ed. Sidney Yip1-4020-3286-2, 1-4020-3287-0, 978-1-4020-3286-8, 978-1-4020-3287-5
Table of contents :
HANDBOOK OF MATERIALS MODELING……Page 2
CONTENTS……Page 6
PREFACE……Page 7
LIST OF SUBJECT EDITORS……Page 9
LIST OF CONTRIBUTORS……Page 10
DETAILED TABLE OF CONTENTS……Page 27
5.1 INTRODUCTION: RATE PROCESSES……Page 38
5.2 A MODERN PERSPECTIVE ON TRANSITION STATE THEORY……Page 43
5.3 TRANSITION PATH SAMPLING……Page 54
5.4 SIMULATING REACTIONS THAT OCCUR ONCE IN A BLUE MOON……Page 66
5.5 ORDER PARAMETER APPROACH TO UNDERSTANDING AND QUANTIFYING THE PHYSICO-CHEMICAL BEHAVIOR OF COMPLEX SYSTEMS……Page 81
5.6 DETERMINING REACTION MECHANISMS……Page 95
5.7 STOCHASTIC THEORY OF RATE PROCESSES……Page 103
5.8 APPROXIMATE QUANTUM MECHANICAL METHODS FOR RATE COMPUTATION IN COMPLEX SYSTEMS……Page 141
5.9 QUANTUM RATE THEORY: A PATH INTEGRAL CENTROID PERSPECTIVE……Page 158
5.10 QUANTUM THEORY OF REACTIVE SCATTERING AND ADSORPTION AT SURFACES……Page 180
5.11 STOCHASTIC CHEMICAL KINETICS……Page 201
5.12 KINETIC MONTE CARLO SIMULATION OF NON-EQUILIBRIUM LATTICE-GAS MODELS……Page 219
5.13 SIMPLE MODELS FOR NANOCRYSTAL GROWTH……Page 234
5.14 DIFFUSION IN SOLIDS……Page 251
5.15 KINETIC THEORY AND SIMULATION OF SINGLE-CHANNEL WATER TRANSPORT……Page 261
5.16 SIMPLIFIED MODELS OF PROTEIN FOLDING……Page 287
5.17 PROTEIN FOLDING: DETAILED MODELS……Page 301
6.1 POINT DEFECTS……Page 313
6.2 POINT DEFECTS IN METALS……Page 317
6.3 DEFECTS AND IMPURITIES IN SEMICONDUCTORS……Page 339
6.4 POINT DEFECTS IN SIMPLE IONIC SOLIDS……Page 351
6.5 FAST ION CONDUCTORS……Page 362
6.6 DEFECTS AND ION MIGRATION IN COMPLEX OXIDES……Page 376
6.7 INTRODUCTION: MODELING CRYSTAL INTERFACES……Page 386
6.8 ATOMISTIC METHODS FOR STRUCTURE–PROPERTY CORRELATIONS……Page 392
6.9 STRUCTURE AND ENERGY OF GRAIN BOUNDARIES……Page 413
6.10 HIGH-TEMPERATURE STRUCTURE AND PROPERTIES OF GRAIN BOUNDARIES……Page 444
6.11 CRYSTAL DISORDERING IN MELTING AND AMORPHIZATION……Page 468
6.12 ELASTIC BEHAVIOR OF INTERFACES……Page 483
6.13 GRAIN BOUNDARIES IN NANOCRYSTALLINE MATERIALS……Page 513
7.1 INTRODUCTION: MICROSTRUCTURE……Page 538
7.2 PHASE-FIELD MODELING……Page 542
7.3 PHASE-FIELD MODELING OF SOLIDIFICATION……Page 559
7.4 COHERENT PRECIPITATION – PHASE FIELD METHOD……Page 571
7.5 FERROIC DOMAIN STRUCTURES USING GINZBURG–LANDAU METHODS……Page 597
7.6 PHASE-FIELD MODELING OF GRAIN GROWTH……Page 610
7.7 RECRYSTALLIZATION SIMULATION BY USE OF CELLULAR AUTOMATA……Page 625
7.8 MODELING COARSENING DYNAMICS USING INTERFACE TRACKING METHODS……Page 656
7.9 KINETIC MONTE CARLO METHOD TO MODEL DIFFUSION CONTROLLED PHASE TRANSFORMATIONS IN THE SOLID STATE……Page 674
7.10 DIFFUSIONAL TRANSFORMATIONS: MICROSCOPIC KINETIC APPROACH……Page 700
7.11 MODELING THE DYNAMICS OF DISLOCATION ENSEMBLES……Page 720
7.12 DISLOCATION DYNAMICS – PHASE FIELD……Page 738
7.13 LEVEL SET DISLOCATION DYNAMICS METHOD……Page 757
7.14 COARSE-GRAINING METHODOLOGIES FOR DISLOCATION ENERGETICS AND DYNAMICS……Page 774
7.15 LEVEL SET METHODS FOR SIMULATION OF THIN FILM GROWTH……Page 785
7.16 STOCHASTIC EQUATIONS FOR THIN FILM MORPHOLOGY……Page 799
7.17 MONTE CARLO METHODS FOR SIMULATING THIN FILM DEPOSITION……Page 810
7.18 MICROSTRUCTURE OPTIMIZATION……Page 825
7.19 MICROSTRUCTURAL CHARACTERIZATION ASSOCIATED WITH SOLID–SOLID TRANSFORMATIONS……Page 843
8.1 MESOSCALE MODELS OF FLUID DYNAMICS……Page 855
8.2 FINITE DIFFERENCE, FINITE ELEMENT AND FINITE VOLUME METHODS……Page 859
8.3 MESHLESS METHODS FOR NUMERICAL SOLUTION OF PARTIAL DIFFERENTIAL EQUATIONS……Page 891
8.4 LATTICE BOLTZMANN METHODS FOR MULTISCALE FLUID PROBLEMS……Page 919
8.5 DISCRETE SIMULATION AUTOMATA……Page 931
8.6 DISSIPATIVE PARTICLE DYNAMICS……Page 946
8.7 THE DIRECT SIMULATION MONTE CARLO METHOD……Page 956
8.8 HYBRID ATOMISTIC–CONTINUUM FORMULATIONS FOR MULTISCALE HYDRODYNAMICS……Page 966
9.1 POLYMERS AND SOFT MATTER……Page 995
9.2 ATOMISTIC POTENTIALS FOR POLYMERS AND ORGANIC MATERIALS……Page 1000
9.3 ROTATIONAL ISOMERIC STATE METHODS……Page 1013
9.4 MONTE CARLO SIMULATION OF CHAIN MOLECULES……Page 1021
9.5 THE BOND FLUCTUATION MODEL AND OTHER LATTICE MODELS……Page 1036
9.6 STOKESIAN DYNAMICS SIMULATIONS FOR PARTICLE LADEN FLOWS……Page 1044
9.7 BROWNIAN DYNAMICS SIMULATIONS OF POLYMERS AND SOFT MATTER……Page 1055
9.8 MECHANICS OF LIPID BILAYER MEMBRANES……Page 1067
9.9 FIELD-THEORETIC SIMULATIONS……Page 1080
Perspective 1 PROGRESS IN UNIFYING CONDENSEDMATTER THEORY……Page 1092
Perspective 2 THE FUTURE OF SIMULATIONS INMATERIALS SCIENCE……Page 1095
Perspective 3 MATERIALS BY DESIGN……Page 1099
Perspective 4 MODELING AT THE SPEED OF LIGHT……Page 1102
Perspective 5 MODELING SOFT MATTER……Page 1106
Perspective 6 DROWNING IN DATA – A VIEWPOINTON STRATEGIES FOR DOING SCIENCEWITH SIMULATIONS……Page 1118
Perspective 7 DANGERS OF “COMMON KNOWLEDGE”IN MATERIALS SIMULATIONS……Page 1125
Perspective 8 QUANTUM SIMULATIONS AS A TOOLFOR PREDICTIVE NANOSCIENCE……Page 1131
Perspective 9 A PERSPECTIVE OF MATERIALSMODELING……Page 1137
Perspective 10 AN APPLICATION ORIENTED VIEWON MATERIALS MODELING……Page 1142
Perspective 11 THE ROLE OF THEORY AND MODELINGIN THE DEVELOPMENT OF MATERIALSFOR FUSION ENERGY……Page 1148
Perspective 12 WHERE ARE THE GAPS?……Page 1159
Perspective 13 BRIDGING THE GAP BETWEENQUANTUM MECHANICS ANDLARGE-SCALE ATOMISTIC SIMULATION……Page 1165
Perspective 14 BRIDGING THE GAP BETWEENATOMISTICS AND STRUCTURALENGINEERING……Page 1176
Perspective 15 MULTISCALE MODELING OF POLYMERS……Page 1184
Perspective 16 HYBRID ATOMISTIC MODELLINGOF MATERIALS PROCESSES……Page 1189
Perspective 17 THE FLUCTUATION THEOREM ANDITS IMPLICATIONS FOR MATERIALSPROCESSING AND MODELING……Page 1198
Perspective 18 THE LIMITS OF STRENGTH……Page 1202
Perspective 19 SIMULATIONS OF INTERFACES BETWEENCOEXISTING PHASES: WHAT DO THEYTELL US?……Page 1211
Perspective 20 HOWFAST CAN CRACKS MOVE?……Page 1216
Perspective 21 LATTICE GAS AUTOMATON METHODS……Page 1228
Perspective 22 MULTI-SCALE MODELINGOF HYPERSONIC GAS FLOW……Page 1233
Perspective 23 COMMENTARY ON LIQUID SIMULATIONSAND INDUSTRIAL APPLICATIONS……Page 1241
Perspective 24 COMPUTER SIMULATIONSOF SUPERCOOLED LIQUIDSAND GLASSES……Page 1244
Perspective 25 INTERPLAY BETWEEN MATERIALSTHEORY AND HIGH-PRESSUREEXPERIMENTS……Page 1250
Perspective 27 ATOMISTIC SIMULATION OFFERROELECTRIC DOMAINWALLS……Page 1257
Perspective 28 MEASUREMENTS OF INTERFACIALCURVATURES AND CHARACTERIZATIONOF BICONTINUOUS MORPHOLOGIES……Page 1262
Perspective 29 PLASTICITY AT THE ATOMIC SCALE:PARAMETRIC, ATOMISTIC, ANDELECTRONIC STRUCTURE METHODS……Page 1277
Perspective 30 A PERSPECTIVE ON DISLOCATIONDYNAMICS……Page 1282
Perspective 31 DISLOCATION-PRESSURE INTERACTIONS……Page 1289
Perspective 32 DISLOCATION CORES ANDUNCONVENTIONAL PROPERTIESOF PLASTIC BEHAVIOR……Page 1293
Perspective 33 3-D MESOSCALE PLASTICITY AND ITSCONNECTIONS TO OTHER SCALES……Page 1307
Perspective 34 SIMULATING FLUID AND SOLIDPARTICLES AND CONTINUAWITH SPH AND SPAM……Page 1312
Perspective 35 MODELING OF COMPLEX POLYMERSAND PROCESSES……Page 1316
Perspective 36 LIQUID AND GLASSY WATER:TWO MATERIALS OFINTERDISCIPLINARY INTEREST……Page 1325
Perspective 37 MATERIAL SCIENCE OF CARBON……Page 1331
Perspective 38 CONCURRENT LIFETIME-DESIGNOF EMERGING HIGH TEMPERATUREMATERIALS AND COMPONENTS……Page 1337
Perspective 39 TOWARDS A COHERENT TREATMENTOF THE SELF-CONSISTENCY……Page 1343
INDEX OF CONTRIBUTORS……Page 1351
INDEX OF KEYWORDS……Page 1354
Reviews
There are no reviews yet.