05442nam 2200697Ia 450 991014428450332120230721030253.01-281-37389-397866113738940-470-18907-X0-470-18906-1(CKB)1000000000376600(EBL)343651(OCoLC)437209235(SSID)ssj0000237638(PQKBManifestationID)11202963(PQKBTitleCode)TC0000237638(PQKBWorkID)10192286(PQKB)10881984(MiAaPQ)EBC343651(Au-PeEL)EBL343651(CaPaEBR)ebr10233200(CaONFJC)MIL137389(EXLCZ)99100000000037660019920204d2007 uy 0engur|n|---|||||txtccrReviews in computational chemistry25[electronic resource] /edited by Kenny B. Lipkowitz, Thomas R. Cundari, editor emeritus Donald B. Boyd2nd ed.New York, N.Y. Wiley-VCH20071 online resource (450 p.)Reviews in computational chemistry ;25Description based upon print version of record.0-470-17998-8 Reviews in Computational Chemistry; Contents; 1. Determining the Glass Transition in Polymer Melts; Introduction; Phenomenology of the Glass Transition; Model Building; Chemically Realistic Modeling; Coarse-Grained Models; Coarse-Grained Models of the Bead-Spring Type; The Bond-Fluctuation Lattice Model; Simulation Methods; Monte Carlo Methods; Molecular Dynamics Method; Thermodynamic Properties; Dynamics in Super-Cooled Polymer Melts; Dynamics in the Bead-Spring Model; Dynamics in 1,4-Polybutadiene; Dynamic Heterogeneity; Summary; Acknowledgments; References2. Atomistic Modeling of FrictionIntroduction; Theoretical Background; Friction Mechanisms; Load-Dependence of Friction; Velocity-Dependence of Friction; Role of Interfacial Symmetry; Computational Aspects; Surface Roughness; Imposing Load and Shear; Imposing Constant Temperature; Bulk Systems; Computational Models; Selected Case Studies; Instabilities, Hysteresis, and Energy Dissipation; The Role of Atomic-Scale Roughness; Superlubricity; Self-Assembled Monolayers; Tribochemistry; Concluding Remarks; Acknowledgments; References3. Computing Free Volume, Structural Order, and Entropy of Liquids and GlassesIntroduction; Metrics for Structural Order; Crystal-Independent Structural Order Metrics; Structural Ordering Maps; Free Volume; Identifying Cavities and Computing Their Volumes; Computing Free Volumes; Computing Thermodynamics from Free Volumes; Relating Dynamics to Free Volumes; Entropy; Testing the Adam-Gibbs Relationship; An Alternative to Adam-Gibbs?; Conclusions; Acknowledgments; References; 4. The Reactivity of Energetic Materials at Extreme Conditions; Introduction; Chemical EquilibriumAtomistic Modeling of Condensed-Phase ReactionsFirst Principles Simulations of High Explosives; Conclusions; Acknowledgments; References; 5. Magnetic Properties of Atomic Clusters of the Transition Elements; Introduction; Basic Concepts; Experimental Studies of the Dependence of the Magnetic Moments with Cluster Size; Simple Explanation of the Decay of the Magnetic Moments with Cluster Size; Tight Binding Method; Tight Binding Approximation for the d Electrons; Introduction of s and p Electrons; Formulation of the Tight Binding Method in the Notation of Second QuantizationSpin-Density Functional TheoryGeneral Density Functional Theory; Spin Polarization in Density Functional Theory; Local Spin-Density Approximation (LSDA); Noncollinear Spin Density Functional Theory; Measurement and Interpretation of the Magnetic Moments of Nickel Clusters; Interpretation Using Tight Binding Calculations; Influence of the s Electrons; Density Functional Calculations for Small Nickel Clusters; Orbital Polarization; Clusters of Other 3d Elements; Chromium and Iron Clusters; Manganese Clusters; Clusters of the 4d Elements; Rhodium Clusters; Ruthenium and Palladium ClustersEffect of Adsorbed MoleculesVOLUME 25Reviews in Computational ChemistryKenny B. Lipkowitz and Thomas R. CundariThis Volume, Like Those Prior To It, Features Pedagogically Driven Reviews By Experts In Various Fields Of Computational Chemistry. Volume 25 Contains: Eight Chapters Covering The Glass Transition In Polymer Melts, Atomistic Modeling Of Friction, The Computation Of Free Volume, Structural Order And Entropy Of Liquids And Glasses, The Reactivity Of Materials At Extreme Conditions, Magnetic Properties Of Transition Metal Clusters, Multiconfigurational Quantum Methods For The Treatment Of HeReviews in Computational ChemistryChemistryData processingChemistryMathematicsChemistryData processing.ChemistryMathematics.542.85542/.8Lipkowitz Kenny B855564Boyd Donald B855565Cundari Thomas R.1964-857289MiAaPQMiAaPQMiAaPQBOOK9910144284503321Reviews in computational chemistry2264850UNINA