Molecular Dynamics of Nanostructures and Nanoionics: Simulations in Complex Systems - Molecular Dynamics of Nanostructures and Nanoionics: Simulations in Complex Systems -

Classification of Nanostructured Materials and Effects of Nano-Sizing What Are Nanostructured Materials?Classifications of Nanostructured Materials Found in the Literature Classification of Substructures by the Dimension of Elemental Structural Units and Dimension of Space Elemental Units of Nanostructures Substructures of Nanostructured Materials Substructures with Different Dimensionality Mixing or Coexistence of Substructures Dispersion of Nanoparticles in Matrices Treatment of network systems Expansion of the Classification Using Fractal Dimension for Assembly of Structural Units Classification by Using Fractal Dimensions Structures of spontaneously formed gel obtained by full atomistic MD simulations Monofractal and multifractal structures and classifications Characteristics of Porous Materials Classification of Porous Materials Based on the Apparent Dimension of the Structures Relation between Fractal Dimension of Holes and Porosity Different Kinds of Classifications Common Possible Measures of Nanostructured Materials Effects of Nano-Sizing Effects Related to the Surface Areas or Surface Regions and Possible Measures of Characteristics of Nano-Sizing Dissolution and nucleation of nanoparticles: Nernst–Noyes–nanoparticles: Nernst–Noyes–Whitney equation Determination of Size and Strain of Nanoparticles by X-ray Diffraction Patterns Effect of Changes of the Atomic Structure: Coordination Number and Formation of Different Phases Conclusion References Nanostructures in Nanoionics and Colloidal Chemistry: Overview and Problems Historical and Current Research on Nanoionics Nanostructures of Aggregates and Gels Fractal Dimension of Aggregates Conclusion References Fundamentals of Molecular Dynamics (MD) Simulations and Tools for Examining Nanostructured Materials Purpose of MD Simulations Treatment of Complex Structures Molecular Dynamics Methods Used for Material Designs Solving the Equation of Motion Algorithm Required Conditions for MD Simulations Periodic Boundary Conditions and Finite Size Effects System Size Effects Related to Crystallization Required System Sizes and Related Conditions Length scales in ionic systems such as Debye length Time Scales to Be Covered Relationship between Surfaces of Nanostructured Materials and PeriodicBoundary Conditions in MD Simulations Calculation of Coulombic Forces Treatment and Tools of Nanostructured Materials in MD Simulations Structural Information Obtained by Molecular Dynamics Simulations—With Examples of NaCl,Silicates, and Ionic Liquids Pair Correlation Functions Running Coordination Number and Fractal Dimension Analysis Charge Radial Distribution Function Determination of Debye Length from Charge Density Wave (CDW)Screening Length in Interfacial Systems Characterization of Complex Systems Existence of Different Length Scales in Ionic Systems Multifractality of Jump Path and Sites-Singularity Spectra,f(α)Calculation of the Singularity Spectrum Relationship between “Fractal Dimension of Random Walks,” and Power Law Exponent of MSD Examination of Network Structures Conclusion References Molecular Dynamics Simulations of Ionic Motions: Dynamic Heterogeneity as a Basis of Studies ofNanostructured Materials Characteristics of Ionic Motions in Ionically Conducting Melts and Glasses Mean-Squared Displacement and Characteristic Time Regions Events in Each Characteristic Time Region Caged Ion Dynamics in NCL Region Localized motions of ions in NCL regions Anharmonic and intermittent characters of caged ion dynamicsin nearly constant loss region:shapes of the density profile oflocalized ions Non-decaying part obtained from the Van Hove function found in the NCL region at low temperatures Relation between the Power Law Behavior of MSD and Trajectories of Ions Cooperative and correlated jumps of ions Power law region and coexistence of fast and slow ions Diffusive Region of MSD and Exchange of Fast and Slow Motion in Longer Time Scales Temperature Dependence of Characteristic Times Dynamic Heterogeneity: Coexistence of Slow and Fast Ions Heterogeneity Found in Individual Ionic Motions Fractal Dimension Analyses of Jump Paths and Walks Relation between Temporal and Spatial Terms in Dynamics Heterogeneous dynamics and mixing of them in longer time scales Exchanges between Fast and Slow Dynamics Conclusion References Molecular Dynamics Simulations of Nanoporous Systems: Mechanism of Enhanced Dynamics of Ions Introduction of Studies for Porous Systems Modeling of Nanoporous Materials Modeling of Porous Silica Modeling of Porous Silicate Enhanced Dynamics in Lithium Disilicate Systems in NVE Conditions MD Simulations of Porous Lithium Disilicate Comparison of MSD of Li Ions in the Porous and Original Systems Several Characteristic Regions of MSD of Li Ions in Original Lithium Disilicate Glass Mean-Squared Displacement of Si and O Atoms in Original Lithium Disilicate Glass Dynamical changes toward the maximum of the diffusion coefficient with the expansion of the system Further decrease of the dynamics with the expansion of the system Common Behaviors of Porous Lithium Disilicate and Composites Showing Enhanced Dynamics Relationships among Multifractal Random Walks, Heterogeneous Dynamics, and Power Law Exponent 9, of MSD The Role of the Caged Ion Dynamics in the Enhancement of Dynamics The Concept of Geometrical Degree of Freedom Changes in Coordination Polyhedra in Porous Systems Effects of Tightening of Cages and Formation of Larger Voids Relationships between Structure and Dynamics How to Separate Different Origins of Enhancement?Comparison with Porous Lithium Disilicate and Other Porous Composites Conclusion MD Simulations and Modeling of Porous Systems Preparation of Porous Lithium Disilicate and Porous Lithium Metasilicate References Molecular Dynamics Simulations of Nanoporous Systems: Dynamic Heterogeneity, Self-Organizationof Voids, and Self-Healing Processes Introduction of Dynamic Heterogeneity in Porous Systems Summary of the Enhanced Dynamics Found in Porous Lithium Disilicate Enhancement Caused by Loosening of Cages Explanation of the Mechanism by Geometrical Degrees of Freedom ofCoordination Polyhedra Heterogeneous Dynamics of Ions in Porous Lithium Silicates Non-Gaussian Parameters of Ions in the Porous System Self-Part of the Van Hove Functions in Porous Lithium Disilicates Percolative and Cooperative Aspect of the Dynamics Relation between Glass Transition and Changes of Slow Dynamics by Introducing Pores Self-Organization of Larger Voids Effect of Stress Tensor on the Enhancement Self-Healing Process in NPT Conditions Self-Healing Process in Porous Lithium Disilicate Self-healing Process in Porous Lithium Metasilicate Perspective of Research for Healing Processes Applications of Healing Properties Multifractal Nature and Possible Scale Gaps in the Problems of Healing and Nanofractures Conclusion Summary of MD Simulations and Modeling of Porous Silicates References Full Atomistic Simulations of Nanocolloidal Solutions: Formation of Clusters, Aggregates, and Gels Spontaneous Formation of Aggregates and Gels from the Nanocolloidal Silica in NaCl Solutions Molecular Dynamics Simulation of Colloidal Systems Modeling of Colloidal Systems Preparation of Colloidal Units Preparations of the Complex System with Colloidal Units, Water and Salt Structural Changes with Coagulation Caused by Salt Changes in the Network Structures and the Formation of Gels Reconstruction of Si-O Bonds during Formation of Gels and Distribution of Q„ Structures Pair Correlation Functions and Running Coordination Numbers Barrier for Coagulation Concept of the Potential of Mean Force Structure Surrounding Colloidal Silica–Running Coordination Numbers Comparison with Description by the DLVO Model The Structural and Dynamical Changes of Water with Variations in the NaCl Concentration Structural Changes of Water and Polyamorphism Gradual Changes of Density of Water during the Formation of Gel Dynamical Changes in Water and Other Constituents Other Approaches Conclusion Potential Function and Parameters Used in Atomistic Simulations References Nanostructures of Aggregates and Gels Formed by Fully Atomistic Molecular Dynamics Simulations Multiple Network Structures Found in Gels Structure of the Silica Part Pair correlation functions of Si–Si pairs: characteristics of silica part in clusters, aggregates, and gels Coexistence of two length scale regions Fractal Dimensions of the Network Structures Comparison of two- and three-dimensional fractal dimensions Fractal dimension obtained from 3-D structure Comparison of fractal dimensions obtained by MD and thoseobtained in experiments Multifractal Structures in Silica Gels: Coexistence of Different Length Scales Formation of Super-Aggregates and Multifractal Structures Classifications of Clusters, Aggregates, and Gels by Multifractality Dendrogram of the Network Connection Structure of the Water Part in Gels Historical Views for High Density and Low Density Water Changes of Water Structures Related to the Polyamorphism Structure of the Salt Part in Gels Conclusion References Afterword