Multiscale Simulations and Mechanics of Biological Materials

InhaltsangabeAbout the Editors xv List of Contributors xvii Preface xxi Part I MULTISCALE SIMULATION THEORY 1 AtomistictoContinuum Coupling Methods for Heat Transfer in Solids 3 Gregory J. Wagner 1.1 Introduction 3 1.2 The Coupled Temperature Field 5 1.3 Coupling the MD and Continuum Energy 7 1.4 Examples 9 1.5 Coupled Phonon-Electron Heat Transport 12 1.6 Examples: Phonon-Electron Coupling 14 1.7 Discussion 17 Acknowledgments 18 References 18 2 Accurate Boundary Treatments for Concurrent Multiscale Simulations 21 Shaoqiang Tang 2.1 Introduction 21 2.2 Time History Kernel Treatment 22 2.3 Velocity Interfacial Conditions: Matching the Differential Operator 27 2.4 MBCs: Matching the Dispersion Relation 30 2.5 Accurate Boundary Conditions: Matching the Time History Kernel Function 36 2.6 TwoWay Boundary Conditions 39 2.7 Conclusions 41 Acknowledgments 41 References 41 3 A Multiscale Crystal Defect Dynamics and Its Applications 43 Lisheng Liu and Shaofan Li 3.1 Introduction 43 3.2 Multiscale Crystal Defect Dynamics 44 3.3 How and Why the MCDD Model Works 47 3.4 Multiscale Finite Element Discretization 47 3.5 Numerical Examples 52 3.6 Discussion 54 Acknowledgments 54 Appendix 55 References 57 4 Application of Many-Realization Molecular Dynamics Method to Understand the Physics of Nonequilibrium Processes in Solids 59 Yao Fu and Albert C. To 4.1 Chapter Overview and Background 59 4.2 ManyRealization Method 60 4.3 Application of the Many-Realization Method to Shock Analysis 62 4.4 Conclusions 72 Acknowledgments 74 References 74 5 Multiscale, Multiphysics Modeling of Electromechanical Coupling in Surface-Dominated Nanostructures 77 Harold S. Park and Michel Devel 5.1 Introduction 77 5.2 Atomistic Electromechanical Potential Energy 79 5.3 Bulk Electrostatic Piola-Kirchoff Stress 84 5.4 Surface Electrostatic Stress 87 5.5 OneDimensional Numerical Examples 89 5.6 Conclusions and Future Research 94 Acknowledgments 95 References 95 6 Towards a General Purpose Design System for Composites 99 Jacob Fish 6.1 Motivation 99 6.2 General Purpose Multiscale Formulation 103 6.3 Mechanistic Modeling of Fatigue via Multiple Temporal Scales 106 6.4 Coupling of Mechanical and Environmental Degradation Processes 107 6.5 Uncertainty Quantification of Nonlinear Model of Micro-Interfaces and Micro-Phases 111 References 113 Part II PATIENT-SPECIFIC FLUID-STRUCTURE INTERACTION MODELING, SIMULATION AND DIAGNOSIS 7 PatientSpecific Computational Fluid Mechanics of Cerebral Arteries with Aneurysm and Stent 119 Kenji Takizawa, Kathleen Schjodt, Anthony Puntel, Nikolay Kostov, and Tayfun E. Tezduyar 7.1 Introduction 119 7.2 Mesh Generation 120 7.3 Computational Results 124 7.4 Concluding Remarks 145 Acknowledgments 146 References 146 8 Application of Isogeometric Analysis to Simulate Local Nanoparticulate Drug Delivery in Patient-Specific Coronary Arteries 149 Shaolie S. Hossain and Yongjie Zhang 8.1 Introduction 149 8.2 Materials and Methods 151 8.3 Results 159 8.4 Conclusions and Future Work 165 Acknowledgments 166 References 166 9 Modeling and Rapid Simulation of High-Frequency Scattering Responses of Cellular Groups 169 Tarek Ismail Zohdi 9.1 Introduction 169 9.2 Ray Theory: Scope of Use and General Remarks 171 9.3 Ray Theory 173 9.4 Plane Harmonic Electromagnetic Waves 177 9.5 Summary 190 References 190 10 Electrohydrodynamic Assembly of Nanoparticles for Nanoengineered Biosensors 193 JaeHyun Chung, HyunBoo Lee, and JongHoon Kim 10.1 Introduction for Nanoengineered Biosensors 193 10.2 Electric-Field-Induced Phenomena 193 10.3 Geometry Dependency of Dielectrophoresis 200 10.4 Electric-Field-Guided Assembly of Flexible Molecules in Combination with other Mechanisms 203 10.5 Selective Assembly of Nanoparticle

InhaltsangabeAbout the Editors xv List of Contributors xvii Preface xxi Part I MULTISCALE SIMULATION THEORY 1 AtomistictoContinuum Coupling Methods for Heat Transfer in Solids 3 Gregory J. Wagner 1.1 Introduction 3 1.2 The Coupled Temperature Field 5 1.3 Coupling the MD and Continuum Energy 7 1.4 Examples 9 1.5 Coupled Phonon-Electron Heat Transport 12 1.6 Examples: Phonon-Electron Coupling 14 1.7 Discussion 17 Acknowledgments 18 References 18 2 Accurate Boundary Treatments for Concurrent Multiscale Simulations 21 Shaoqiang Tang 2.1 Introduction 21 2.2 Time History Kernel Treatment 22 2.3 Velocity Interfacial Conditions: Matching the Differential Operator 27 2.4 MBCs: Matching the Dispersion Relation 30 2.5 Accurate Boundary Conditions: Matching the Time History Kernel Function 36 2.6 TwoWay Boundary Conditions 39 2.7 Conclusions 41 Acknowledgments 41 References 41 3 A Multiscale Crystal Defect Dynamics and Its Applications 43 Lisheng Liu and Shaofan Li 3.1 Introduction 43 3.2 Multiscale Crystal Defect Dynamics 44 3.3 How and Why the MCDD Model Works 47 3.4 Multiscale Finite Element Discretization 47 3.5 Numerical Examples 52 3.6 Discussion 54 Acknowledgments 54 Appendix 55 References 57 4 Application of Many-Realization Molecular Dynamics Method to Understand the Physics of Nonequilibrium Processes in Solids 59 Yao Fu and Albert C. To 4.1 Chapter Overview and Background 59 4.2 ManyRealization Method 60 4.3 Application of the Many-Realization Method to Shock Analysis 62 4.4 Conclusions 72 Acknowledgments 74 References 74 5 Multiscale, Multiphysics Modeling of Electromechanical Coupling in Surface-Dominated Nanostructures 77 Harold S. Park and Michel Devel 5.1 Introduction 77 5.2 Atomistic Electromechanical Potential Energy 79 5.3 Bulk Electrostatic Piola-Kirchoff Stress 84 5.4 Surface Electrostatic Stress 87 5.5 OneDimensional Numerical Examples 89 5.6 Conclusions and Future Research 94 Acknowledgments 95 References 95 6 Towards a General Purpose Design System for Composites 99 Jacob Fish 6.1 Motivation 99 6.2 General Purpose Multiscale Formulation 103 6.3 Mechanistic Modeling of Fatigue via Multiple Temporal Scales 106 6.4 Coupling of Mechanical and Environmental Degradation Processes 107 6.5 Uncertainty Quantification of Nonlinear Model of Micro-Interfaces and Micro-Phases 111 References 113 Part II PATIENT-SPECIFIC FLUID-STRUCTURE INTERACTION MODELING, SIMULATION AND DIAGNOSIS 7 PatientSpecific Computational Fluid Mechanics of Cerebral Arteries with Aneurysm and Stent 119 Kenji Takizawa, Kathleen Schjodt, Anthony Puntel, Nikolay Kostov, and Tayfun E. Tezduyar 7.1 Introduction 119 7.2 Mesh Generation 120 7.3 Computational Results 124 7.4 Concluding Remarks 145 Acknowledgments 146 References 146 8 Application of Isogeometric Analysis to Simulate Local Nanoparticulate Drug Delivery in Patient-Specific Coronary Arteries 149 Shaolie S. Hossain and Yongjie Zhang 8.1 Introduction 149 8.2 Materials and Methods 151 8.3 Results 159 8.4 Conclusions and Future Work 165 Acknowledgments 166 References 166 9 Modeling and Rapid Simulation of High-Frequency Scattering Responses of Cellular Groups 169 Tarek Ismail Zohdi 9.1 Introduction 169 9.2 Ray Theory: Scope of Use and General Remarks 171 9.3 Ray Theory 173 9.4 Plane Harmonic Electromagnetic Waves 177 9.5 Summary 190 References 190 10 Electrohydrodynamic Assembly of Nanoparticles for Nanoengineered Biosensors 193 JaeHyun Chung, HyunBoo Lee, and JongHoon Kim 10.1 Introduction for Nanoengineered Biosensors 193 10.2 Electric-Field-Induced Phenomena 193 10.3 Geometry Dependency of Dielectrophoresis 200 10.4 Electric-Field-Guided Assembly of Flexible Molecules in Combination with other Mechanisms 203 10.5 Selective Assembly of Nanoparticle

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