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Preface; Contents; Contributors; 1 Sequential and Concurrent Multiscale Modeling of Multiphysics: From Atoms to Continuum; 1.1 Introduction; 1.2 Molecular Dynamics Simulation of Multiphysics; 1.2.1 Reformulation of Nosé-Hoover Thermostat; 1.2.2 Hamiltonian of the Material System; 1.2.3 Objectivity in Molecular Dynamics; 1.3 Thermoelasticity and Sequential Multiscale Modeling; 1.3.1 Governing Equations of Thermoelasticity; 1.3.2 Material Constants from Molecular Dynamics Simulation; 1.3.2.1 Elastic Constants; 1.3.2.2 Thermal Conductivity
1.3.2.3 Specific Heat and Thermal Expansion Coefficients1.4 Concurrent Multiscale Modeling from Atoms to Genuine Continuum; 1.4.1 One Specimen, Two Regions; 1.4.2 Interfacial Conditions; 1.4.3 Multiple Time Scale Algorithm; 1.4.4 Sample Problems and Numerical Results; 1.4.4.1 Material Constants Obtained from MD Simulations; 1.4.4.2 Material Constants: Comparison with Other Researchers' Work; 1.4.4.3 Case Studies; 1.5 Discussions; References; 2 Atomistic Modelling of Nanoindentation of Multilayered Graphene-Reinforced Nanocomposites; 2.1 Introduction and Background
2.1.1 Experimental Techniques in Nanoindentation2.1.2 Analytical Modelling of Nanoindentation; 2.1.3 Atomistic Modelling of Nanoindentation; 2.2 Basic Concepts of Molecular Dynamics Simulations; 2.3 Molecular Dynamics Simulation of Graphene-Reinforced Nanocomposites; 2.3.1 Indentation of a Single Layer of Graphene; 2.3.2 Indentation of Multilayers of Graphene Sheets; 2.3.3 Indentation of Polyethylene; 2.3.4 Single-Layer Graphene-Reinforced Polyethylene; 2.3.5 Graphene-Reinforced Multilayered Polyethylene Composites; 2.4 Concluding Remarks; References
3 Molecular Dynamics Studies of Load Transfer in Nanocomposites Reinforced by Defective Carbon Nanotube3.1 Introduction; 3.1.1 Interfacial Shear Strength; 3.1.2 Buckling Behavior; 3.1.3 Objectives; 3.2 Fundamental Aspects of MD Simulation Techniques; 3.2.1 Numerical Simulation Techniques; 3.2.2 Molecular Modeling of Pull-Out Simulation; 3.2.2.1 Molecular Structure of CNTs with Defects and Functionalization; 3.2.2.2 Cured versus Uncured Polymer; 3.2.2.3 Construction of Nanocomposite RVE; 3.2.3 Molecular Modeling of Compressive Load Simulation; 3.2.3.1 Molecular Structure of CNTs with Defects
3.2.3.2 Construction of Freestanding CNT and Nanocomposite RVE3.3 Molecular Dynamics Simulation; 3.3.1 Pull-Out Simulation; 3.3.1.1 CNT Pull-Out Method; 3.3.1.2 Evaluation of ISS; 3.3.2 Compressive Load Simulation; 3.3.2.1 CNT and RVE Compressive Load Method; 3.3.2.2 Evaluation of Buckling Behavior; 3.4 Results and Discussions; 3.4.1 Analysis of Pull-Out Simulation; 3.4.1.1 MD Model Validation; 3.4.1.2 Effect of Vacancy Defects upon ISS; 3.4.1.3 Effect of Carbon Adatom upon ISS; 3.4.1.4 Effect of SW Defect upon ISS; 3.4.1.5 Effect of Phenyl Functional Group upon ISS
1.3.2.3 Specific Heat and Thermal Expansion Coefficients1.4 Concurrent Multiscale Modeling from Atoms to Genuine Continuum; 1.4.1 One Specimen, Two Regions; 1.4.2 Interfacial Conditions; 1.4.3 Multiple Time Scale Algorithm; 1.4.4 Sample Problems and Numerical Results; 1.4.4.1 Material Constants Obtained from MD Simulations; 1.4.4.2 Material Constants: Comparison with Other Researchers' Work; 1.4.4.3 Case Studies; 1.5 Discussions; References; 2 Atomistic Modelling of Nanoindentation of Multilayered Graphene-Reinforced Nanocomposites; 2.1 Introduction and Background
2.1.1 Experimental Techniques in Nanoindentation2.1.2 Analytical Modelling of Nanoindentation; 2.1.3 Atomistic Modelling of Nanoindentation; 2.2 Basic Concepts of Molecular Dynamics Simulations; 2.3 Molecular Dynamics Simulation of Graphene-Reinforced Nanocomposites; 2.3.1 Indentation of a Single Layer of Graphene; 2.3.2 Indentation of Multilayers of Graphene Sheets; 2.3.3 Indentation of Polyethylene; 2.3.4 Single-Layer Graphene-Reinforced Polyethylene; 2.3.5 Graphene-Reinforced Multilayered Polyethylene Composites; 2.4 Concluding Remarks; References
3 Molecular Dynamics Studies of Load Transfer in Nanocomposites Reinforced by Defective Carbon Nanotube3.1 Introduction; 3.1.1 Interfacial Shear Strength; 3.1.2 Buckling Behavior; 3.1.3 Objectives; 3.2 Fundamental Aspects of MD Simulation Techniques; 3.2.1 Numerical Simulation Techniques; 3.2.2 Molecular Modeling of Pull-Out Simulation; 3.2.2.1 Molecular Structure of CNTs with Defects and Functionalization; 3.2.2.2 Cured versus Uncured Polymer; 3.2.2.3 Construction of Nanocomposite RVE; 3.2.3 Molecular Modeling of Compressive Load Simulation; 3.2.3.1 Molecular Structure of CNTs with Defects
3.2.3.2 Construction of Freestanding CNT and Nanocomposite RVE3.3 Molecular Dynamics Simulation; 3.3.1 Pull-Out Simulation; 3.3.1.1 CNT Pull-Out Method; 3.3.1.2 Evaluation of ISS; 3.3.2 Compressive Load Simulation; 3.3.2.1 CNT and RVE Compressive Load Method; 3.3.2.2 Evaluation of Buckling Behavior; 3.4 Results and Discussions; 3.4.1 Analysis of Pull-Out Simulation; 3.4.1.1 MD Model Validation; 3.4.1.2 Effect of Vacancy Defects upon ISS; 3.4.1.3 Effect of Carbon Adatom upon ISS; 3.4.1.4 Effect of SW Defect upon ISS; 3.4.1.5 Effect of Phenyl Functional Group upon ISS