Morrow --g| 1.1.t| Introduction --g| 1.2.t| Rigorous Coarse-Graining Method --g| 1.2.1.t| Coarse-Graining by Matching Correlation Functions: Potential of Mean and Intetgral Equation Approaches --g| 1.2.2.t| Coarse-Graining by Matching Correlation Functions --g| 1.3.t| Coarse-Graining by Matching Forces --g| 1.4.t| Empirical Coarse-Graining Techniques --g| 1.5.t| Summary --t| References --g| ch. 2t| Coarse-Graining Parameterization and Multiscale Simulation of Hierarchical Systems. Part I: Theory and Model Formulation /r| Markus J. Buehler --g| 2.1.t| Introduction --g| 2.1.1.t| Motivation: Hierarchical Systems and Empirical Links --g| 2.1.2.t| Diversity of Systems and Applications: Need for a System-Dependent Approach --g| 2.1.3.t| Alternative Coarse-Graining Advantages: Pragmatic System Simplification;

505 00 g| 2.1.4.t| When to Coarse-Grain: Appropriate Systems and Considerations --g| 2.2.t| Examples of Coarse-Graining Methods --g| 2.2.1.t| Elastic Network Models --g| 2.2.2.t| Two Potential Freely Jointed Chain Polymer Models --g| 2.2.3.t| Generalization of Interactions: The Martini Force Field --g| 2.2.4.t| Universal Framework, Diverse Applications --g| 2.3.t| Model Formulation --g| 2.3.1.t| Characterize the System: Coarse-Grain Potential Type and Quantity --g| 2.3.2.t| Full Atomistic Test Suite --g| 2.3.3.t| Fitting Coarse-Grain Potentials --g| 2.3.4.t| Direct Energy Equivalence --g| 2.3.4.1.t| Consistent Mechanical Behavior --g| 2.3.5.t| Validation --g| 2.4.t| Summary and Conclusions --t| Acknowledgments --t| References --g| ch. 3t| Coarse-Graining Parameterization and Multiscale Simulation of Hierarchical Systems. Part II: Case Studies /r| Markus J. Buehler --g| 3.1.t| Introduction --g| 3.1.1.t| Investigate the Structure-Property Relation at the Mesoscale --g| 3.1.2.t| Extend Atomistic Behavior to Inaccessible Time- and Length-Scales --g| 3.1.3.t| Minimize Degrees of Freedom for Large Systems;

505 00 g| 3.2.t| Case Study I: Carbon Nanotubes and Tropocollagen --g| 3.2.1.t| Model Development --g| 3.2.2.t| Model Applications --g| 3.2.2.1.t| Application 1: Self-Folding of Large Aspect Ratio Carbon Nanotubes and Nanotube Bundles --g| 3.2.2.2.t| Application 2: Mechanical and Surface Properties of Vertically Aligned CNT Arrays --g| 3.2.2.3.t| Application 3: Mechancial Property Veriation through Collagen Fibrial Crosslink Density --g| 3.3.t| Case Study II: Folding/Unfolding of Alpha-Helical Protein Domains --g| 3.3.1.t| Model Development --g| 3.3.2.t| Model Applications --g| 3.3.2.1.t| Application 1: Time Scale Extension --g| 3.3.2.2.t| Application 2: Length Dependence --g| 3.3.2.3.t| Application 3: Characterizing Intermediate Filament Networks --g| 3.4.t| Case Study III: Mesoscopic Aggregation of Fullerene-Polymer Clusters --g| 3.4.1.t| Model Development --g| 3.4.2.t| Model Applications --g| 3.4.2.1.t| Application 1: Large Systems of Aqueous C60-PEO Nanoparticles --g| 3.4.2.2.t| Application 2: Systematic Variation of Polymer Architecture on C60-PEO Nanoparticles;

505 00 g| 3.5.t| Summary and Conclusions --t| Acknowledgments --t| References --g| ch. 4t| Coarse Molecular-Dynamics Analysis of Structural Transitions in Solid Materials /r| Ioannis G. Kevrekidis --g| 4.1.t| Introduction --g| 4.2.t| Coarse Molecular Dynamics --g| 4.3.t| Melting of a Silicon Slab --g| 4.4.t| Polymorphic Transitions in Metallic Crystals --g| 4.5.t| Order-to-Disorder Transitions in Physisorbed Layers of Noble-Gas Adsorbates on Graphite --g| 4.6.t| Summary and Conclusions --t| Acknowledgments --t| References --g| ch. 5t| Multiscale Modeling Approach for Studying MDH-Catalyzed Methanol Oxidation /r| Daniela Silvia Mainardi --g| 5.1.t| Multiscale Modeling of Biological Systems --g| 5.2.t| Monte Carlo Modeling --g| 5.3.t| Modeling of an Enzyme-Assisted Reaction --g| 5.4.t| Methanol Dehydrogenase Enzyme --g| 5.4.1.t| Methanol Oxidation Mechanism by Methanol Dehydrogenase Enzymes --g| 5.5.t| Components of the Multiscale Model --g| 5.5.1.t| Density Functional Theory --g| 5.5.2.t| Transition State Theory --g| 5.5.3.t| Molecular Mechanics;

505 00 g| 5.6.t| Implementation of the Multiscale Approach to Study MDH-Assisted Methanol Oxidation --g| 5.6.1.t| Molecular Mechanics for Lattice Preparation --g| 5.6.2.t| Adsorption Models for Docking Site Information --g| 5.6.3.t| Kinetic Monte Carlo Modeling of MDH-Assisted Methanol Oxidation Containing Multiscale Components --g| 5.7.t| Conclusion --t| References --g| ch. 6t| First-Principles Alloy Thermodynamics /r| Axel van de Walle --g| 6.1.t| Introduction --g| 6.2.t| Overview --g| 6.3.t| Thermodynamics of Ordered Alloys --g| 6.4.t| Thermodynamics of Disordered Alloys --g| 6.4.1.t| Cluster Expansion Formalism --g| 6.4.2.t| Determining Ground-State Structures --g| 6.4.3.t| Free Energy Calculations --g| 6.4.4.t| Free Energy of Phases with Dilute Disorder --g| 6.5.t| Conclusion --t| Acknowledgments --t| References --g| ch. 7t| Nonlinear Finite Element Model for the Determination of Elastic and Thermal Properties of Nanocomposites /r| Pol Spanos --g| 7.1.t| Introduction --g| 7.2.t| Methodology --g| 7.3.t| RVE Geometry Generation;

505 00 g| 7.3.1.t| Fiber Partitioning --g| 7.3.2.t| Embedded Fiber Method --g| 7.4.t| Nonlinear Model --g| 7.4.1.t| Nonlinear Properties of Carbon Nanotubes --g| 7.4.2.t| Nonlinear Properties of Epoxies --g| 7.4.3.t| Choice and Implementation of Nonlinear Approaches --g| 7.5.t| Results and Discussion --g| 7.5.1.t| Elastic Results --g| 7.5.2.t| Thermal Results --g| 7.6.t| Concluding Remarks --t| References --g| ch. 8t| Ensemble Monte Carlo Device Modeling: High-Field Transport in Nitrides /r| Cem Sevik --g| 8.1.t| Introduction --g| 8.2.t| Boltzmann Transport Equation --g| 8.3.t| Ensemble Monte Carlo Charge Transport Simulation --g| 8.3.1.t| EMC Flow Chart --g| 8.3.1.1.t| Free Flight --g| 8.3.1.2.t| Scattering Event --g| 8.3.1.3.t| Carrier Energy --g| 8.3.2.t| Scattering --g| 8.4.t| Device Applications --g| 8.4.1.t| Hot-Electron Effects in n-Type Structures --g| 8.4.1.1.t| Computational Details --g| 8.4.1.2.t| Alloy Scattering --g| 8.4.1.3.t| Results --g| 8.4.2.t| AlGaN Solar-Blind Avalanche Photodiodes --g| 8.4.2.1.t| Computational Details;

505 00 g| 8.4.2.2.t| Results --g| 8.4.3.t| Gunn Oscillations in GaN Channels --g| 8.4.3.1.t| Basics --g| 8.4.3.2.t| Motivation --g| 8.4.3.3.t| Computational Details --g| 8.4.3.4.t| Results --g| 8.5.t| Concluding Remarks --t| References --g| ch. 9t| Modeling Two-Dimensional Charge Devices /r| Afif Siddiki --g| 9.1.t| Introduction --g| 9.2.t| Electrostatic Modeling of Semiconductor Crystals: Solving Differential Equations --g| 9.2.1.t| Solving the Poisson Equation in 1D --g| 9.2.2.t| Generalization to 3D --g| 9.2.2.1.t| Chemical Etching or Surface Oxidation --g| 9.2.2.2.t| Gating --g| 9.2.3.t| Solving the Poisson and Schrodinger Equations in 1D --g| 9.2.4.t| Solving the Poisson and Schrodinger Equations in 2D with a Magnetic Field --g| 9.3.t| Quantized Hall Effects and Related Phenomena --g| 9.3.1.t| Bulk Theories --g| 9.3.1.1.t| Impurity Potential --g| 9.3.1.2.t| Coulomb vs. Gaussian --g| 9.3.1.3.t| Effects of Spacer Thickness --g| 9.3.2.t| Edge Theories --g| 9.3.3.t| Interactions --g| 9.3.3.1.t| Screening --g| 9.3.3.2.t| Linear Screening of the Disorder Potential;

505 00 g| 9.3.3.3.t| Direct Coulomb --g| 9.3.3.4.t| Zeeman Effect --g| 9.3.3.5.t| Indirect Coulomb Interactions and Spin-Orbit Coupling --g| 9.3.3.6.t| Calculating the Resistances --g| 9.3.3.7.t| Summary --g| 9.4.t| Recent Experimental Systems and Their Microscopic Modeling --g| 9.4.1.t| Corbino Geometry --g| 9.4.2.t| Quantum-Point Contacts --g| 9.4.3.t| Double-Layer Systems Subject to T B-Direct Coulomb Interaction --g| 9.4.4.t| Interferometers --g| 9.4.5.t| Cleaved-Edge Overgrown Samples --g| 9.4.6.t| Curved Crystals --g| 9.5.t| Related Interesting Systems --g| 9.5.1.t| Fractional Quantum Hall Effect --g| 9.5.2.t| Excitonic Bose-Einstein Condensation --g| 9.5.3.t| Rotating Ultracold Atoms --g| 9.5.4.t| Graphene --g| 9.6.t| Conclusion --t| Acknowledgments --t| References.;

650 0 a| Nanostructured materialsx| Computer simulation.=| ^A584488;

650 0 a| Nanotechnologyx| Data processing.=| ^A361898;

650 0 a| Multiscale modeling.=| ^A1065560;

700 1 a| Derosa, Pedro.=| ^A1060977;

700 1 a| Cagin, Tahir.=| ^A1060978;

856 41 z| Available to Stanford-affiliated users at:z| CRCnetBASEu| http://marc.crcnetbase.com/isbn/9781439810408x| eLoaderURLx| st4x| st9781439810408;

949 a| TA418.9.N35 M85 2011h| JOYNER48o| jmpli| 30372015794628;

938 a| Baker and Taylorb| BTCPn| BK0008462635;

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999 a| TA418.9.N35 M85 2011w| LCc| 1i| 30372015794628d| 12/10/2012e| 11/14/2011f| 12/10/2012g| 2l| JGESm| JOYNERr| Ys| Yt| JGESBKu| 11/9/2011x| BOOKz| JSTACKSo| .STAFF. jmpl;

Multiscale modeling : from atoms to devices / editors, Pedro Derosa, Tahir Cagin.

Other author	Derosa, Pedro.
Other author	Cagin, Tahir.
Format	Book
Publication Info	Boca Raton : Taylor & Francis, 2011.
Description	xiv, 271 pages, 11 unnumbered pages of plates : illustrations (some color) ; 25 cm
Supplemental Content	Available to Stanford-affiliated users at: CRCnetBASE
Subjects	Nanostructured materials--Computer simulation. Nanotechnology--Data processing. Multiscale modeling.

Contents	Machine generated contents note: ch. 1 Overcoming Large Time-and Length-Scale Challenges in Molecular Modeling: A Review of Atomistic to Mesoscale Coarse-Graining Methods / Timothy Morrow -- 1.1. Introduction -- 1.2. Rigorous Coarse-Graining Method -- 1.2.1. Coarse-Graining by Matching Correlation Functions: Potential of Mean and Intetgral Equation Approaches -- 1.2.2. Coarse-Graining by Matching Correlation Functions -- 1.3. Coarse-Graining by Matching Forces -- 1.4. Empirical Coarse-Graining Techniques -- 1.5. Summary -- References -- ch. 2 Coarse-Graining Parameterization and Multiscale Simulation of Hierarchical Systems. Part I: Theory and Model Formulation / Markus J. Buehler -- 2.1. Introduction -- 2.1.1. Motivation: Hierarchical Systems and Empirical Links -- 2.1.2. Diversity of Systems and Applications: Need for a System-Dependent Approach -- 2.1.3. Alternative Coarse-Graining Advantages: Pragmatic System Simplification
Contents	2.1.4. When to Coarse-Grain: Appropriate Systems and Considerations -- 2.2. Examples of Coarse-Graining Methods -- 2.2.1. Elastic Network Models -- 2.2.2. Two Potential Freely Jointed Chain Polymer Models -- 2.2.3. Generalization of Interactions: The Martini Force Field -- 2.2.4. Universal Framework, Diverse Applications -- 2.3. Model Formulation -- 2.3.1. Characterize the System: Coarse-Grain Potential Type and Quantity -- 2.3.2. Full Atomistic Test Suite -- 2.3.3. Fitting Coarse-Grain Potentials -- 2.3.4. Direct Energy Equivalence -- 2.3.4.1. Consistent Mechanical Behavior -- 2.3.5. Validation -- 2.4. Summary and Conclusions -- Acknowledgments -- References -- ch. 3 Coarse-Graining Parameterization and Multiscale Simulation of Hierarchical Systems. Part II: Case Studies / Markus J. Buehler -- 3.1. Introduction -- 3.1.1. Investigate the Structure-Property Relation at the Mesoscale -- 3.1.2. Extend Atomistic Behavior to Inaccessible Time- and Length-Scales -- 3.1.3. Minimize Degrees of Freedom for Large Systems
Contents	3.2. Case Study I: Carbon Nanotubes and Tropocollagen -- 3.2.1. Model Development -- 3.2.2. Model Applications -- 3.2.2.1. Application 1: Self-Folding of Large Aspect Ratio Carbon Nanotubes and Nanotube Bundles -- 3.2.2.2. Application 2: Mechanical and Surface Properties of Vertically Aligned CNT Arrays -- 3.2.2.3. Application 3: Mechancial Property Veriation through Collagen Fibrial Crosslink Density -- 3.3. Case Study II: Folding/Unfolding of Alpha-Helical Protein Domains -- 3.3.1. Model Development -- 3.3.2. Model Applications -- 3.3.2.1. Application 1: Time Scale Extension -- 3.3.2.2. Application 2: Length Dependence -- 3.3.2.3. Application 3: Characterizing Intermediate Filament Networks -- 3.4. Case Study III: Mesoscopic Aggregation of Fullerene-Polymer Clusters -- 3.4.1. Model Development -- 3.4.2. Model Applications -- 3.4.2.1. Application 1: Large Systems of Aqueous C60-PEO Nanoparticles -- 3.4.2.2. Application 2: Systematic Variation of Polymer Architecture on C60-PEO Nanoparticles
Contents	3.5. Summary and Conclusions -- Acknowledgments -- References -- ch. 4 Coarse Molecular-Dynamics Analysis of Structural Transitions in Solid Materials / Ioannis G. Kevrekidis -- 4.1. Introduction -- 4.2. Coarse Molecular Dynamics -- 4.3. Melting of a Silicon Slab -- 4.4. Polymorphic Transitions in Metallic Crystals -- 4.5. Order-to-Disorder Transitions in Physisorbed Layers of Noble-Gas Adsorbates on Graphite -- 4.6. Summary and Conclusions -- Acknowledgments -- References -- ch. 5 Multiscale Modeling Approach for Studying MDH-Catalyzed Methanol Oxidation / Daniela Silvia Mainardi -- 5.1. Multiscale Modeling of Biological Systems -- 5.2. Monte Carlo Modeling -- 5.3. Modeling of an Enzyme-Assisted Reaction -- 5.4. Methanol Dehydrogenase Enzyme -- 5.4.1. Methanol Oxidation Mechanism by Methanol Dehydrogenase Enzymes -- 5.5. Components of the Multiscale Model -- 5.5.1. Density Functional Theory -- 5.5.2. Transition State Theory -- 5.5.3. Molecular Mechanics
Contents	5.6. Implementation of the Multiscale Approach to Study MDH-Assisted Methanol Oxidation -- 5.6.1. Molecular Mechanics for Lattice Preparation -- 5.6.2. Adsorption Models for Docking Site Information -- 5.6.3. Kinetic Monte Carlo Modeling of MDH-Assisted Methanol Oxidation Containing Multiscale Components -- 5.7. Conclusion -- References -- ch. 6 First-Principles Alloy Thermodynamics / Axel van de Walle -- 6.1. Introduction -- 6.2. Overview -- 6.3. Thermodynamics of Ordered Alloys -- 6.4. Thermodynamics of Disordered Alloys -- 6.4.1. Cluster Expansion Formalism -- 6.4.2. Determining Ground-State Structures -- 6.4.3. Free Energy Calculations -- 6.4.4. Free Energy of Phases with Dilute Disorder -- 6.5. Conclusion -- Acknowledgments -- References -- ch. 7 Nonlinear Finite Element Model for the Determination of Elastic and Thermal Properties of Nanocomposites / Pol Spanos -- 7.1. Introduction -- 7.2. Methodology -- 7.3. RVE Geometry Generation
Contents	7.3.1. Fiber Partitioning -- 7.3.2. Embedded Fiber Method -- 7.4. Nonlinear Model -- 7.4.1. Nonlinear Properties of Carbon Nanotubes -- 7.4.2. Nonlinear Properties of Epoxies -- 7.4.3. Choice and Implementation of Nonlinear Approaches -- 7.5. Results and Discussion -- 7.5.1. Elastic Results -- 7.5.2. Thermal Results -- 7.6. Concluding Remarks -- References -- ch. 8 Ensemble Monte Carlo Device Modeling: High-Field Transport in Nitrides / Cem Sevik -- 8.1. Introduction -- 8.2. Boltzmann Transport Equation -- 8.3. Ensemble Monte Carlo Charge Transport Simulation -- 8.3.1. EMC Flow Chart -- 8.3.1.1. Free Flight -- 8.3.1.2. Scattering Event -- 8.3.1.3. Carrier Energy -- 8.3.2. Scattering -- 8.4. Device Applications -- 8.4.1. Hot-Electron Effects in n-Type Structures -- 8.4.1.1. Computational Details -- 8.4.1.2. Alloy Scattering -- 8.4.1.3. Results -- 8.4.2. AlGaN Solar-Blind Avalanche Photodiodes -- 8.4.2.1. Computational Details
Contents	8.4.2.2. Results -- 8.4.3. Gunn Oscillations in GaN Channels -- 8.4.3.1. Basics -- 8.4.3.2. Motivation -- 8.4.3.3. Computational Details -- 8.4.3.4. Results -- 8.5. Concluding Remarks -- References -- ch. 9 Modeling Two-Dimensional Charge Devices / Afif Siddiki -- 9.1. Introduction -- 9.2. Electrostatic Modeling of Semiconductor Crystals: Solving Differential Equations -- 9.2.1. Solving the Poisson Equation in 1D -- 9.2.2. Generalization to 3D -- 9.2.2.1. Chemical Etching or Surface Oxidation -- 9.2.2.2. Gating -- 9.2.3. Solving the Poisson and Schrodinger Equations in 1D -- 9.2.4. Solving the Poisson and Schrodinger Equations in 2D with a Magnetic Field -- 9.3. Quantized Hall Effects and Related Phenomena -- 9.3.1. Bulk Theories -- 9.3.1.1. Impurity Potential -- 9.3.1.2. Coulomb vs. Gaussian -- 9.3.1.3. Effects of Spacer Thickness -- 9.3.2. Edge Theories -- 9.3.3. Interactions -- 9.3.3.1. Screening -- 9.3.3.2. Linear Screening of the Disorder Potential
Contents	9.3.3.3. Direct Coulomb -- 9.3.3.4. Zeeman Effect -- 9.3.3.5. Indirect Coulomb Interactions and Spin-Orbit Coupling -- 9.3.3.6. Calculating the Resistances -- 9.3.3.7. Summary -- 9.4. Recent Experimental Systems and Their Microscopic Modeling -- 9.4.1. Corbino Geometry -- 9.4.2. Quantum-Point Contacts -- 9.4.3. Double-Layer Systems Subject to T B-Direct Coulomb Interaction -- 9.4.4. Interferometers -- 9.4.5. Cleaved-Edge Overgrown Samples -- 9.4.6. Curved Crystals -- 9.5. Related Interesting Systems -- 9.5.1. Fractional Quantum Hall Effect -- 9.5.2. Excitonic Bose-Einstein Condensation -- 9.5.3. Rotating Ultracold Atoms -- 9.5.4. Graphene -- 9.6. Conclusion -- Acknowledgments -- References.
General note	"A CRC title."
Bibliography note	Includes bibliographical references and index.
LCCN	2010028762
ISBN	9781439810392 (alk. paper)
ISBN	1439810397 (alk. paper)

Multiscale modeling : from atoms to devices / editors, Pedro Derosa, Tahir Cagin.

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