Molecular Dynamics of Nanostructures and Nanoionics: Simulations in Complex Systems

Classification of Nanostructured Materials and Effects of Nano-SizingWhat Are Nanostructured Materials?Classifications of Nanostructured Materials Found in the LiteratureClassification of Substructures by the Dimension of Elemental Structural Units and Dimension of SpaceElemental Units of NanostructuresSubstructures of Nanostructured MaterialsSubstructures with Different DimensionalityMixing or Coexistence of SubstructuresDispersion of Nanoparticles in MatricesTreatment of network systemsExpansion of the Classification Using Fractal Dimension for Assembly of Structural UnitsClassification by Using Fractal DimensionsStructures of spontaneously formed gel obtained by full atomistic MD simulationsMonofractal and multifractal structures and classificationsCharacteristics of Porous MaterialsClassification of Porous Materials Based on the Apparent Dimension of the StructuresRelation between Fractal Dimension of Holes and PorosityDifferent Kinds of ClassificationsCommon Possible Measures of Nanostructured MaterialsEffects of Nano-SizingEffects Related to the Surface Areas or Surface Regions and Possible Measures of Characteristics of Nano-SizingDissolution and nucleation of nanoparticles: Nernst–Noyes–nanoparticles: Nernst–Noyes–Whitney equationDetermination of Size and Strain of Nanoparticles by X-ray Diffraction PatternsEffect of Changes of the Atomic Structure: Coordination Number and Formation of Different PhasesConclusionReferencesNanostructures in Nanoionics and Colloidal Chemistry: Overview and ProblemsHistorical and Current Research on NanoionicsNanostructures of Aggregates and GelsFractal Dimension of AggregatesConclusionReferencesFundamentals of Molecular Dynamics (MD) Simulations and Tools for Examining Nanostructured MaterialsPurpose of MD SimulationsTreatment of Complex StructuresMolecular Dynamics Methods Used for Material DesignsSolving the Equation of MotionAlgorithmRequired Conditions for MD SimulationsPeriodic Boundary Conditions and Finite Size EffectsSystem Size Effects Related to CrystallizationRequired System Sizes and Related ConditionsLength scales in ionic systems such as Debye lengthTime Scales to Be CoveredRelationship between Surfaces of Nanostructured Materials and PeriodicBoundary Conditions in MD SimulationsCalculation of Coulombic ForcesTreatment and Tools of Nanostructured Materials in MD SimulationsStructural Information Obtained by Molecular Dynamics Simulations—With Examples of NaCl,Silicates, and Ionic LiquidsPair Correlation FunctionsRunning Coordination Number and Fractal Dimension AnalysisCharge Radial Distribution FunctionDetermination of Debye Length from Charge Density Wave (CDW)Screening Length in Interfacial SystemsCharacterization of Complex SystemsExistence of Different Length Scales in Ionic SystemsMultifractality of Jump Path and Sites-Singularity Spectra,f(α)Calculation of the Singularity SpectrumRelationship between “Fractal Dimension of Random Walks,” and Power Law Exponent of MSDExamination of Network StructuresConclusionReferencesMolecular Dynamics Simulations of Ionic Motions: Dynamic Heterogeneity as a Basis of Studies ofNanostructured MaterialsCharacteristics of Ionic Motions in Ionically Conducting Melts and GlassesMean-Squared Displacement and Characteristic Time RegionsEvents in Each Characteristic Time RegionCaged Ion Dynamics in NCL RegionLocalized motions of ions in NCL regionsAnharmonic and intermittent characters of caged ion dynamicsin nearly constant loss region:shapes of the density profile oflocalized ionsNon-decaying part obtained from the Van Hove function found in the NCL region at low temperaturesRelation between the Power Law Behavior of MSD and Trajectories of IonsCooperative and correlated jumps of ionsPower law region and coexistence of fast and slow ionsDiffusive Region of MSD and Exchange of Fast and Slow Motion in Longer Time ScalesTemperature Dependence of Characteristic TimesDynamic Heterogeneity: Coexistence of Slow and Fast IonsHeterogeneity Found in Individual Ionic MotionsFractal Dimension Analyses of Jump Paths and WalksRelation between Temporal and Spatial Terms in DynamicsHeterogeneous dynamics and mixing of them in longer time scalesExchanges between Fast and Slow DynamicsConclusionReferencesMolecular Dynamics Simulations of Nanoporous Systems: Mechanism of Enhanced Dynamics of IonsIntroduction of Studies for Porous SystemsModeling of Nanoporous MaterialsModeling of Porous SilicaModeling of Porous SilicateEnhanced Dynamics in Lithium Disilicate Systems in NVE ConditionsMD Simulations of Porous Lithium DisilicateComparison of MSD of Li Ions in the Porous and Original SystemsSeveral Characteristic Regions of MSD of Li Ions in Original Lithium Disilicate GlassMean-Squared Displacement of Si and O Atoms in Original Lithium Disilicate GlassDynamical changes toward the maximum of the diffusion coefficient with the expansion of the systemFurther decrease of the dynamics with the expansion of the systemCommon Behaviors of Porous Lithium Disilicate and Composites Showing Enhanced DynamicsRelationships among Multifractal Random Walks, Heterogeneous Dynamics, and Power Law Exponent 9, of MSDThe Role of the Caged Ion Dynamics in the Enhancement of DynamicsThe Concept of Geometrical Degree of FreedomChanges in Coordination Polyhedra in Porous SystemsEffects of Tightening of Cages and Formation of Larger VoidsRelationships between Structure and DynamicsHow to Separate Different Origins of Enhancement?Comparison with Porous Lithium Disilicate and Other Porous CompositesConclusionMD Simulations and Modeling of Porous SystemsPreparation of Porous Lithium Disilicate and Porous Lithium MetasilicateReferencesMolecular Dynamics Simulations of Nanoporous Systems: Dynamic Heterogeneity, Self-Organizationof Voids, and Self-Healing ProcessesIntroduction of Dynamic Heterogeneity in Porous SystemsSummary of the Enhanced Dynamics Found in Porous Lithium DisilicateEnhancement Caused by Loosening of CagesExplanation of the Mechanism by Geometrical Degrees of Freedom ofCoordination PolyhedraHeterogeneous Dynamics of Ions in Porous Lithium SilicatesNon-Gaussian Parameters of Ions in the Porous SystemSelf-Part of the Van Hove Functions in Porous Lithium DisilicatesPercolative and Cooperative Aspect of the DynamicsRelation between Glass Transition and Changes of Slow Dynamics by Introducing PoresSelf-Organization of Larger VoidsEffect of Stress Tensor on the EnhancementSelf-Healing Process in NPT ConditionsSelf-Healing Process in Porous Lithium DisilicateSelf-healing Process in Porous Lithium MetasilicatePerspective of Research for Healing ProcessesApplications of Healing PropertiesMultifractal Nature and Possible Scale Gaps in the Problems of Healing and NanofracturesConclusionSummary of MD Simulations and Modeling of Porous SilicatesReferencesFull Atomistic Simulations of Nanocolloidal Solutions: Formation of Clusters, Aggregates, and GelsSpontaneous Formation of Aggregates and Gels from the Nanocolloidal Silica in NaCl SolutionsMolecular Dynamics Simulation of Colloidal SystemsModeling of Colloidal SystemsPreparation of Colloidal UnitsPreparations of the Complex System with Colloidal Units, Water and SaltStructural Changes with Coagulation Caused by SaltChanges in the Network Structures and the Formation of GelsReconstruction of Si-O Bonds during Formation of Gels and Distribution of Q„ StructuresPair Correlation Functions and Running Coordination NumbersBarrier for CoagulationConcept of the Potential of Mean ForceStructure Surrounding Colloidal Silica–Running Coordination NumbersComparison with Description by the DLVO ModelThe Structural and Dynamical Changes of Water with Variations in the NaCl ConcentrationStructural Changes of Water and PolyamorphismGradual Changes of Density of Water during the Formation of GelDynamical Changes in Water and Other ConstituentsOther ApproachesConclusionPotential Function and Parameters Used in Atomistic SimulationsReferencesNanostructures of Aggregates and Gels Formed by Fully Atomistic Molecular Dynamics SimulationsMultiple Network Structures Found in GelsStructure of the Silica PartPair correlation functions of Si–Si pairs: characteristics of silica part in clusters, aggregates, and gelsCoexistence of two length scale regionsFractal Dimensions of the Network StructuresComparison of two- and three-dimensional fractal dimensionsFractal dimension obtained from 3-D structureComparison of fractal dimensions obtained by MD and thoseobtained in experimentsMultifractal Structures in Silica Gels: Coexistence of Different Length ScalesFormation of Super-Aggregates and Multifractal StructuresClassifications of Clusters, Aggregates, and Gels by MultifractalityDendrogram of the Network ConnectionStructure of the Water Part in GelsHistorical Views for High Density and Low Density WaterChanges of Water Structures Related to the PolyamorphismStructure of the Salt Part in GelsConclusionReferencesAfterword
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