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[null,"1.","Record Nr.",null,"UNINA9910481030703321"]
[null,null,"Autore",null,"Ferziger Joel H"]
[null,null,"Titolo",null,"Computational Methods for Fluid Dynamics [[electronic resource] /] / by Joel H. Ferziger, Milovan Peric"]
[null,null,"Pubbl/distr/stampa",null,"Berlin, Heidelberg : , : Springer Berlin Heidelberg : , : Imprint : Springer, , 1996"]
[null,null,"ISBN",null,"3-642-97651-4"]
[null,null,"Edizione",null,"[1st ed. 1996.]"]
[null,null,"Descrizione fisica",null,"1 online resource (XIV, 364 p.)"]
[null,null,"Disciplina",null,"532/.05/015194"]
[null,null,"Soggetti",null,"Mechanics"]
[{"$nulls":4},"Mechanics, Applied"]
[{"$nulls":4},"Physics"]
[{"$nulls":4},"Theoretical and Applied Mechanics"]
[{"$nulls":4},"Mathematical Methods in Physics"]
[{"$nulls":4},"Numerical and Computational Physics, Simulation"]
[null,null,"Lingua di pubblicazione",null,"Inglese"]
[null,null,"Formato",null,"Materiale a stampa"]
[null,null,null,"Livello bibliografico","Monografia"]
[null,null,null,"Note generali","Bibliographic Level Mode of Issuance: Monograph"]
[null,null,null,"Nota di bibliografia","Includes bibliographical references and index."]
[null,null,"Nota di contenuto",null,"1. Basic Concepts of Fluid Flow -- 1.1 Introduction -- 1.2 Conservation Principles -- 1.3 Mass Conservation -- 1.4 Momentum Conservation -- 1.5 Conservation of Scalar Quantities -- 1.6 Dimensionless Form of Equations -- 1.7 Simplified Mathematical Models -- 1.8 Mathematical Classification of Flows -- 1.9 Plan of This Book -- 2. Introduction to Numerical Methods -- 2.1 Approaches to Fluid Dynamical Problems -- 2.2 What is CFD? -- 2.3 Possibilities and Limitations of Numerical Methods -- 2.4 Components of a Numerical Solution Method -- 2.5 Properties of Numerical Solution Methods -- 2.6 Discretization Approaches -- 3. Finite Difference Methods -- 3.1 Introduction -- 3.2 Basic Concept -- 3.3 Approximation of the First Derivative -- 3.4 Approximation of the Second Derivative -- 3.5 Approximation of Mixed Derivatives -- 3.6 Approximation of Other Terms -- 3.7 Implementation of Boundary Conditions -- 3.8 An Introduction to Spectral Methods -- 3.9 The Algebraic Equation System -- 3.10 Discretization Errors -- 3.11 Example -- 4. Finite Volume Methods -- 4.1 Introduction -- 4.2 Approximation of Surface Integrals -- 4.3 Approximation of Volume Integrals -- 4.4 Interpolation Practices -- 4.5 Deferred Correction -- 4.6 Implementation of Boundary Conditions -- 4.7 The Algebraic Equation System -- 4.8 Examples -- 5. Solution of "]
[{"$nulls":4},"Linear Equation Systems -- 5.1 Introduction -- 5.2 Direct Methods -- 5.3 Iterative Methods -- 5.4 Coupled Equations and Their Solution -- 5.5 Non-Linear Equations and their Solution -- 5.6 Convergence Criteria -- 5.7 Examples -- 6. Methods for Unsteady Problems -- 6.1 Introduction -- 6.2 Methods for Initial Value Problems in ODEs -- 6.3 Application to the Generic Transport Equation -- 6.4 Examples -- 7. Solution of the Navier-Stokes Equations -- 7.1 Special Features of the Navier-Stokes Equations -- 7.2 Choice of Variable Arrangement on the Grid -- 7.3 Calculation of the Pressure -- 7.4 Other Methods -- 7.5 Solution Methods for the Navier-Stokes Equations -- 7.6 Note on Pressure and Incompressibility -- 7.7 Boundary Conditions for the Navier-Stokes Equations -- 7.8 Examples -- 8. Complex Geometries -- 8.1 The Choice of Grid -- 8.2 Grid Generation -- 8.3 The Choice of Velocity Components -- 8.4 The Choice of Variable Arrangement -- 8.5 Finite Difference Methods -- 8.6 Finite Volume Methods -- 8.7 Control-Volume-Based Finite Element Methods -- 8.8 Pressure-Correction Equation -- 8.9 Axisymmetric Problems -- 8.10 Implementation of Boundary Conditions -- 8.11 Examples -- 9. Turbulent Flows -- 9.1 Introduction -- 9.2 Direct Numerical Simulation (DNS) -- 9.3 Large Eddy Simulation (LES) -- 9.4 RANS Models -- 9.5 Reynolds Stress Models -- 10. Compressible Flow -- 10.1 Introduction -- 10.2 Pressure-Correction Methods for Arbitrary Mach Number -- 10.3 Methods Designed for Compressible Flow -- 11. Efficiency and Accuracy Improvement -- 11.1 Multigrid Methods for Flow Calculation -- 11.2 Adaptive Grid Methods and Local Grid Refinement -- 11.3 Parallel Computing in CFD -- 12. Special Topics -- 12.1 Moving Grids -- 12.2 Free Surface Flows -- 12.3 Heat Transfer -- 12.4 Flow With Variable Fluid Properties -- 12.5 Meteorological and Oceanographic Applications -- 12.6 Combustion -- A. Appendeces -- A.1 List of Computer Codes and How to Access Them -- A.2 List of Frequently Used Abbreviations."]
[null,null,null,"Sommario/riassunto","The book offers an overview of the techniques used to solve problems in fluid mechanics on computers and describes in detail those most often used in practice. Included are advanced techniques in computational fluid dynamics, like direct and large-eddy simulation of turbulence, multigrid methods, parallel computing, moving grids, structured, block-structured and unstructured boundary-fitted grids, free surface flows. The book shows common roots and basic principles for many apparently different methods. The issues of numerical accuracy, estimation and reduction of numerical errors are dealt with in detail, with many examples. The book also contains a great deal of practical advice for code developers and users. The book is designed to be equally useful to beginners and experts. All computer codes can be accessed from the publisher's server ftp.springer.de on the internet."]
[null,"2.","Record Nr.",null,"UNINA9910143176403321"]
[null,null,"Autore",null,"Boyd Donald B."]
[null,null,"Titolo",null,"Reviews in computational chemistry . Volume 17 / / Donald B. Boyd, Kenny B. Lipkowitz, Thomas R. Cundari"]
[null,null,"Pubbl/distr/stampa",null,"New York, NY : , : John Wiley & Sons, Inc., , [2001]"]
[{"$nulls":4},"©2001"]
[null,null,"ISBN",null,"1-280-36631-1"]
[{"$nulls":4},"9786610366316"]
[{"$nulls":4},"0-470-35124-1"]
[{"$nulls":4},"0-471-45881-3"]
[{"$nulls":4},"0-471-22441-3"]
[null,null,"Edizione",null,"[1st ed.]"]
[null,null,"Descrizione fisica",null,"1 online resource (431 p.)"]
[null,null,"Collana",null,"Reviews in computational chmistry ; ; 17"]
[null,null,"Disciplina",null,"542.85"]
[null,null,"Soggetti",null,"Chemistry - Data processing"]
[{"$nulls":4},"Chemistry - Research"]
[{"$nulls":4},"Electronic books."]
[null,null,"Lingua di pubblicazione",null,"Inglese"]
[null,null,"Formato",null,"Materiale a stampa"]
[null,null,null,"Livello bibliografico","Monografia"]
[null,null,null,"Note generali","Description based upon print version of record."]
[null,null,"Nota di contenuto",null,"Reviews in Computational Chemistry Volume 17; Preface; Contents; Contributors; Contributors to Previous Volumes*; 1. Small Molecule Docking and Scoring; Introduction; Algorithms for Molecular Docking; The Docking Problem; Placing Fragments and Rigid Molecules; Flexible Ligand Docking; Handling Protein Flexibility; Docking of Combinatorial Libraries; Scoring; Shape and Chemical Complementary Scores; Force Field Scoring; Empirical Scoring Functions; Knowledge-Based Scoring Functions; Comparing Scoring Functions in Docking Experiments: Consensus Scoring"]
[{"$nulls":4},"From Molecular Docking to Virtual ScreeningProtein Data Preparation; Ligand Database Preparation; Docking Calculation; Postprocessing; Applications; Docking as a Virtual Screening Tool; Docking as a Ligand Design Tool; Concluding Remarks; Acknowledgments; References; 2. Protein-Protein Docking; Introduction; Why This Topic?; Protein-Protein Binding Data; Challenges for Computational Docking Studies; Computational Approaches to the Docking Problem; Docking = Sampling + Scoring; Rigid-Body Docking; Flexible Docking; Example; Estimating the Extent of Conformational Change upon Binding"]
[{"$nulls":4},"Rigid-Body DockingFlexible Docking with Side-Chain Flexibility; "]
[{"$nulls":4},"Flexible Docking with Full Flexibility; Future Directions; Conclusions; References; 3. Spin-Orbit Coupling in Molecules; What It Is All About; The Fourth Electronic Degree of Freedom; The Stern-Gerlach Experiment; Zeeman Spectroscopy; Spin Is a Quantum Effect; Angular Momenta; Orbital Angular Momentum; General Angular Momenta; Spin Angular Momentum; Spin-Orbit Hamiltonians; Full One- and Two-Electron Spin-Orbit Operators; Valence-Only Spin-Orbit Hamiltonians; Effective One-Electron Spin-Orbit Hamiltonians; Symmetry"]
[{"$nulls":4},"Transformation Properties of the Wave FunctionTransformation Properties of the Hamiltonian; Matrix Elements; Examples; Summary; Computational Aspects; General Considerations; Evaluation of Spin-Orbit Integrals; Perturbational Approaches to Spin-Orbit Coupling; Variational Procedures; Comparison of Fine-Structure Splittings with Experiment; First-Order Spin-Orbit Splitting; Second-Order Spin-Orbit Splitting; Spin-Forbidden Transitions; Radiative Transitions; Nonradiative Transitions; Summary and Outlook; Acknowledgments; References; 4. Cellular Automata Models of Aqueous Solution Systems"]
[{"$nulls":4},"IntroductionCellular Automata; Historical Background; The General Structure; Cell Movement; Movement (Transition) Rules; Collection of Data; Aqueous Solution Systems; Water as a System; The Molecular Model; Significance of the Rules; Studies of Water and Solution Phenomena; A Cellular Automata Model of Water; The Hydrophobic Effect; Solute Dissolution; Aqueous Diffusion; Immiscible Liquids and Partitioning; Micelle Formation; Membrane Permeability; Acid Dissociation; Percolation; Solution Kinetic Models; First-Order Kinetics; Kinetic and Thermodynamic Reaction Control; Excited-State Kinetics"]
[{"$nulls":4},"Second-Order Kinetics"]
[null,null,null,"Sommario/riassunto","Computational chemistry is increasingly used in most areas of molecular science including organic, inorganic, medicinal, biological, physical, and analytical chemistry. Researchers in these fields who do molecular modelling need to understand and stay current with recent developments. This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Two chapters focus on molecular docking, one of which relates to drug discovery and cheminformatics and the other to proteomics. In addition, this volume contains tutorials on spin-orbit coupling and ce"]