Ebook: IUTAM Symposium on Modelling Nanomaterials and Nanosystems: Proceedings of the IUTAM Symposium held in Aalborg, Denmark, 19–22 May 2008
- Tags: Characterization and Evaluation of Materials, Simulation and Modeling, Mathematical Modeling and Industrial Mathematics, Numerical and Computational Methods, Mechanics
- Series: IUTAM Bookseries 13
- Year: 2009
- Publisher: Springer Netherlands
- Edition: 1
- Language: English
- pdf
Recent interest in nanotechnology is challenging the community to analyse, develop and design nanometer to micrometer-sized devices for applications in new generations of computer, electronics, photonics and drug delivery systems. To successfully design and fabricate novel nanomaterials and nanosystems, we must necessarily bridge the gap in our understanding of mechanical properties and processes at length scales ranging from 100 nanometers (where atomistic simulations are currently possible) to a micron (where continuum mechanics is experimentally validated). For this purpose the difficulties and complexity originate in the substantial differences in philosophy and viewpoints between conventional continuum mechanics and quantum theories. The challenge lies in how to establish the relationship between a continuum mechanical system and its atomistic counterpart in order to define continuum variables that are calculable within an atomic system.
A major focus of the symposium is on modelling schemes, which allow for concurrent atomistic and continuum description of deformation and fracture of advanced materials. Contributions cover development and implementation of models and theories, which account for the full transition from an atomistic description to a continuum description, and vice versa, in a seamless manner. Particular attention is devoted to two approaches, namely, simultaneous (synchronous, direct) integration methods, where interacting simulation and modelling levels are simultaneously considered, and sequential (non-synchronous, indirect) integration methods, which consist of an appropriate transfer of parameters among calculations that are used sequentially. The distinction is made between methods which are discrete both at the atomic and continuum level and methods which embed statistics of the atomic level in the continuum level.
Recent interest in nanotechnology is challenging the community to analyse, develop and design nanometer to micrometer-sized devices for applications in new generations of computer, electronics, photonics and drug delivery systems. To successfully design and fabricate novel nanomaterials and nanosystems, we must necessarily bridge the gap in our understanding of mechanical properties and processes at length scales ranging from 100 nanometers (where atomistic simulations are currently possible) to a micron (where continuum mechanics is experimentally validated). For this purpose the difficulties and complexity originate in the substantial differences in philosophy and viewpoints between conventional continuum mechanics and quantum theories. The challenge lies in how to establish the relationship between a continuum mechanical system and its atomistic counterpart in order to define continuum variables that are calculable within an atomic system.
A major focus of the symposium is on modelling schemes, which allow for concurrent atomistic and continuum description of deformation and fracture of advanced materials. Contributions cover development and implementation of models and theories, which account for the full transition from an atomistic description to a continuum description, and vice versa, in a seamless manner. Particular attention is devoted to two approaches, namely, simultaneous (synchronous, direct) integration methods, where interacting simulation and modelling levels are simultaneously considered, and sequential (non-synchronous, indirect) integration methods, which consist of an appropriate transfer of parameters among calculations that are used sequentially. The distinction is made between methods which are discrete both at the atomic and continuum level and methods which embed statistics of the atomic level in the continuum level.
Recent interest in nanotechnology is challenging the community to analyse, develop and design nanometer to micrometer-sized devices for applications in new generations of computer, electronics, photonics and drug delivery systems. To successfully design and fabricate novel nanomaterials and nanosystems, we must necessarily bridge the gap in our understanding of mechanical properties and processes at length scales ranging from 100 nanometers (where atomistic simulations are currently possible) to a micron (where continuum mechanics is experimentally validated). For this purpose the difficulties and complexity originate in the substantial differences in philosophy and viewpoints between conventional continuum mechanics and quantum theories. The challenge lies in how to establish the relationship between a continuum mechanical system and its atomistic counterpart in order to define continuum variables that are calculable within an atomic system.
A major focus of the symposium is on modelling schemes, which allow for concurrent atomistic and continuum description of deformation and fracture of advanced materials. Contributions cover development and implementation of models and theories, which account for the full transition from an atomistic description to a continuum description, and vice versa, in a seamless manner. Particular attention is devoted to two approaches, namely, simultaneous (synchronous, direct) integration methods, where interacting simulation and modelling levels are simultaneously considered, and sequential (non-synchronous, indirect) integration methods, which consist of an appropriate transfer of parameters among calculations that are used sequentially. The distinction is made between methods which are discrete both at the atomic and continuum level and methods which embed statistics of the atomic level in the continuum level.
Content:
Front Matter....Pages i-x
Multiscale Failure Modeling: From Atomic Bonds to Hyperelasticity with Softening....Pages 1-12
Crack Initiation, Kinking and Nanoscale Damage in Silica Glass: Multimillion-Atom Molecular Dynamics Simulations....Pages 13-17
Multiscale Modelling of Layered-Silicate/PET Nanocomposites during Solid-State Processing....Pages 19-26
Modelling Transient Heat Conduction at Multiple Length and Time Scales: A Coupled Non-Equilibrium Molecular Dynamics/Continuum Approach....Pages 27-36
Multiscale Modeling of Amorphous Materials with Adaptivity....Pages 37-42
Thermodynamically-Consistent Multiscale Constitutive Modeling of Glassy Polymer Materials....Pages 43-51
Effective Wall Thickness of Single-Walled Carbon Nanotubes for Multi-Scale Analysis: The Problem and a Possible Solution....Pages 53-61
Discrete-Continuum Transition in Modelling Nanomaterials....Pages 63-74
Looking beyond Limitations of Diffraction Methods of Structural Analysis of Nanocrystalline Materials....Pages 75-88
Multiscale Modelling of Mechanical Anisotropy of Metals....Pages 89-98
Micromechanical Modeling of the Elastic Behavior of Multilayer Thin Films; Comparison with In Situ Data from X-Ray Diffraction....Pages 99-108
Two Minimisation Approximations for Joining Carbon Nanostructures....Pages 109-121
On the Eigenfrequencies of an Ordered System of Nanoobjects....Pages 123-132
Monitoring of Molecule Adsorption and Stress Evolutions by In-situ Microcantilever Systems....Pages 133-140
Using Thermal Gradients for Actuation in the Nanoscale....Pages 141-150
Systematic Design of Metamaterials by Topology Optimization....Pages 151-159
Modeling of Indentation Damage in Single and Multilayer Coatings....Pages 161-170
Reverse Hall–Petch Effect in Ultra Nanocrystalline Diamond....Pages 171-179
Elastic Fields in Quantum Dot Structures with Arbitrary Shapes and Interface Effects....Pages 181-189
Numerical Modelling of Nano Inclusions in Small and Large Deformations Using a Level-Set/Extended Finite Element Method....Pages 192-199
Thermo-Elastic Size-Dependent Properties of Nano-Composites with Imperfect Interfaces....Pages 201-209
Modeling the Stress Transfer between Carbon Nanotubes and a Polymer Matrix during Cyclic Deformation....Pages 211-220
Atomistic Studies of the Elastic Properties of Metallic BCC Nanowires and Films....Pages 221-230
Advanced Continuum-Atomistic Model of Materials Based on Coupled Boundary Element and Molecular Approaches....Pages 231-240
Finite Element Modelling Clay Nanocomposites and Interface Effects on Mechanical Properties....Pages 241-248
Small Scale and/or High Resolution Elasticity....Pages 249-259
Multiscale Molecular Modelling of Dispersion of Nanoparticles in Polymer Systems of Industrial Interest....Pages 261-270
Structural-Scaling Transitions in Mesodefect Ensembles and Properties of Bulk Nanostructural Materials Modeling and Experimental Study....Pages 271-278
Modeling Electrospinning of Nanofibers....Pages 279-292
Use of Reptation Dynamics in Modelling Molecular Interphase in Polymer Nano-Composite....Pages 293-301
Back Matter....Pages 303-340
Recent interest in nanotechnology is challenging the community to analyse, develop and design nanometer to micrometer-sized devices for applications in new generations of computer, electronics, photonics and drug delivery systems. To successfully design and fabricate novel nanomaterials and nanosystems, we must necessarily bridge the gap in our understanding of mechanical properties and processes at length scales ranging from 100 nanometers (where atomistic simulations are currently possible) to a micron (where continuum mechanics is experimentally validated). For this purpose the difficulties and complexity originate in the substantial differences in philosophy and viewpoints between conventional continuum mechanics and quantum theories. The challenge lies in how to establish the relationship between a continuum mechanical system and its atomistic counterpart in order to define continuum variables that are calculable within an atomic system.
A major focus of the symposium is on modelling schemes, which allow for concurrent atomistic and continuum description of deformation and fracture of advanced materials. Contributions cover development and implementation of models and theories, which account for the full transition from an atomistic description to a continuum description, and vice versa, in a seamless manner. Particular attention is devoted to two approaches, namely, simultaneous (synchronous, direct) integration methods, where interacting simulation and modelling levels are simultaneously considered, and sequential (non-synchronous, indirect) integration methods, which consist of an appropriate transfer of parameters among calculations that are used sequentially. The distinction is made between methods which are discrete both at the atomic and continuum level and methods which embed statistics of the atomic level in the continuum level.
Content:
Front Matter....Pages i-x
Multiscale Failure Modeling: From Atomic Bonds to Hyperelasticity with Softening....Pages 1-12
Crack Initiation, Kinking and Nanoscale Damage in Silica Glass: Multimillion-Atom Molecular Dynamics Simulations....Pages 13-17
Multiscale Modelling of Layered-Silicate/PET Nanocomposites during Solid-State Processing....Pages 19-26
Modelling Transient Heat Conduction at Multiple Length and Time Scales: A Coupled Non-Equilibrium Molecular Dynamics/Continuum Approach....Pages 27-36
Multiscale Modeling of Amorphous Materials with Adaptivity....Pages 37-42
Thermodynamically-Consistent Multiscale Constitutive Modeling of Glassy Polymer Materials....Pages 43-51
Effective Wall Thickness of Single-Walled Carbon Nanotubes for Multi-Scale Analysis: The Problem and a Possible Solution....Pages 53-61
Discrete-Continuum Transition in Modelling Nanomaterials....Pages 63-74
Looking beyond Limitations of Diffraction Methods of Structural Analysis of Nanocrystalline Materials....Pages 75-88
Multiscale Modelling of Mechanical Anisotropy of Metals....Pages 89-98
Micromechanical Modeling of the Elastic Behavior of Multilayer Thin Films; Comparison with In Situ Data from X-Ray Diffraction....Pages 99-108
Two Minimisation Approximations for Joining Carbon Nanostructures....Pages 109-121
On the Eigenfrequencies of an Ordered System of Nanoobjects....Pages 123-132
Monitoring of Molecule Adsorption and Stress Evolutions by In-situ Microcantilever Systems....Pages 133-140
Using Thermal Gradients for Actuation in the Nanoscale....Pages 141-150
Systematic Design of Metamaterials by Topology Optimization....Pages 151-159
Modeling of Indentation Damage in Single and Multilayer Coatings....Pages 161-170
Reverse Hall–Petch Effect in Ultra Nanocrystalline Diamond....Pages 171-179
Elastic Fields in Quantum Dot Structures with Arbitrary Shapes and Interface Effects....Pages 181-189
Numerical Modelling of Nano Inclusions in Small and Large Deformations Using a Level-Set/Extended Finite Element Method....Pages 192-199
Thermo-Elastic Size-Dependent Properties of Nano-Composites with Imperfect Interfaces....Pages 201-209
Modeling the Stress Transfer between Carbon Nanotubes and a Polymer Matrix during Cyclic Deformation....Pages 211-220
Atomistic Studies of the Elastic Properties of Metallic BCC Nanowires and Films....Pages 221-230
Advanced Continuum-Atomistic Model of Materials Based on Coupled Boundary Element and Molecular Approaches....Pages 231-240
Finite Element Modelling Clay Nanocomposites and Interface Effects on Mechanical Properties....Pages 241-248
Small Scale and/or High Resolution Elasticity....Pages 249-259
Multiscale Molecular Modelling of Dispersion of Nanoparticles in Polymer Systems of Industrial Interest....Pages 261-270
Structural-Scaling Transitions in Mesodefect Ensembles and Properties of Bulk Nanostructural Materials Modeling and Experimental Study....Pages 271-278
Modeling Electrospinning of Nanofibers....Pages 279-292
Use of Reptation Dynamics in Modelling Molecular Interphase in Polymer Nano-Composite....Pages 293-301
Back Matter....Pages 303-340
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