Computer Aided Innovation of New Materials II (eBook)

Front cover 1
Computer Aided Innovation of New Materials II, Part 2 4
Copyright Page 5
Table of Contens 6
Part 2 32
Symposium H: CHEMOMETRICS AND 
32 
Chater 1. The UNIveral PArtial Least Squares, UNIPALS, algorithm for Partial 
34 
1. THE NIPALS ALGORITHM 34
2. THE UNIPALS ALGORITHM 35
3. ADVANTAGES OF UNIPALS 36
REFERENCES 36
Chapter 2. Analysis of structure-property relationships of light stabilizers 
38 
1 . INTRODUCTION 38
2 . EXPERIMENT AND METHODS 38
3. RESULTS AND DISCUSSION 39
REFERENCES 41
Chapter 3. Pattern recognition approach to structure-insecticidal activity studies 
42 
1. INTRODUCTION 42
2. MATERIALS AND METHODS 43
3. RESULTS AND DISCUSSION 44
REFERENCES 45
Chapter 4. Partial least squares modelling of HMG-CoA reductase inhibitors 46
1. INTRODUCTION 46
2. MATERIALS AND METHODS 46
3. RESULTS AND DISCUSSION 47
REFERENCES 49
Chapter 5. Distance Geometry Approach To Quantitative Structure-Activity Relationships of 
50 
1. INTRODUCTION 50
2. METHODS 50
3. RESULTS AND DISCUSSION 52
References 53
Chapter 6. Application of the new chemometric system SPECTRE to quantitative structure–activity 
54 
1. QSAR IN FUNGICIDE DESIGN 54
2. MODELING METHODOLOGY 55
3. RESULTS AND DISCUSSION 56
ACKNOWLEDGEMENT 57
REFERENCES 57
Chapter 7. Partial least squares (PLS) analysis of C-13 chemical shift 
58 
1 . INTRODUCTION 58
2. RESULTS 59
3. DISCUSSION 60
REFERENCES 61
Chapter 8. Chemometrics as an aid in food research and development 62
1. INHERENT COMPLEXITY OF FOOD 62
2. 
62 
3. SUBJECTIVITY 
63 
4. OBJECTIVE EVALUATION OF FOODS 63
5. 
64 
6. 
65 
7. 
65 
8. 
66 
REFERENCES 66
Chapter 9. Applicability of Neural Network to the Estimation of 
68 
1. INTRODUCTION 68
2. CHARACTERISTIC OF ACID 
68 
3. PRINCIPLE OF ESTIMATION 69
4. EFFECT OF TRAINING ITERATIONS 69
5. RELIABILITY OF ESTIMATION 70
6. CONCLUDING REMARKS 71
REFERENCES 71
Chapter 10. The Effects of Molecular Width of Organic Solute on Membrane Permeability 72
1. INTRODUCTION 72
2. MOLECULAR WIDTH PARAMETERS 72
3. THE EFFECTS OF MOLECULAR WIDTH ON 
73 
ACKNOWLEDGMENT 75
REFERENCES 75
Chapter 11. Simplex optimization for separating overlapped model peaks involving peak 
76 
1. 
76 
2. EXPERIMENTAL 76
3. RESULTS AND DISCUSSION 79
REFERENCES 79
Chapter 12. APL-implemented compact and generalized program for fast 
80 
1 INTRODUCTION 80
2. GENERALIZED ALGORITHM OF FOURIER AND HADAMARD 
80 
3. APL2 IMPLEMENTED PROGRAM 81
REFERENCES 83
Chapter 13. Different repression of a70-consensus-like sequences in coding regions between Escherichia coli and Bacteriophages 
84 
1. 
84 
2. 
84 
3. RESULTS 85
4.DISCUSSION 85
REFERENCES 87
Chapter 14. Sequence specificity of translation initiation site in Eschrichia coli 88
1. INTRODUCTION 88
2. METHOD 88
3. RESULTS 88
4.CONSIDERATIONS 89
REFERENCES 89
Chapter 15. Estimation of the Structure of the Species from UV/V Absorption Spectra 
92 
1. INTRODUCTION 92
2. EXPERIMENTAL 93
3. RESULTS AND DISCUSSION 94
4. CONCLUSION 97
REFERENCES 97
Chapter 16. CHEMOMETRICS AND SPECTROSCOPY - "PRACTICAL APPLICATIONS 98
Abstract 98
1. INTRODUCTION 98
2 . STEPS IN AN ANALYTICAL PROCESS 98
3. THREE SPECIFIC PROBLEMS 99
4. CONCLUSION 101
ACKNOWLEDGEMENTS 101
REFERENCES 101
Chapter 17. The recursive optimal filtering estimation as a powerful chemometric technique 102
1. INTRODUCTION 102
2. FF PRINCIPLE AND ALGORITHM 102
3. EXPERIMENTAL RESULTS AND 
103 
4. APPLICATION OF FF 104
5. CONCLUSIONS 105
References 105
Chapter 18. Distortion free digital filter for chromatography 106
1. INTRODUCTION 106
2. TYPE OF NOISES 106
3. DISTORTION BY FILTER 106
4. EFFECTS OF DISTORTION 107
REFERENCES 107
Symposium I: ORGANIC SYNTHESIS DESIGN 
108 
Chapter 19. Neural network system for the identification of infrared spectra 110
1. 
110 
2. 
111 
3. 
113 
REFERENCES 115
Chapter 20. PASEOS: Organic structure elucidation system 
116 
1. 
116 
2. Design of a systematic procedure 116
3. Two functions of PASEOS 117
4. 
117 
5. 
119 
References 119
Chapter 21. The Role of Mass Spectral Data Base - What we have to do - 120
1. Introduction 120
2. Requirements to the Mass Spectrometry 120
3. Prototype of Personal Rule Finder 121
4. Further proposals 123
References 123
Chapter 22. The Beilstein Information System is not a Reaction Database, or is it? 124
Abstract 124
1. Introduction 124
2. The Sources of the Beilstein Patauge 124
3. The Design of the Beilstein Database 125
4. Summary and Outlook 128
References 128
Chapter 23. Models for the representation of knowledge about chemical reactions 130
1. 
130 
2. 
130 
3· EROS: A 
130 
4. MASSIMO: A SYSTEM FOR THE SIMULATION OF MASS 
131 
5. CONCLUSIONS 133
ACKNOWLEDGEMENTS 133
References 133
Chapter 24. The FORTUNITS system for retrieving organic 
134 
1. INTRODUCTION 134
2. IMAGINARY TRANSITION 
135 
3. SYSTEM OVERVIEW 136
4. REGISTRATION OF ITSs 136
5. REGISTRATION OF 
136 
6. ANALYZING ITSs 138
7. ANALYZING STRUCTURES 138
8. SUBSYSTEM FOR SEARCH 138
9. CONCLUSION 138
REFERENCES 138
Chapter 25. Organic synthesis design system CASINO 140
1. Introduction 140
2. Generation of reaction sequences 140
3. Chiral synthon recognition 141
4. Retrosynthetic analysis 143
5. Languages and computers 145
6. Future plans 145
REFERENCES 145
Chapter 26. Study of Keaction Path using Gradient Color Isoelectron Density Surface 
146 
1. INTRODUCTION 146
2. CAChe WORK SYSTEM 146
3. GRADIENT COLOR ISOELECTRON DENSITY 147
4. EXAMPLE 1 148
5. EXAMPLE 2 148
6. CONCLUSION 148
REFERENCE 148
Symposium J: CATALYTIC SCIENCE AND ENGINEERING 150
Chapter 27. Shape-selective isopropylation of naphthalene over zeolite catalysts: 
152 
1. INTRODUCTION 152
2. MOLECULAR GRAPHICSSCREENING 153
3· MOLECULAR MECHANICS 
154 
4. COMPARISON WITH EXPERIMENT 155
REFERENCES 156
Chapter 28. Applications of Molecular Dynamics and Transition State Theory to the Simulation of Diffusion 
158 
1. INTRODUCTION 158
2. MODEL REPRESENTATION 158
3. RESULTS AND DISCUSSION 160
4. CONCLUSIONS 162
5. ACKNOWLEDGMENT 162
REFERENCES 162
Chapter 29. Molecular graphies applied to the investigations of sorbates in zeolites 164
1. INTRODUCTION 164
2. KEMIT: AN INTERACTIVE MOLECULAR 
164 
3. 
164 
4. MODELING OF STRUCTURAL RECOGNITION AND PREORGANIZATION 
165 
5. INTERACTIVE DOCKING OF SMALL 
166 
6. ANALYSIS OF MD SIMULATIONS OF 
167 
7. PERSPECTIVES 168
ACKNOWLEDGMENTS 168
REFERENCES 168
Chapter 30. An Overview of Recent Scientific Progress in the Catalysis and Sorption Project 170
1. OVERVIEW 170
2. CATALYST STRUCTURE 170
3. PARTICLE MORPHOLOGIES 171
4. HYDROTHERMAL 
172 
5. ELECTRONIC STRUCTURE OF 
172 
REFERENCES 173
Chapter 31. Simulation techniques for the design and characterization of structural and transport 
174 
1. INTRODUCTION 174
2. SIMULATION TECHNIQUES 175
3. RESULTS AND DISCUSSION 176
4. CONCLUSIONS 179
REFERENCES 179
Chapter 32. 
180 
1. 
180 
2. 
180 
3. 
181 
REFERENCES 183
Chapter 33. Lattice constants of perovskite-type metal oxides as 
184 
1. 
184 
2. 
184 
3. 
185 
REFERENCES 187
Chapter 34. Deposition and sintering of ultrafine metal particles on meta loxide support as investigated by molecular dynamics and 
188 
1. INTRODUCTION 188
2. METHODS 188
3. RESULTS AND DISCUSSION 189
REFERENCES 191
Chapter 35. Role of zeolite framework in Cu-ion-exchanged zeolites for the decomposition of NO as investigated by molecular dynamics and computer 
192 
1. 
192 
2. 
192 
3. 
193 
REFERENCES 195
Chapter 36. A quantum chemical study on the effect of sodium ions on the adsorbed state of 
196 
1. INTRODUCTION 196
2. METHOD OF CALCULATION 196
3. RESULTS AND DISCUSSION 197
4. CONCLUSION 201
REFERENCES 201
Chapter 37. Structural Studies of Catalytic Molecules via Local Density Functional Theory 202
1. INTRODUCTION 202
2. STRUCTURAL TUDY OF BRIDGED TITANIUM AND ZIRCONIUM 
202 
3. Al SITING IN MORDENITE 
203 
4. ACKNOWLEDGEMENTS 205
REFERENCES 205
Chapter 38. Calculations of adsorbed states of CO on 3d transition metals 206
1. INTRODUCTION 206
2. METHOD 206
3. RESULTS AND DISCUSSION 207
4. SUMMARY 208
REFERENCE 208
Chapter 39. Effect of Subsurface Chlorines on the Adsorption of Oxygen on Ag(110) 
210 
1. INTRODUCTION 210
2. COMPUTATIONAL DETAILS 210
3. RESULTS and DISCUSSION 211
REFERENCES 213
Chapter 40. Catalytic Combustion of Methane-Experimental and Simulation Studies of the Effects of 
214 
1. INTRODUCTION 214
2. INITIAL PROCESSES OF METHANE 
214 
3. METHANE COMBUSTION 215
4. NOTATION 218
REFERENCES 219
Chapter 41. 
220 
1. INTRODUCTION 220
2. METHODS 220
3. RESULTS AND DISCUSSION 221
4. ACKNOWLEDGEMENTS 226
5. REFERENCES 226
Chapter 42. 
228 
1. INTRODUCTION 228
2. REACTION SYSTEM 228
3. KINETIC MODEL 229
4. REACTOR MODEL 230
5. PARAMETER ESTIMATION 230
6. RESULTS AND DISCUSSION 230
REFERENCES 231
Chapter 43. 
232 
1. 
232 
2. 
232 
3. 
234 
4. 
235 
5. 
235 
REFERENCES 235
Chapter 44. 
236 
1. INTRODUCTION 236
2. GENERAL MATHEMATICAL MODEL 236
3. NUMERICAL TECHNIQUES 237
4. SIMULATION WITH ESTRECAP 237
5. FUTURE VERSION OF ESTRECAP 238
6. CONCLUSIONS 238
ACKNOWLEGEMENT 238
REFERENCES 239
chapter 45. 
240 
1 . INTRODUCTION 240
2 . METHOD 240
3. RESULTS AND DISCUSSION 241
4. Conclusion 242
ACKNOWLEDGMENT 243
REFERENCES 243
Chapter 46. Computer-Aided Characterization of Heterogeneous Catalyst Structure 244
1. INTRODUCTION 244
2. PARTICLE MORPHOLOGIES 244
3. MICROPORE STRUCTURE 245
4. BULK STRUCTURE 245
5. DEFECTS AND LOCAL 
246 
6. LATTICE 
247 
7. CONCLUSION 248
REFERENCES 248
Chapter 47. 
250 
1. INTRODUCTION 250
2. EXPERIMENTAL 250
3. Results 251
Acknowledgements 252
REFERENCES 252
Chapter 48. 
254 
1. INTRODUCTION 254
2. HARDWARE AND COMPUTER LANGUAGES 254
3. OUTLINES OF THE DEVELOPED SOFTWARE 254
4. FUTURE DEVELOPMENTS 257
REFERENCES 257
Chapter 49 
258 
1. INTRODUCTION 258
2. EXPERIMENTAL METHODS 258
3. RESULTS 258
4. DISCUSSION 259
ACKNOWLEDGMENT 260
REFERENCES 260
Chapter 50. 
262 
1. INTRODUCTION 262
2. OVERVIEW OF THE SYSTEM 263
3. KNOWLEDGE REPRESENTATION 264
4. EXAMPLE OF EXECUTION 266
5. CONCLUSION 266
REFERENCES 267
Chapter 51. The Role of Computation in Catalyst Design and Invention 268
1. 
268 
2. HIGHER ALCOHOL CATALYST 
271 
3. SUMMARY 271
REFRENCES 272
Chapter 52. ESYCAD - An Expert System for Catalyst Design 274
1. INTRODUCTION 274
2. KNOWLEDGE-BASE STRUCTURE 275
3. PROGRAM APPLICATION 275
4. CONCLUSIONS 277
REFERENCES 277
Chapter 53. RESEARCH ON THE KNOWLEDGE ENGINEERING FOR CATALYST DESIGN 278
1. INTRODUCTION 278
2. KNOWLEDGE FOR CATALYST DESIGN 278
3. KNOWLEDGE PROCESSING STRATEGY 279
4. KNOWLEDGEBASEANDEXPERT SYSTEM 
279 
5. CONCLUSIONS 281
ACKNOWLEDGEMENT 281
REFERENCE 281
Symposium K: DRUG AND MOLECULAR DESIGN 282
Chapter 54. 3D DESIGN AND POTENCY FORECAST OF BIOLOGICALLY ACTIVE MOLECULES 284
1 . STATEMENT OF THE 
284 
2. DISCO: A NEW APPROACH TO 
284 
3. 3DQSAR/ CoMFA 286
4. ENHANCEMENTS TO ALADDIN 3D 
286 
REFERENCES 287
Chapter 55. Fuzzy adaptive least-squares and its use in QSAR 288
1. INTRODUCTION 288
2. FALS METHOD 288
3, QSAR OF ANTIHYPERTENSIVE 
290 
4. QSAR OF PHARMACOKINETIC PROPERTIES OF MISCELLANEOUS 
291 
REFERENCES 293
Chapter 56. QSAR studies on some congener sets of pharmacological interest using ALS method 294
1. INTRODUCTION 294
2. QSAR of 3-BENZOYLPROPIONIC 
294 
3. QSAR OF 1,4-DIHYDROPYRIDINE DERIVATIVES 
296 
4. QSAR OF 6-O-METHYLERYTHROMYCIN 9-OXIME 
296 
REFREENCES 297
Chapter 57. SUBSTRATE AND INHIBITOR BINDING TO PHOSPHOLIPASE A2- STRUCTURE, ENERGETICS AND DYNAMICS 298
1. INTRODUCTION 298
2. METHODS 298
3. LIGAND BINDING 299
REFERENCES 301
Chapter 58. Drug design based on an artificial intelligence approach 302
1. INTRODUCTION 302
2. CASE 302
3. MULTI-CASE 303
4. APPLICATIONS TO THE STUDY OF THE BINDING OF DIVERSE MOLECULES TO THE REGULATORY DOMAIN OF PROTEIN 
305 
REFERENCE 306
Chapter 59. Design of Variance Maximized Sets of Analog Molecules in QSAR 308
Introduction 308
Theory 308
Where is chemistry? 309
Methods 310
Conclusions 312
References 312
Chapter 60. Photochromic compounds: discrimination net analysis and molecular design 314
1. INTRODUCTION 314
2. CONSTRUCTION OF DISCRIMINATION 
314 
3. INSPECTION OF DISCRIMINATION NET 315
4. MO THEORETICAL INVESTIGATION OF 
316 
5. DISCUSSION 317
REFERENCES 317
Chapter 61. AUTOMATIC IDENTIFICATION OF RECEPTOR SITES IN PROTEINS. ELECTROPHYSICAL ANALYSIS OF LIGAND - RECEPTOR INTERACTIONS 318
I. INTRODUCTION 318
II. METHODOLOGY 319
III. 
321 
IV. CONCLUSIONS 321
V. REFERENCES 321
Chapter 62. Algorithm development in chemistry: The detection of common three-dimensional substructures in large sets of possibly flexible molecules 322
1. CURRENT ALGORITHM DEVELOP 
322 
2. CACTVS: A NEW ENVIROMENT 322
3. 3-DIMENSIONAL 
324 
REFERENCES 325
Symposium L: BIOMOLECULAR ANALYSIS AND 
326 
Chapter 63. Advanced Computer Applications in Protein Engineering 328
1. Preface 328
2. Role of Computers in Protein Eng. 328
3. Progress of Protein Analysis 329
4. Progress of Protein Design 330
5. Conclusion 330
REFERENCE 331
Chapter 64. Protein Sequence Analysis by Parallel Inference Machine 332
1 Introduction 332
2 Overview of FGCS Project and 
332 
3 Protein Sequence Aligner 333
4 Protein Folding Simulator 335
5 Biological Database 336
6 Conclusion 337
References 337
Chapter 65. GRAPE: SPECIAL PURPOSE COMPUTER FOR SIMULATIONS OF MANY-BODY SYSTEMS 338
1. Introduction 338
2. Low Accuracy Machines 340
3. High Accuracy Machines 341
4. Discussions 342
REFERENCES 343
Chapter 66. VISUAL SIMULATION OF THE AMBER MOLECULAR DYNAMICS PROGRAM ON THE AP1OOO HIGHLY PARALLEL COMPUTER 344
1. INTRODUCTION 344
2. MOLECULAR DYNAMICS 344
3. 
344 
4. IMPLEMENTATION OF PARTICLE 
345 
5. VISUALIZATION 346
6. EXPERIMENTS 346
7. CONCLUSION 347
REFERENCES 347
Chapter 67. Ab initio force field for simulations of proteins and nucleic acids: Application to molecular dynamics simulations in aqueous solution 348
1. INTRODUCTION 348
2. METHODS 348
3. RESULTS AND DISCUSSION 350
REFERENCES 351
Chapter 68. Molecular dynamics simulations of proteins in aqueous solution without the truncation of long-range Coulomb interactions 352
1. INTRODUCTION 352
2. CALCULATION METHODS 353
3. RESULTS 354
REFERENCES 355
Chapter 69. A MOLECULAR DYNAMICS STUDY ON COUNTER IONS AROUND PROTEINS 356
1. Introduction 356
2. Methods 356
3. Results 359
References 359
Chapter 70. Conformational dynamics of native proteins 360
1. INTRODUCTION 360
2. NORMAL MODE ANALYSIS 360
3. ANHARMONICITY 361
4. CONCEPTS OF 'EFFEVTIVE NORMAL 
362 
5. NORMAL MODE REFINEMENT OF 
363 
6. BEHAVIOR OF COLLECTIVE MOTIONS 
364 
REFERENCES 365
Chapter 71. Refinement of Protein Dynamic Structure: Normal Mode Refinement 366
1. THEORY 366
2. COMPUTATIONS 366
3. RESULTS 367
REFERENCES 368
Chapter 72. Vibration analysis of transfer RNAs using normal mode calculation 370
1· INTRODUCTION 370
2. METHODS 370
3. RESULTS AND DISCUSSION 371
4. CONCLUSION 373
REFERENCES 373
Chapter 73. The Effect of Water on the Low Frequency Motions in BPTI 374
1. INTRODUCTION 374
2. METHODS 374
3· RESULTS AND DISCUSSION 376
REFERENCES 377
Chapter 74. The effects of solvent on the conformation and the collective motions of protein 378
1. INTRODUCTION 378
2. METHODS 378
3. RESULTS AND DISCUSSION 379
4. CONCLUSION 380
REFERENCES 381
Chapter 75. Conformational deformation in deoxymyoglobin by hydrostatic pressure 382
1. INTRODUCTION 382
2. MATERIALS AND METHODS 382
3. RESULTS AND DISCUSSIONS 384
REFERENCES 385
Chapter 76. Self Interacting Random Chains 386
1. INTRODUCTION 386
2. THE MODEL 386
3. SPECTRUM 387
4. FOLDING A N D NON-FOLDING 387
5. THERMODYNAMICS 388
6. CONCLUSION 389
7. ACKNOWLEDGEMENTS 389
REFERENCES 389
Chapter 77. Theoretical Calculations of Protein Folding 390
1. INTRODUCTION 390
2. THE DIFFUSION EQUATION METHOD 
390 
2. THE SELF-CONSISTENT MULTITORSIONAL FIELD (SCMTF) 
392 
4. CONCLUDING REMARKS 393
REFERENCES 393
Chapter 78. Prediction of regions with well defined conformational preferences in proteins, and their relevance to protein folding. 396
1. INTRODUCTION 396
2. MATERIALS AND METHODS 397
3. RESULTS AND DISCUSSION 398
REFERENCES 401
Chapter 79. Folding simulation of BPTI and lysozyme by pearl necklace model 404
1. 
404 
2. Simulation model 404
3. Result and Discussions 405
4. Discussions 406
References 406
Chapter 80. Techniques for conformational searches of peptides and proteins. 408
INTRODUCTION 408
2. METHODS 408
3. RESULTS 411
REFERENCES 412
Chapter 81. NH—H Perpendicular Interaction in Peptides and Proteins 414
1. INTRODUCTION 414
2. COMPUTATIONAL METODS 415
3· RESULTS AND DISCUSSION 415
REFERENCES 417
Chapter 82. Classification of conformations of short peptide backbone fragments by principal component analysis and it's use to code protein backbone structures 418
1. INTRODUCTION 418
2. MATERIALS AND METHODS 418
3. RESULT 419
REFERENCES 421
Chapter 83. The most frequent SARFs (Spatial ARrangements of backbone Fragments) in protein structures 422
1. 
422 
2. ALGORITHM 422
3. PDB STRUCTURES 423
4. RESULTS 424
REFERENCES 424
Chapter 84. Chaos- theoretical Analysis of Protein Structures 426
1. INTRODUCTION 426
2. CHAOS AND CORRELATION 
426 
3. APPLICATION OF CHAOS TO 
428 
4. CONCLUSION 429
REFERENCES 429
Chapter 85. Prediction of protein secondary structures by a neural network with a modular architecture and super-computer 430
1. Introduction 430
2. Prediction by a neural network 
430 
3. The overlearning effect in the prediction 431
4· Prediction accuracy depends on the classification scheme of secondary 
432 
Acknowledgement 433
References 433
Chapter 86. Method of prediction of tertiary structure of globular proteins using the exon information -Case of lysozyme- 434
REFERENCES 437
CHapter 87. Prediction of tertiary structure of protein by folding simulation using Hydrophobie interaction 438
1. Introduction 438
2. Methods 438
3. Results 439
4. Discussion 441
References 441
Chapter 88. Refolding of Âѹ and its intermediates 442
1. 
442 
2. PATHWAY TO THE NATIVE 
442 
3. COMMENTS ON THE RECEN 
444 
4. CONCLUSION 444
REFERENCES 444
CHapter 89. BPTI FOLDING PROCESSES SIMULATED BY AN EXTENDED PEARL NECKLACE MODEL 446
1. 
446 
2. 
446 
3. 
447 
REFERENCES 449
Chapter 90. Effects of Mutations on the Performance of Genetic Algorithms Suitable for Protein Folding Simulations 450
1. INTRODUCTION 450
2. GENETIC ALGORITHMS 450
3. DISCUSSION 453
REFERENCES 453
Chapter 91. Model calculations on the amide-I infrared bands of globular proteins 454
1. INTRODUCTION 454
2. SIMULATION PROCEDURE 454
3. RESULTS AND DISCUSSION 455
REFERENCES 457
Chapter 92. Collective motions in proteins investigated by X-ray diffuse scattering 458
1. INTRODUCTION 458
2. METHODS 458
3. RELATION TO SIMPLER MODELS 459
4. RESULTS AND DISCUSSION 460
REFERENCES 461
Chapter 93. Molecular Basis of Allosteric Activation of Bacterial L-Lactate Dehydrogenase 462
1. 
462 
2. 
462 
3. 
463 
REFERENCES 465
Chapter 94. A COMPUTER SIMULATION OF THE PROTON TRANSFER PROCESS IN PHOTO IRRADIATED BACTERIORHODOPSIN 466
1. INTRODUCTION 466
2. METHODS 466
3. RESULTS and DISCUSSION 467
REFERENCES 467
Chapter 95. Ab initio MO Calculations of the Chlorophyll Dimer in the Photosynthetic Reaction Center 470
1. INTRODUCTION 470
2. METHOD OF CALCULATIONS 470
3. RESULTS AND DISCUSSION 471
4. ACKNOWLEDGMENTS 472
REFERENCES 473
Chapter 96. Hydration and heat stability effects on protein unfolding 474
1. METHOD TO CALCULATE THE 
474 
2. THERMODYNAMICS OF PROTEIN UNFOLDING PREDICTED FROM THE 
475 
3. GENERAL FEATURES OF PROTEIN 
475 
4. THERMODYNAMICS OF PROTEIN UNFOLDING PREDICTED FROM THE 
476 
5. AVERAGED THERMODYNAMIC QUANTITIES FOR AMINO ACID RESIDUES 
476 
6. EMPIRICAL RELATIONSHIPS ON 
477 
REFERENCES 477
Chapter 97. Hydrophobie energy estimation for bio-molecules using liquid statistical mechanics theory 478
1. INTRODUCTION 478
2. METHODS 478
3. RESULTS 
479 
4. CONCLUSION 481
REFERENCES 481
Chapter 98. Computational analysis of site-directed mutants of mouse epidermal growth factor 482
1. INTRODUCTION 482
2. MATERIALS AND METHODS 482
3. RESULT AND DISCUSSION 483
REFERENCES 485
Chapter 99. De novo design and creation of artificial proteins 486
1·INTRODUCTION 486
2. MATERIALS AND METHODS 486
3. RESULTS AND 
488 
4. CONCLUSION 490
Acknowledgements 491
References 491
Chapter 100. From the comparative analysis of proteins to homology-based modelling 492
1. PROTEIN COMPARATIVE ANALYSIS 492
2. PROTEIN MODELLING 492
3.1D-3D MAPPING 495
4. CONCLUDING REMARKS 495
ACKNOWLEDGEMENTS 496
REFERENCES 496
Chapter 101. A computer system for predicting membrane protein structure 498
REFERENCES 501
Chapter 102. Automatic modelling of supersecondary structure from amino acid sequence 502
1. Introduction 502
2. Methods 502
3. Results of simulation for FCB 504
Chapter 103. An automata network for sequence generation in de-novo design of proteins. 506
1. INTRODUCTION 506
2. METHODS 506
3. RESULTS 
508 
4. CONCLUSION 509
REFERENCES 509
Symposium M: POLYMER MATERIALS - 
510 
Chapter 104. Atomistic Simulations of Hydrogen Bonded Polyurethanes 512
Introduction 512
1. Summary of the ab initio calculation 
512 
2. Force field 513
3. Molecular Mechanics Calculations 514
4. Molecular dynamics simulations 515
Summary 515
References 515
Chapter 105. Molecular Dynamics Simulation of Polymer Wettability. 516
Introduction 516
Methodology 517
Results 518
Conclusions 519
References 519
Chapter 106. CRYSTAL SURFACE STRUCTURE OF THERMOPLASTIC POLYIMIDE : A POSSIBILITY OF CHAIN FOLDING. 520
I. INTRODUCTION 520
2. CHAIN CONFORMATION ANALYSIS : 
521 
3. MOLECULAR MECHANICS CALCULATIONS ON CHAIN CONFORMATION OF 
521 
ACKNOWLEDGMENT 523
FOOTNOTE 523
REFERENCES 523
Chapter 107. MICROTACTICITY AND UNPERTURBED DIMENSION OF POLYMERIC CHAIN : A POSSIBLE INTERPRETATION ON EFFECT OF "CHAIN-STIFFNESS" ON GLASS-TRANSITION TEMPERATURE 524
1. INTRODUCTION 524
2. MODELING 
524 
3. RESULTS 525
ACKNOWLEDGMENTS 527
FOOTNOTE 527
REFERENCES 527
Chapter 108. A MOLECULAR MECHANICS STUDY OF PIEZOELECTRIC ACTIVITY OF VINYLIDENE CYANIDE COPOLYMERS 528
1. Introduction 528
2. Method 528
3. Results and Discussion 529
4. Acknowledgement 530
References 530
CHapter 109. Energy calculation of poly(vinylalcohol) crystal structure and its hydrogen bond formation 532
1. INTRODUCTION 532
2. METHODS 532
3. RESULTS AND DISCUSSION 534
REFERENCES 535
Chapter 110. The reorientation of side-groups of polymers during conformational state transition 536
1· INTRODUCTION 536
2. METHOD 536
3. RESULTS AND DISCUSSION 536
REFERENCES 539
Chapter 111. Phase Transition Study of Liquid Crystalline Polymers by MD Simulations 540
1. INTRODUCTION 540
2. MODEL 541
3. MOLECULAR DYNAMICS SIMULATIONS AND DETERMINATION OF L/D 
541 
4. RESULTS AND DISCUSSIONS 542
REFERENCES 545
Chapter 112. Penetrant diffusion and chain packing in bulk amorphous polymers: Molecular dynamics simulations 546
1. INTRODUCTION 546
2. SIMULATION 546
3. RESULTS AND DISCUSSION 547
4. CONCLUSIONS 549
REFERENCES 549
Chapter 113. Simulations of networks and elastomeric properties 550
1. INTRODUCTION 550
2. THE GELATION PROCESS 550
3. TRAPPING OF CYCLIC MOLECULES 552
4. NON-GAUSSIAN 
552 
5. NETWORK THERMOELASTICITY 555
6. HELICES, COILS, AND THEIR COEXISTENCE 555
ACKNOWLEDGEMENT 556
REFERENCES 556
Chapter 114. Structure and Electronic State of Polymer Chains in the Solid State as Studied by Tight-binding MO Calculation 558
1. Introduction 558
2. Nuclear Shielding and Electronic 
558 
3. Intrachain Interaction 559
4. Interchain Interaction 560
References 562
Chapter 115. Electronic Structures of Simplified Polymeric Organosilicon Systems Containing p-Conjugated Moieties 564
1. 
564 
2. 
564 
3. 
565 
Acknowledgement 567
REFERENCE 567
Chapter 116. Structure and Molecular Motion of Polyethylene oxide) in the Solid State as Studied by Quantum Chemistry and Solid State NMR 568
1. Introduction 568
2. Experimental 568
3. Calculation 568
4. Results and Discussion 569
References 571
Chapter 117. A quantum-chemical study of PVA crystal structure 572
1. 
572 
2. 
572 
3. 
573 
REFERENCES 575
Chapter 118. Sidechain conformation of á-helical poly(y-benzyl L-glutamate) — Interpretation of experimental observation by MD simulation — 576
1. Introduction 576
2. MD Simulation 576
3. Results of Simulation 577
4. Discussion 578
REFERENCES 578
Chapter 119. COMPUTER SIMULATION FOR INJECTION AND BLOW MOLDING OF POLYMERS 580
1. 
580 
2. INJECTION MOLDING 580
3. BLOW MOLDING 583
4. CONCLUSION 585
REFERENCES 585
Chapter 120. Simulation of Injection Molding Process for a Box-Shaped Part 586
1. Introduction 586
2. Numerical analysis 586
3. Experimental method 587
4. Results and discussion 588
5. Conclusion 589
References 589
Chapter 121. Numerical Simulation of a Concentrated Suspension of Rod-Like Particles in Shear Flow 590
1 
590 
2 MODEL 590
3 SIMULATION 591
4 RESULTS 592
REFERENCES 592
Chapter 122. Numerical analysis of electro-rheological effects under D.C. and A.C. electric fields 594
1. INTRODUCTION 594
2. METHOD 594
3. RESULTS AND DISCUSSION 596
4. CONCLUSIONS 597
REFERENCES 597
Chapter 123. The effect of tacticity on the miscibility of polymer blends 598
1. 
598 
2. 
598 
3. RESULTS 599
4. 
600 
REFERENCES 601
Chapter 124. Relationship between Morphology and Mechanical Properties of Polymer Alloys by Digital Image Analysis (DIA) 602
1. Introduction 602
2. Digital Image Analysis (DIA) System 603
3. Instrumented Izod Impact Tester 604
4. Samples 605
5. Results and Discussions 605
Acknowledgement 605
References 605
Chapter 125. Cure mechanism of DGEBA/MDA/SN system 606
1. INTRODUCTION 606
2. EXPERIMENTAL 606
3. RESULTS AND DISCUSSION 607
4. CONCLUSION 608
REFERENCES 609
Chapter 126. Elastic Modulus and Atomic Displacements of Skeleton and Side groups inStretching of a Polymer Chain 610
1. INTRODUCTION 610
2. 
610 
3. RESULTS AND DISCUSSION 611
REFERENCES 613
Symposium N: ALLOY DESIGN 614
Chapter 127. Electronic structure theory of alloy phase stability 616
1. INTRODUCTION 616
2. APPLICATIONS 619
3. CONCLUSION 622
REFERENCES 622
Chapter 128. Bond order potentials and sum rules 624
1. INTRODUCTION 624
2. THE BOND ORDER POTENTIAL 624
3. SUM RULES 625
4. RESULTS 627
5. SUMMARY 628
ACKNOWLEDGMENTS 629
REFERENCES 629
Chapter 129. Molecular-Dynamics Study of Crystal-to-Amorphous Phase Transformation 630
1. INTRODUCTION 630
2. MODELS AND METHODS 631
3. RESULTS AND DISCUSSIONS 632
4. CONCLUSIONS 635
REFERENCES 635
Chapter 130. Computer Simulation of the Development of Microstructure during Martensitic Transformations 636
1. INTRODUCTION 636
2. THE COMPUTER MODEL 636
3. THE UNCONSTRAINED CASE 638
4. BOUNDARY CONSTRAINTS 638
5. EXTERNAL STRESS 640
6. CONCLUSION 641
REFERENCES 641
Chapter 131. Recent Progress in Alloy Design Based on a Molecular Orbital Method 642
1. INTRODUCTION 642
2. ALLOYING PARAMETERS 642
3. ESTIMATION OF ALLOY PROPERTIES 
643 
4. ALLOY DESIGN 644
ACKNOWLEDGMENTS 647
REFERENCES 647
Chapter 132. VACANCY PROPERTIES OF ORDERED INTERMETALLIC ALLOYS IN THE Ni-Al SYSTEM 648
1. Introduction 648
2. Modified Point Approximation Method(MPAM) 648
3. The Results and Discussion 649
4.Conclusion 650
REFERENCES 651
Chapter 133. Modelling physical metallurgy of steel products and its application to commercial processes 652
1.INTRODUCTION 652
2.THE MODEL APPLIED TO THERMO MECHANICAL CONTROL PROCESS 
652 
3.RESEARCH ON MODELLING IN 
655 
4.CONCLUSIONS 656
REFERENCES 657
Chapter 134. DEVELOPMENT OF HASTELLOY ALLOY XR FILLER METAL DESIGNED BY MULTIPLE REGRESSION ANALYSIS 658
1. INTRODUCTION 658
2. ALLOY DESIGN FOR FILLER METAL 658
3. EXPERIMENTAL INVESTIGATION 660
4. CONCLUSIONS 661
REFERENCES 661
Chapter 135. Thermodynamics Aided Design of Multicomponent High Temperature Titanium Alloys (Ti-Al-Sn-Zr-Nb-Si System) 662
1. Introduction 662
3. Results and Discussion 664
5. Conclusion 667
REFERENCES 667
Chapter 136. Characterization of Image Data by Sensory Test 668
1. INTRODUCTION 668
2. EXPERMENTAL 668
3. RESULS AND ANALYSIS 670
4. CONCLUSIONS 671
REFERENCES 671
Symposium O: COMPOSITE MATERIALS 672
Chapter 137. Predicting mechanical properties of fiber reinforced thermoplastic parts 674
1. INTRODUCTION 674
2. THEORY 674
3. METHOD 675
4. COMPARISON OF CALCULATED AND 
676 
5. CONCLUSIONS 677
REFERENCES 677
Chapter 138. Modelling of fibre network deformation during processing of continuous fibre reinforced polymer composites 678
1. INTRODUCTION 678
2. A VISCOELASTIC MODEL FOR THE 
679 
3. MODELLING OF THE ELASTIC 
679 
4. WET COMPRESSION TESTS OF GLASS 
681 
5. RESULTS AND DISCUSSION 681
6. REFERENCES 681
Chapter 139. Computational estimation of fracture toughness of whisker reinforced composites 682
1. INTRODUCTION 682
2. THEORY 682
3· EXPERIMENTAL RESULTS 684
4. COMPUTATIONAL ESTIMATION OF 
685 
ACKNOWLEDGMENT 685
REFERENCES 685
Chapter 140. Finite Element Analysis of Implosion Strength of Double Wall CRA Pipe 686
1. INTRODUCTION 686
2. FEM ANALYSIS OF IMPLOSION 
686 
3. DISCUSSION ON MODELING 687
4. RESULTS OF FEM ANALYSIS 688
5. CONCLUSION 689
Acknowledgements 689
References 689
Chapter 141. Finite Element Analysis of Collapse Strength and Burst Strength of Double Walled CRA Pipe 690
1. Introduction 690
2. New Method for FEM Analysis of Collapse Strength and Burst 
690 
4. Conclusions 693
Acknowledgement 693
References 693
Chapter 142. Theoretical calculation for deformation behavior of particle dispersed aluminum matrix composites 694
1. INTRODUCTION 694
2. THEORETICAL CALCULATION 694
3. CALCULATED RESULTS 695
4.CONCLUSION 697
REFERENCES 697
Symposium P: GLASSES AND CERAMICS 698
Chapter 143. Improved expert system for materials design of glasses 700
1. INTRODUCTION 700
2. EXPERT SYSTEM FOR MATERIALS 
701 
3.ILLUSTRATING EXAMLES OF DISPLAY 
701 
ACKNOWLEDGEMENT 705
REFERENCES 705
Chapter 144. Material Design of Glasses Based on Database -- INTERGL AD 706
1. Introduction 706
2. The outline of the glass database -- 
706 
3. Fluoride glass system 707
4. Chalcogenide glass system 709
5. Conclusion 710
REFERENCES 711
Chapter 145. Reduction of thermal stresses in ceramics by shape optimization with CAO 712
1. THE OPTIMIZATION METHOD CAO 712
2. CALCULATED EXAMPLE 713
3. CONCLUSIONS 714
ACKNOWLEDGEMENTS 714
LITERATURE 715
CHapter 146. A TRIAL TO CONSTRUCT AN EXPERT SYSTEM FOR THE FORMATION OF 
716 
1. INTRODUCTION 716
2. CONSTRUCTION OF EXPERT SYSTEM 
716 
3. Result and Discussion 718
4. SUMMERY 719
REFERENCES 719
Chapter 147. Molecular Dynamics Study on the Ionic Diffusion Phenomena in Si02-Na20-K20 Glasses 720
1. INTRODUCTION 720
2. 
720 
3. RESULT AND DISCUSSION 721
4. ACKNOWLEDGMENT 723
REFERENCES 723
Chapter 148. Chemical State of Bi203-doped ZnO Varistors Studied by a 
724 
1. INTRODUCTION 724
2. EXPERIMENTAL 725
3. CALCULATION METHOD 725
4. RESULTS AND DISCUSSION 725
5. CONCLUSION 727
REFERENCES 727
Chapter 149. Structure and Frequency Spectra of Silica Glass Simulated 
728 
1. INTRODUCTION 728
2. POTENTIAL 728
3. COMPUTATIONAL PROCEDURE 729
4. STRUCTURE OF THE SIMULATED GLASS 729
5. VIBRATIONAL SPECTRUM 730
6. ACKNOWLEDGMENT 731
REFERENCES 731
Chapter 150. Expert system for materials design of PTC thermistors 732
1. 
732 
2. 
732 
3. 
733 
4. 
735 
ACKNOWLEDGEMENT 735
REFERENCES 735
Chapter 151. Material design of silicon nitride ceramics by electronic 
736 
1. INTRODUCTION 736
2. PROCEDURES 736
3. RESULTS AND DISCUSSION 737
REFERENCES 739
Chapter 152. Symposium QSEMICONDUCTOR MATERIALS, 
740 
Chapter 153. Modeling materials for microelectronics -- The old and the new challenges 742
1. INTRODUCTION 742
2. COMPUTATIONAL SCIENCE ANDMODELING 743
3. CONCLUSIONS 747
ACKNOWLEDGEMENT 747
REFERENCES 747
Chapter 154. First principles dynamical calculation for atomic diffusion in silicon 748
1. INTRODUCTION 748
2. CALCULATIONS 748
3. RESULTS 749
4. SUMMARY 751
REFERENCES 751
Chapter 155. Physical Models for Rigorous Monte Carlo Simulation 752
1 Introduction 752
2 
752 
3 Numerical results 754
4 Conclusions 757
5 Acknowledgments 757
References 757
Chapter 156. AN INVESTIGATION OF PARALLEL PROCESSING FOR MONTE CARLO SIMULATION 758
1. Introduction 758
2. Numerical Method 758
3. Hardware Architecture 759
4. Results and Discussions 760
5. Summary 761
Acknowledgments 761
References 761
Chapter 157. Nonlocality of Ionization Phenomena under Nonuniform Electric Fields : A Full-Band Monte Carlo Approach 762
1. INTRODUCTION 762
2. A FULL-BAND MONTE CARLO 
762 
3. SIMULATIONS RESULTS 763
4. CONCLUSIONS 765
ACKNOWLEDGMENTS 765
REFERENCES 765
Chapter 158. Electronic Structures and Band Offsets of Hetero-Crystalline Superlattices 766
1. INTRODUCTION 766
2. NATURE OF 
766 
3. 
766 
4. STABILITY OF WURZITE AND ZINCBLENDE 769
5. CONCLUSION 769
REFERENCES 769
Chapter 159. Structural metastability in thin films on (001) zinc blende substrate 770
1. INTRODUCTION 770
2. METHODS 770
3. RESULTS AND DISCUSSION 771
4. CONCLUSION 773
ACKNOWLEDGMENTS 773
REFERENCES 773
CHapter 160. Electronic Band Structure and Reflectivity of Strained Silicon 774
1. INTRODUCTION 774
2. FORMULATION 774
3. RESULTS AND DISCUSSION 775
REFERENCES 777
Chapter 161. Transport in Quantum Wires and Point Contacts: Numerical Study 778
1. INTRODUCTION 778
2. POINT CONTACTS 778
3. QUANTUM WIRES 780
Acknowledgments 783
REFERENCES 783
Chapter 162. CONDUCTANCE FLUCTUATIONS IN MESOSCOPIC QUANTUM WIRES AND COULOMB BLOCKADE IN ULTRA-SMALL TUNNEL JUNCTIONS 784
1 INTRODUCTION 784
2 CONDUCTANCE FLUCTUATIONS 784
3 COULOMB BLOCKADE IN ULTRASMALL 
786 
4 CONCLUSIONS 
787 
REFERENCES 787
Chapter 163. A COMPUTER SYSTEM FOR ANALYZING THE QUANTUM EFFECTS IN SEMICONDUCTOR HETEROSTRUCTURE 788
1. Introduction 788
2. Analysis 788
3. Results and Conclusion 790
ACKNOWLEDGEMENTS 791
REFERENCES 791
Chapter 164. VPE Growth of Highly-Uniform HI-V Compound Semiconductor Epitaxial Film by Computer Application 792
1. INTRODUCTION 792
2. THEORY 792
3. RESULT AND DISCUSSION 794
4. CONCLUSIONS 795
REFERENCES 795
Chapter 165. Epitaxial Growth of III-V Compound Semiconductors by Metal Organic Chloride (MOC) Method 796
1. INTRODUCTION 796
2. THEORY 796
3. RESULTS AND DISCUSSION 797
4. CONCLUSIONS 799
REFERENCES 799
Chapter 166. Process simulation for the MOMBE (metalorganic molecular beam epitaxy) growth 800
I. INTRODUCTION 800
II. REACTION PATHS 800
III. MOMBE GROWTH KINETIC MODEL 801
IV. THEORETICAL CALCULATION 802
V. DISCUSSION 803
VI· SUMMARY 803
REFERENCES 803
Chapter 167. Monte Carlo simulation of step coverage by the sputtering method 804
1. INTRODUCTION 804
2. OUTLINE OF NUMERICAL 
804 
3. RESULTS AND DISCUSSION 805
REFERENCES 806
Chapter 168. Influence of oxide or interface states at the metal-semiconductor contact on the short wavelength quantum efficiency of a-Si:H Schottky barrier solar cells 808
1. INTRODUCTION 808
2. ANALYSIS 809
3. EXPERIMENTAL 809
4. RESULTS AND DISCUSSION 809
5. CONCLUSIONS 811
Chapter 169. Photovoltaic performance of a-Si:H solar cells : a computer simulation study 812
1. INTRODUCTION 812
2. ANALYSIS 812
3. RESULTS AND DISCUSSION 813
ACKNOWLEDGEMENTS 815
REFERENCES 815
Symposium R: MECHANICAL BEHAVIORS OF 
816 
Chapter 170. Data Acquisition, Analysis and Simulation of Micro—Indentations 818
INTRODUCTION 818
THE INSTRUMENT 818
THEORETICAL BACKGROUND 819
OBSERVATIONS, ANALYSIS, SIMULATION 820
CONCLUSIONS 821
REFERENCES 821
Chapter 171. High-pressure shock compression processing of Nickel-Aluminides 822
1. INTRODUCTION 822
2. EXPERIMENTAL PROCEDURE 822
3. EXPERIMENTAL RESULTS 824
4. SHOCK SYNTHESIS CRITERION 825
5. PROCESS MECHANISMS 827
REFERENCE 827
ACKNOWLEDGEMENTS 827
Chapter 172. Hybrid experimental-numerical analysis in fracture mechanics 828
1. INTRODUCTION 828
2. EXPERIMENTAL PROCEDURE 828
2. NUMERICAL ANALYSIS 829
3 . RESULTS 829
5. DISCUSSION 831
6. CONCLUSIONS 831
REFERENCES 831
Chapter 173. A Numerical Method of Assessing a Crack in Elastoplastic Material Inhomogeneity 834
Introduction 834
Method of Analysis 834
Data Smoothing 836
Results 836
Acknowledgment 837
References 837
Chapter 174. A large finite element analysis based on domain decomposition method on a massively parallel computer 838
1. INTRODUCTION 838
2. DOMAIN DECOMPOSITION METHOD 
839 
3. IMPLEMENTATION 839
4. RESULTS AND DISCUSSIONS 840
5. CONCLUSIONS 841
REFERENCES 841
Chapter 175. Fracture assessment of functionally gradient material under thermal shock load 842
Introduction 842
Crack Assessment 842
Computational Reliability 842
Results 844
Concluding Remarks 845
References 845
Chapter 176. Numerical analysis of panel stiffness based on crystal anisotropy 846
1. INTRODUCTION 846
2. STRESS AND STRAIN EQUATION 846
3. APPLICATION TO PANEL STIFFNESS 
847 
4. CONCLUSION 849
REFERENCES 849
Chapter 177. NUMERICAL ANALYSIS OF TRANSPORT PHENOMENA IN A TUNNEL FURNACE 850
1. INTRODUCTION 850
2. NUMERICAL MODEL 850
3· RESULTS AND DISCUSSION 851
4. CONCLUSIONS 853
NOTATION 853
REFERENCES 853
Chapter 178. NUMERICAL ANALYSIS ON TEMPERATURE AND FLOW FIELD IN THE LARGE SCALE ATRIUM 854
1 INTRODUCTION 854
2 OUTLINE OF THE THERMAL 
854 
3 COMPUTATION OF THE SOLAR 
854 
4 COMPUTATION OF THE RADIATIVE 
854 
5 COMPUTATION OF TEMPERATURE 
855 
6 OUTLINE OF THE TEST ATRIUM AND 
856 
7 EXPERIMENTS AND CALCULATION 
856 
8 RESULTS OF BOTH EXPERIMENTS 
856 
9 COMPARISON BETWEEN EXPERIMENTS 
857 
10 CONCLUSION 857
ACKNOWLEGEMENTS 857
REFERENCES 857
Symposium S: PROCESS SIMULATION FOR 
858 
Chapter 179. Numerical modelling of electromagnetic processing 860
1. INTRODUCTION 860
2. NUMERICAL METHODS AND 
860 
3. THE PARTICULAR PROBLEM OF FREE BOUNDARY SHAPE 
861 
4. COUPLING OF THE 
862 
5. EXAMPLES OF ELECTROMAGNETIC PROCESS 
862 
6. CONCLUSION 863
REFERENCES 863
Chapter 180. Some aspects of magnetohydrodynamics in the processing of liquid metals 864
1. INTRODUCTION 864
2. 
864 
3. ELECTROMAGNETIC STRIP CASTING 867
4. ELECTROMAGNETIC FLOW CONTROL 867
CONCLUDING REMARKS 868
ACKNOWLEDGMENT 868
REFERENCES 869
Chapter 181. EFFECT OF A LEVEL DC MAGNETIC FIELD ON THE LIQUID METAL FLOW IN THE CONTINUOS CASTING MOLD 870
1. 
870 
2. 
870 
3. 
872 
4. 
873 
REFERENCES 873
Chapter 182. Simulation of fluid flow in a gas-injected system of steelmaking process 874
1. INTRODUCTION 874
2. 
874 
3. RESULTS 876
4. Conclusions 878
NOMENCLATURE 878
REFERENCES 878
Chapter 183. Inverse modelling for the continuous casting process - notion and utilization 880
1. INTRODUCTION 880
2. OPTIONS OF INVERSE MODELLING 881
3 . HEURISTIC INVERSION BY HIERARCHICAL 
882 
4. SOME ASPECTS OF FEASIBILITY 885
REFERENCES 885
Chapter 184. Solute Distribution in the Liquid Phase with Dendritic Solidification 886
1 Introduction 886
2 Models 886
3 Results and Discussion 888
4 Conclusion 889
Chapter 185. Mathematical analyses of microsegregation and secondary precipitation during solification of steels. 890
1. INTRODUCTION 890
2. MATHEMATICAL ANALYSIS OF MICROSEGREGATION DURING 
890 
3. MATHEMATICAL ANALYSIS OF CHEMICAL COMPOSITIONS CHANGE 
891 
4. COMBINED METHOD OF FDM FOR SOLUTE DIFFUSION AND EQUILIBRIUM SIMULATION IN EACH 
894 
5. CONCLUSIONS 895
REFERENCE 895
Chapter 186. Simulation of Weld Metal Microstructure and Properties 896
1. INTRODUCTION 896
2. AUSTENITE GRAINS 896
3. PRIMARY MICROSTRUCTURE 897
4. ALLOTRIOMORPHIC FERRITE 897
5· WIDMANSTÄTTEN FERRITE 898
6. ACICULAR FERRITE 899
7. MECHANICAL PROPERTIES 900
8. EXAMPLE CALCULATIONS 901
9. CONCLUSIONS 901
10. REFERENCES 901
Chapter 187. HEAT TRANSFER ANALYSIS OF AMORPHOUS ALLOY RIBBON FORMATION IN SINGLE ROLL CASTING METHOD. 902
ABSTRACT 902
1. INTRODUCTION 902
2. 
902 
3. CALCULATION OF HEAT TRANSFER 
903 
4.DISCUSSION 905
5. CONCLUSIONS 905
REFERENCES 905
Chapter 188. Origin of periodic temperature fluctuations in CZ silicon melt 906
1. INTRODUCTION 906
2. EXPERIMENT 906
3. RESULT 907
4. SPECTRAL ANALYSIS 907
5. NUMERICAL SIMULATION 908
6. DISCUSSION 908
7. SUMMARY 909
REFERENCE 909
Chapter 189. ANALYSIS OF POLYMER FLOW IN CYLINDER OF INJECTION MOLDING MACHINE 910
1. INTRODUCTION 910
2. MODELING OF PLASTICATING PROCESS 910
3. NUMERICAL EXAMPLES 912
4. CONCLUSIONS 913
REFERENCES 913
Chapter 190. Microscopic modelling of non-uniform shrinkage in sintering by FEM 914
1. INTRODUCTION 914
2. MICROSCOPIC MODELLING 914
3. COMPUTATIONAL CONDITIONS 915
4. CALCULATED RESULTS 917
5. CONCLUSIONS 917
REFERENCES 917
Chapter 191. Process Simulation and Exergy Analysis for Ironmaking Systems 918
1. INTRODUCTION 918
2. HEAT EXCHANGE BETWEEN PARTICLES AND GAS STREAM 
918 
3. BEHAVIOR OF FINE POWDERS IN 
919 
4. EXERGY ANALYSIS OF IRONMAKING 
921 
5. CONCLUDING REMARKS 922
Nomenclature 922
References 922
Chapter 192. Structural analysis of iron ore sinter with computerized tomographic scanner and evaluation of sintering state 924
1. INTRODUCTION 924
2. ANALYSIS OF SINTER CAKE BY 
924 
3. CONSIDERATION ON THE APPROPRIATE SINTER CAKE STRUCTURE FOR IMPROVEMENTS OF BOTH PRODUCTIVITY AND 
926 
4. CONCLUSIONS 927
REFERENCES 927
Chapter 193. Numerical analysis of flow and reaction in the raceway region of blast furnace 928
1.INTRODUCTION 928
2.CALCULATION SYSTEM 928
3. GAS FLOW IN RACEWAY 928
4. POWDER FLOW IN RACEWAY 930
5. TWO-DIMENSIONAL ANALYSIS OF GAS-COKE 
930 
NOMENCLATURE 931
Chapter 194. MICROHARDNESS ANISOTROPY OF SINGLE - CRYSTAL YAG, Y3 A I 501 2 932
1. INTRODUCTION 932
2. EXPERIMENTAL PROCEDURES 933
3. RESULTS AND DISCUSSION 933
4. SUMMARY 935
5. ACKNOWLEDGMENT 935
REFERENCES 935
Chapter 195. Thermal stress analyses of bulk single crystals during Czochralski growth (Anisotropie effects in various single crystals) 936
1. INTRODUCTION 936
2. METHOD OF ANALYSIS 936
3· RESULTS AND DISCUSSION 937
4.CONCLUDING REMARKS 939
REFERENCES 939
Chapter 196. COMPUTER SIMULATION OF GRAIN GROWTH IN THREE DIMENSIONS 940
1. INTRODUCTION 940
2. SIMULATION METHOD 940
3. RESULTS AND DISCUSSION 941
4. SUMMARY 943
REFERENCES 943
Chapter 197. Real Time Simulation on Magnetic Domain Formation on Magneto-Optical Disk 944
1. 
944 
2. 
944 
3. 
945 
REFERENCES 946
Chapter 198. Finite element modelling of nonuniform shrinkage in sintering of ceramic powder compact 948
1. INTRODUCTION 948
2. METHOD OF SIMULATION 948
3. NET SHAPE FORMING 951
4. CONCLUSIONS 951
REFERENCES 951
Chapter 199. Theoretical study of organic magnetisms : Nitronyl nitroxide and related species 952
1. Introduction 952
2. Theoretical examinations of 
952 
3. Possibilities of new organic 
953 
Acknowledgement 955
References 955
AUTHOR INDEX 956
SUBJECT INDEX 966