Doyama / Kihara / Tanaka Computer Aided Innovation of New Materials II

Proceedings of the Second International Conference and Exhibition on Computer Applications to Materials and Molecular Science and Engineering - CAMSE '92, Pacifico Yokohama, Yokohama, Japan, September 22-25, 1992
1. Auflage 2017
ISBN: 978-1-4832-9147-5
Verlag: Elsevier Science & Techn.
Format: PDF
Kopierschutz: 1 - PDF Watermark

E-Book, Englisch, 980 Seiten, Web PDF

With advanced materials being in the midst of a widely acknowledged revolution, there is relentless pressure on scientists and engineers to be on the cutting edge of emerging theories and design methodologies. The 379 papers in this two part volume bring together the experience of specialists in the entire field of applications of Materials Science. This multidisciplinary meeting was held to bring together workers in a wide range of materials science and engineering activities who employ common analytical and experimental methods in their day to day work. The results of the meeting are of worldwide interest, and will help to stimulate future research and analysis in this area.

Autoren/Hrsg.

Doyama, M.

Kihara, J.

Tanaka, Mana

Yamamoto, R.

Inhaltsverzeichnis

1;Front cover;1
2;Computer Aided Innovation of New Materials II, Part 2;4
3;Copyright Page;5
4;Table of Contens;6
5;Part 2;32
5.1;Symposium H: CHEMOMETRICS AND
CHEMICAL PATTERN RECOGNITION;32
5.1.1;Chater 1. The UNIveral PArtial Least Squares, UNIPALS, algorithm for Partial
Least Squares, PLS, regression;34
5.1.1.1;1. THE NIPALS ALGORITHM;34
5.1.1.2;2. THE UNIPALS ALGORITHM;35
5.1.1.3;3. ADVANTAGES OF UNIPALS;36
5.1.1.4;REFERENCES;36
5.1.2;Chapter 2. Analysis of structure-property relationships of light stabilizers
using pattern recognition methods;38
5.1.2.1;1 . INTRODUCTION;38
5.1.2.2;2 . EXPERIMENT AND METHODS;38
5.1.2.3;3. RESULTS AND DISCUSSION;39
5.1.2.4;REFERENCES;41
5.1.3;Chapter 3. Pattern recognition approach to structure-insecticidal activity studies
of pyridine derivatives using new graph invariants;42
5.1.3.1;1. INTRODUCTION;42
5.1.3.2;2. MATERIALS AND METHODS;43
5.1.3.3;3. RESULTS AND DISCUSSION;44
5.1.3.4;REFERENCES;45
5.1.4;Chapter 4. Partial least squares modelling of HMG-CoA reductase inhibitors;46
5.1.4.1;1. INTRODUCTION;46
5.1.4.2;2. MATERIALS AND METHODS;46
5.1.4.3;3. RESULTS AND DISCUSSION;47
5.1.4.4;REFERENCES;49
5.1.5;Chapter 5. Distance Geometry Approach To Quantitative Structure-Activity Relationships of
a-Chymotrypsin Inhibitors;50
5.1.5.1;1. INTRODUCTION;50
5.1.5.2;2. METHODS;50
5.1.5.3;3. RESULTS AND DISCUSSION;52
5.1.5.4;References;53
5.1.6;Chapter 6. Application of the new chemometric system SPECTRE to quantitative structure–activity
relationship (QSAR) in agricultural drug design.;54
5.1.6.1;1. QSAR IN FUNGICIDE DESIGN;54
5.1.6.2;2. MODELING METHODOLOGY;55
5.1.6.3;3. RESULTS AND DISCUSSION;56
5.1.6.4;ACKNOWLEDGEMENT;57
5.1.6.5;REFERENCES;57
5.1.7;Chapter 7. Partial least squares (PLS) analysis of C-13 chemical shift
data;58
5.1.7.1;1 . INTRODUCTION;58
5.1.7.2;2. RESULTS;59
5.1.7.3;3. DISCUSSION;60
5.1.7.4;REFERENCES;61
5.1.8;Chapter 8. Chemometrics as an aid in food research and development;62
5.1.8.1;1. INHERENT COMPLEXITY OF FOOD;62
5.1.8.2;2.
INSTRUMENTAL ANALYSIS;62
5.1.8.3;3. SUBJECTIVITY
IN SENSORY EVALUATION;63
5.1.8.4;4. OBJECTIVE EVALUATION OF FOODS;63
5.1.8.5;5.
FLAVOR DISCRIMINATION BY GAS SENSOR ARRAY;64
5.1.8.6;6.
ARTIFICIAL NEURAL NETWORKS;65
5.1.8.7;7.
OPTIMIZATION;65
5.1.8.8;8.
CONCLUSION;66
5.1.8.9;REFERENCES;66
5.1.9;Chapter 9. Applicability of Neural Network to the Estimation of
Acid Strength of Binary Mixed Oxides;68
5.1.9.1;1. INTRODUCTION;68
5.1.9.2;2. CHARACTERISTIC OF ACID
STRENGTH DATA;68
5.1.9.3;3. PRINCIPLE OF ESTIMATION;69
5.1.9.4;4. EFFECT OF TRAINING ITERATIONS;69
5.1.9.5;5. RELIABILITY OF ESTIMATION;70
5.1.9.6;6. CONCLUDING REMARKS;71
5.1.9.7;REFERENCES;71
5.1.10;Chapter 10. The Effects of Molecular Width of Organic Solute on Membrane Permeability;72
5.1.10.1;1. INTRODUCTION;72
5.1.10.2;2. MOLECULAR WIDTH PARAMETERS;72
5.1.10.3;3. THE EFFECTS OF MOLECULAR WIDTH ON
MEMBRANE PERMEABILITY;73
5.1.10.4;ACKNOWLEDGMENT;75
5.1.10.5;REFERENCES;75
5.1.11;Chapter 11. Simplex optimization for separating overlapped model peaks involving peak
area in DSC curves;76
5.1.11.1;1.
INTRODUCTION;76
5.1.11.2;2. EXPERIMENTAL;76
5.1.11.3;3. RESULTS AND DISCUSSION;79
5.1.11.4;REFERENCES;79
5.1.12;Chapter 12. APL-implemented compact and generalized program for fast
Fourier and Hadamard transforms.;80
5.1.12.1;1 INTRODUCTION;80
5.1.12.2;2. GENERALIZED ALGORITHM OF FOURIER AND HADAMARD
TRANSFORMS;80
5.1.12.3;3. APL2 IMPLEMENTED PROGRAM;81
5.1.12.4;REFERENCES;83
5.1.13;Chapter 13. Different repression of a70-consensus-like sequences in coding regions between Escherichia coli and Bacteriophages
genomes.;84
5.1.13.1;1.
INTRODUCTION;84
5.1.13.2;2.
METHOD;84
5.1.13.3;3. RESULTS;85
5.1.13.4;4.DISCUSSION;85
5.1.13.5;REFERENCES;87
5.1.14;Chapter 14. Sequence specificity of translation initiation site in Eschrichia coli;88
5.1.14.1;1. INTRODUCTION;88
5.1.14.2;2. METHOD;88
5.1.14.3;3. RESULTS;88
5.1.14.4;4.CONSIDERATIONS;89
5.1.14.5;REFERENCES;89
5.1.15;Chapter 15. Estimation of the Structure of the Species from UV/V Absorption Spectra
Using Factor Analysis and Molecular Orbital Calculations·;92
5.1.15.1;1. INTRODUCTION;92
5.1.15.2;2. EXPERIMENTAL;93
5.1.15.3;3. RESULTS AND DISCUSSION;94
5.1.15.4;4. CONCLUSION;97
5.1.15.5;REFERENCES;97
5.1.16;Chapter 16. CHEMOMETRICS AND SPECTROSCOPY - "PRACTICAL APPLICATIONS;98
5.1.16.1;Abstract;98
5.1.16.2;1. INTRODUCTION;98
5.1.16.3;2 . STEPS IN AN ANALYTICAL PROCESS;98
5.1.16.4;3. THREE SPECIFIC PROBLEMS;99
5.1.16.5;4. CONCLUSION;101
5.1.16.6;ACKNOWLEDGEMENTS;101
5.1.16.7;REFERENCES;101
5.1.17;Chapter 17. The recursive optimal filtering estimation as a powerful chemometric technique;102
5.1.17.1;1. INTRODUCTION;102
5.1.17.2;2. FF PRINCIPLE AND ALGORITHM;102
5.1.17.3;3. EXPERIMENTAL RESULTS AND
DISCUSSION;103
5.1.17.4;4. APPLICATION OF FF;104
5.1.17.5;5. CONCLUSIONS;105
5.1.17.6;References;105
5.1.18;Chapter 18. Distortion free digital filter for chromatography;106
5.1.18.1;1. INTRODUCTION;106
5.1.18.2;2. TYPE OF NOISES;106
5.1.18.3;3. DISTORTION BY FILTER;106
5.1.18.4;4. EFFECTS OF DISTORTION;107
5.1.18.5;REFERENCES;107
5.2;Symposium I: ORGANIC SYNTHESIS DESIGN
AND STRUCTURE ELUCIDATION;108
5.2.1;Chapter 19. Neural network system for the identification of infrared spectra;110
5.2.1.1;1.
INTRODUCTION;110
5.2.1.2;2.
METHOD;111
5.2.1.3;3.
Results and discussion;113
5.2.1.4;REFERENCES;115
5.2.2;Chapter 20. PASEOS: Organic structure elucidation system
for expert chemists;116
5.2.2.1;1.
Introduction;116
5.2.2.2;2. Design of a systematic procedure;116
5.2.2.3;3. Two functions of PASEOS;117
5.2.2.4;4.
Results of examples;117
5.2.2.5;5.
Consideration;119
5.2.2.6;References;119
5.2.3;Chapter 21. The Role of Mass Spectral Data Base - What we have to do -;120
5.2.3.1;1. Introduction;120
5.2.3.2;2. Requirements to the Mass Spectrometry;120
5.2.3.3;3. Prototype of Personal Rule Finder;121
5.2.3.4;4. Further proposals;123
5.2.3.5;References;123
5.2.4;Chapter 22. The Beilstein Information System is not a Reaction Database, or is it?;124
5.2.4.1;Abstract;124
5.2.4.2;1. Introduction;124
5.2.4.3;2. The Sources of the Beilstein Patauge;124
5.2.4.4;3. The Design of the Beilstein Database;125
5.2.4.5;4. Summary and Outlook;128
5.2.4.6;References;128
5.2.5;Chapter 23. Models for the representation of knowledge about chemical reactions;130
5.2.5.1;1.
INTRODUCTION;130
5.2.5.2;2.
REPRESENTATION OF CHEMICAL STRUCTURES;130
5.2.5.3;3· EROS: A
SYSTEM FOR REACTION PREDICTION;130
5.2.5.4;4. MASSIMO: A SYSTEM FOR THE SIMULATION OF MASS
SPECTRA;131
5.2.5.5;5. CONCLUSIONS;133
5.2.5.6;ACKNOWLEDGEMENTS;133
5.2.5.7;References;133
5.2.6;Chapter 24. The FORTUNITS system for retrieving organic
reactions based on imaginary transition structures;134
5.2.6.1;1. INTRODUCTION;134
5.2.6.2;2. IMAGINARY TRANSITION
STURUCTURE;135
5.2.6.3;3. SYSTEM OVERVIEW;136
5.2.6.4;4. REGISTRATION OF ITSs;136
5.2.6.5;5. REGISTRATION OF
RECIPE/BIBLIOGRAPHICAL DATA;136
5.2.6.6;6. ANALYZING ITSs;138
5.2.6.7;7. ANALYZING STRUCTURES;138
5.2.6.8;8. SUBSYSTEM FOR SEARCH;138
5.2.6.9;9. CONCLUSION;138
5.2.6.10;REFERENCES;138
5.2.7;Chapter 25. Organic synthesis design system CASINO;140
5.2.7.1;1. Introduction;140
5.2.7.2;2. Generation of reaction sequences;140
5.2.7.3;3. Chiral synthon recognition;141
5.2.7.4;4. Retrosynthetic analysis;143
5.2.7.5;5. Languages and computers;145
5.2.7.6;6. Future plans;145
5.2.7.7;REFERENCES;145
5.2.8;Chapter 26. Study of Keaction Path using Gradient Color Isoelectron Density Surface
by means of CAChe Work System;146
5.2.8.1;1. INTRODUCTION;146
5.2.8.2;2. CAChe WORK SYSTEM;146
5.2.8.3;3. GRADIENT COLOR ISOELECTRON DENSITY;147
5.2.8.4;4. EXAMPLE 1;148
5.2.8.5;5. EXAMPLE 2;148
5.2.8.6;6. CONCLUSION;148
5.2.8.7;REFERENCE;148
5.3;Symposium J: CATALYTIC SCIENCE AND ENGINEERING;150
5.3.1;Chapter 27. Shape-selective isopropylation of naphthalene over zeolite catalysts:
a molecular graphics and molecular mechanics study;152
5.3.1.1;1. INTRODUCTION;152
5.3.1.2;2. MOLECULAR GRAPHICSSCREENING;153
5.3.1.3;3· MOLECULAR MECHANICS
CALCULATIONS;154
5.3.1.4;4. COMPARISON WITH EXPERIMENT;155
5.3.1.5;REFERENCES;156
5.3.2;Chapter 28. Applications of Molecular Dynamics and Transition State Theory to the Simulation of Diffusion
in Zeolites;158
5.3.2.1;1. INTRODUCTION;158
5.3.2.2;2. MODEL REPRESENTATION;158
5.3.2.3;3. RESULTS AND DISCUSSION;160
5.3.2.4;4. CONCLUSIONS;162
5.3.2.5;5. ACKNOWLEDGMENT;162
5.3.2.6;REFERENCES;162
5.3.3;Chapter 29. Molecular graphies applied to the investigations of sorbates in zeolites;164
5.3.3.1;1. INTRODUCTION;164
5.3.3.2;2. KEMIT: AN INTERACTIVE MOLECULAR
MODELING SOFTWARE;164
5.3.3.3;3.
SIMULATION OF CONFINEMENT EFFECTS IN ZEOLITES;164
5.3.3.4;4. MODELING OF STRUCTURAL RECOGNITION AND PREORGANIZATION
IN ZEOLITE CATALYSIS;165
5.3.3.5;5. INTERACTIVE DOCKING OF SMALL
MOLECULES WITHIN ZEOLITES;166
5.3.3.6;6. ANALYSIS OF MD SIMULATIONS OF
SMALL MOLECULES WITHIN ZEOLITES;167
5.3.3.7;7. PERSPECTIVES;168
5.3.3.8;ACKNOWLEDGMENTS;168
5.3.3.9;REFERENCES;168
5.3.4;Chapter 30. An Overview of Recent Scientific Progress in the Catalysis and Sorption Project;170
5.3.4.1;1. OVERVIEW;170
5.3.4.2;2. CATALYST STRUCTURE;170
5.3.4.3;3. PARTICLE MORPHOLOGIES;171
5.3.4.4;4. HYDROTHERMAL
CRYSTALLIZATION PHENOMENA;172
5.3.4.5;5. ELECTRONIC STRUCTURE OF
POINT DEFECTS;172
5.3.4.6;REFERENCES;173
5.3.5;Chapter 31. Simulation techniques for the design and characterization of structural and transport
properties of mesoporous materials;174
5.3.5.1;1. INTRODUCTION;174
5.3.5.2;2. SIMULATION TECHNIQUES;175
5.3.5.3;3. RESULTS AND DISCUSSION;176
5.3.5.4;4. CONCLUSIONS;179
5.3.5.5;REFERENCES;179
5.3.6;Chapter 32.
Distributions of Al and Na ions in Na-ion-exchanged mordenites as investigated by molecular dynamics and computer graphics;180
5.3.6.1;1.
INTRODUCTION;180
5.3.6.2;2.
METHOD;180
5.3.6.3;3.
RESULTS AND DISCUSSION;181
5.3.6.4;REFERENCES;183
5.3.7;Chapter 33. Lattice constants of perovskite-type metal oxides as
investigated by molecular dynamics and computer graphics;184
5.3.7.1;1.
INTRODUCTION;184
5.3.7.2;2.
METHOD;184
5.3.7.3;3.
RESULTS AND DISCUSSION;185
5.3.7.4;REFERENCES;187
5.3.8;Chapter 34. Deposition and sintering of ultrafine metal particles on meta loxide support as investigated by molecular dynamics and
computer graphics;188
5.3.8.1;1. INTRODUCTION;188
5.3.8.2;2. METHODS;188
5.3.8.3;3. RESULTS AND DISCUSSION;189
5.3.8.4;REFERENCES;191
5.3.9;Chapter 35. Role of zeolite framework in Cu-ion-exchanged zeolites for the decomposition of NO as investigated by molecular dynamics and computer
graphics;192
5.3.9.1;1.
INTRODUCTION;192
5.3.9.2;2.
METHODS;192
5.3.9.3;3.
RESULTS AND DISCUSSION;193
5.3.9.4;REFERENCES;195
5.3.10;Chapter 36. A quantum chemical study on the effect of sodium ions on the adsorbed state of
ethylene on photo-excited V2O5/S1O2 catalysts;196
5.3.10.1;1. INTRODUCTION;196
5.3.10.2;2. METHOD OF CALCULATION;196
5.3.10.3;3. RESULTS AND DISCUSSION;197
5.3.10.4;4. CONCLUSION;201
5.3.10.5;REFERENCES;201
5.3.11;Chapter 37. Structural Studies of Catalytic Molecules via Local Density Functional Theory;202
5.3.11.1;1. INTRODUCTION;202
5.3.11.2;2. STRUCTURAL TUDY OF BRIDGED TITANIUM AND ZIRCONIUM
METALLOCENES;202
5.3.11.3;3. Al SITING IN MORDENITE
CATALYSTS;203
5.3.11.4;4. ACKNOWLEDGEMENTS;205
5.3.11.5;REFERENCES;205
5.3.12;Chapter 38. Calculations of adsorbed states of CO on 3d transition metals;206
5.3.12.1;1. INTRODUCTION;206
5.3.12.2;2. METHOD;206
5.3.12.3;3. RESULTS AND DISCUSSION;207
5.3.12.4;4. SUMMARY;208
5.3.12.5;REFERENCE;208
5.3.13;Chapter 39. Effect of Subsurface Chlorines on the Adsorption of Oxygen on Ag(110)
Surface;210
5.3.13.1;1. INTRODUCTION;210
5.3.13.2;2. COMPUTATIONAL DETAILS;210
5.3.13.3;3. RESULTS and DISCUSSION;211
5.3.13.4;REFERENCES;213
5.3.14;Chapter 40. Catalytic Combustion of Methane-Experimental and Simulation Studies of the Effects of
Catalyst Properties;214
5.3.14.1;1. INTRODUCTION;214
5.3.14.2;2. INITIAL PROCESSES OF METHANE
COMBUSTION;214
5.3.14.3;3. METHANE COMBUSTION;215
5.3.14.4;4. NOTATION;218
5.3.14.5;REFERENCES;219
5.3.15;Chapter 41.
Structural and reaction models for the design and optimization of catalytic sites, pellets, and reactors;220
5.3.15.1;1. INTRODUCTION;220
5.3.15.2;2. METHODS;220
5.3.15.3;3. RESULTS AND DISCUSSION;221
5.3.15.4;4. ACKNOWLEDGEMENTS;226
5.3.15.5;5. REFERENCES;226
5.3.16;Chapter 42.
Kinetic modeling and simulation on the synthesis of mixed alcohols over K/MoS2 catalyst.;228
5.3.16.1;1. INTRODUCTION;228
5.3.16.2;2. REACTION SYSTEM;228
5.3.16.3;3. KINETIC MODEL;229
5.3.16.4;4. REACTOR MODEL;230
5.3.16.5;5. PARAMETER ESTIMATION;230
5.3.16.6;6. RESULTS AND DISCUSSION;230
5.3.16.7;REFERENCES;231
5.3.17;Chapter 43.
Personal computer simulation package for the analysis of multi-reaction pathways in heterogeneous catalysis;232
5.3.17.1;1.
INTRODUCTION;232
5.3.17.2;2.
EXPERIMENTAL;232
5.3.17.3;3.
EXPERIMENTAL RESULTS;234
5.3.17.4;4.
DISCUSSION;235
5.3.17.5;5.
CONCLUSIONS;235
5.3.17.6;REFERENCES;235
5.3.18;Chapter 44.
ESTRECAP_A GENERAL PROGRAM FOR COMPUTER-AIDED CATALYST PELLET DESIGN;236
5.3.18.1;1. INTRODUCTION;236
5.3.18.2;2. GENERAL MATHEMATICAL MODEL;236
5.3.18.3;3. NUMERICAL TECHNIQUES;237
5.3.18.4;4. SIMULATION WITH ESTRECAP;237
5.3.18.5;5. FUTURE VERSION OF ESTRECAP;238
5.3.18.6;6. CONCLUSIONS;238
5.3.18.7;ACKNOWLEGEMENT;238
5.3.18.8;REFERENCES;239
5.3.19;chapter 45.
VISUALIZATION OF ACID-BASE NATURE OF CATALYSTS BY A COMPUTER AIDED METHOD;240
5.3.19.1;1 . INTRODUCTION;240
5.3.19.2;2 . METHOD;240
5.3.19.3;3. RESULTS AND DISCUSSION;241
5.3.19.4;4. Conclusion;242
5.3.19.5;ACKNOWLEDGMENT;243
5.3.19.6;REFERENCES;243
5.3.20;Chapter 46. Computer-Aided Characterization of Heterogeneous Catalyst Structure;244
5.3.20.1;1. INTRODUCTION;244
5.3.20.2;2. PARTICLE MORPHOLOGIES;244
5.3.20.3;3. MICROPORE STRUCTURE;245
5.3.20.4;4. BULK STRUCTURE;245
5.3.20.5;5. DEFECTS AND LOCAL
COORDINATION ENVIRONMENTS;246
5.3.20.6;6. LATTICE
DYNAMICS AND VIBRATIONAL SPECTRA;247
5.3.20.7;7. CONCLUSION;248
5.3.20.8;REFERENCES;248
5.3.21;Chapter 47.
Visualization of pore-structure of porous materials by computer graphics;250
5.3.21.1;1. INTRODUCTION;250
5.3.21.2;2. EXPERIMENTAL;250
5.3.21.3;3. Results;251
5.3.21.4;Acknowledgements;252
5.3.21.5;REFERENCES;252
5.3.22;Chapter 48.
Simulation of Crystal Structure, Surface Geometry and Electron Diffraction using the Personal Computer (NEC - PC9801);254
5.3.22.1;1. INTRODUCTION;254
5.3.22.2;2. HARDWARE AND COMPUTER LANGUAGES;254
5.3.22.3;3. OUTLINES OF THE DEVELOPED SOFTWARE;254
5.3.22.4;4. FUTURE DEVELOPMENTS;257
5.3.22.5;REFERENCES;257
5.3.23;Chapter 49
. H-Zeolites: Catalytic Materials for Chemical Reactions Studied by ESR and Computer Simulations;258
5.3.23.1;1. INTRODUCTION;258
5.3.23.2;2. EXPERIMENTAL METHODS;258
5.3.23.3;3. RESULTS;258
5.3.23.4;4. DISCUSSION;259
5.3.23.5;ACKNOWLEDGMENT;260
5.3.23.6;REFERENCES;260
5.3.24;Chapter 50.
Knowledge-Base Approach to the Creation of Catalytic Reaction Mechanism;262
5.3.24.1;1. INTRODUCTION;262
5.3.24.2;2. OVERVIEW OF THE SYSTEM;263
5.3.24.3;3. KNOWLEDGE REPRESENTATION;264
5.3.24.4;4. EXAMPLE OF EXECUTION;266
5.3.24.5;5. CONCLUSION;266
5.3.24.6;REFERENCES;267
5.3.25;Chapter 51. The Role of Computation in Catalyst Design and Invention;268
5.3.25.1;1.
INTRODUCTION;268
5.3.25.2;2. HIGHER ALCOHOL CATALYST
DESIGN EXPERT;271
5.3.25.3;3. SUMMARY;271
5.3.25.4;REFRENCES;272
5.3.26;Chapter 52. ESYCAD - An Expert System for Catalyst Design;274
5.3.26.1;1. INTRODUCTION;274
5.3.26.2;2. KNOWLEDGE-BASE STRUCTURE;275
5.3.26.3;3. PROGRAM APPLICATION;275
5.3.26.4;4. CONCLUSIONS;277
5.3.26.5;REFERENCES;277
5.3.27;Chapter 53. RESEARCH ON THE KNOWLEDGE ENGINEERING FOR CATALYST DESIGN;278
5.3.27.1;1. INTRODUCTION;278
5.3.27.2;2. KNOWLEDGE FOR CATALYST DESIGN;278
5.3.27.3;3. KNOWLEDGE PROCESSING STRATEGY;279
5.3.27.4;4. KNOWLEDGEBASEANDEXPERT SYSTEM
FOR CATALYST DESIGN;279
5.3.27.5;5. CONCLUSIONS;281
5.3.27.6;ACKNOWLEDGEMENT;281
5.3.27.7;REFERENCE;281
5.4;Symposium K: DRUG AND MOLECULAR DESIGN;282
5.4.1;Chapter 54. 3D DESIGN AND POTENCY FORECAST OF BIOLOGICALLY ACTIVE MOLECULES;284
5.4.1.1;1 . STATEMENT OF THE
PROBLEM;284
5.4.1.2;2. DISCO: A NEW APPROACH TO
PHARMACOPHORE MAPPING;284
5.4.1.3;3. 3DQSAR/ CoMFA;286
5.4.1.4;4. ENHANCEMENTS TO ALADDIN 3D
SUBSTRUCTURE SEARCHING;286
5.4.1.5;REFERENCES;287
5.4.2;Chapter 55. Fuzzy adaptive least-squares and its use in QSAR;288
5.4.2.1;1. INTRODUCTION;288
5.4.2.2;2. FALS METHOD;288
5.4.2.3;3, QSAR OF ANTIHYPERTENSIVE
ARYLACRYLOYLPIPERAZINES;290
5.4.2.4;4. QSAR OF PHARMACOKINETIC PROPERTIES OF MISCELLANEOUS
DRUGS;291
5.4.2.5;REFERENCES;293
5.4.3;Chapter 56. QSAR studies on some congener sets of pharmacological interest using ALS method;294
5.4.3.1;1. INTRODUCTION;294
5.4.3.2;2. QSAR of 3-BENZOYLPROPIONIC
ACIDl;294
5.4.3.3;3. QSAR OF 1,4-DIHYDROPYRIDINE DERIVATIVES
HAVING NITROOXY MOIETY5;296
5.4.3.4;4. QSAR OF 6-O-METHYLERYTHROMYCIN 9-OXIME
DERIVATIVES;296
5.4.3.5;REFREENCES;297
5.4.4;Chapter 57. SUBSTRATE AND INHIBITOR BINDING TO PHOSPHOLIPASE A2- STRUCTURE, ENERGETICS AND DYNAMICS;298
5.4.4.1;1. INTRODUCTION;298
5.4.4.2;2. METHODS;298
5.4.4.3;3. LIGAND BINDING;299
5.4.4.4;REFERENCES;301
5.4.5;Chapter 58. Drug design based on an artificial intelligence approach;302
5.4.5.1;1. INTRODUCTION;302
5.4.5.2;2. CASE;302
5.4.5.3;3. MULTI-CASE;303
5.4.5.4;4. APPLICATIONS TO THE STUDY OF THE BINDING OF DIVERSE MOLECULES TO THE REGULATORY DOMAIN OF PROTEIN
KINASE C;305
5.4.5.5;REFERENCE;306
5.4.6;Chapter 59. Design of Variance Maximized Sets of Analog Molecules in QSAR;308
5.4.6.1;Introduction;308
5.4.6.2;Theory;308
5.4.6.3;Where is chemistry?;309
5.4.6.4;Methods;310
5.4.6.5;Conclusions;312
5.4.6.6;References;312
5.4.7;Chapter 60. Photochromic compounds: discrimination net analysis and molecular design;314
5.4.7.1;1. INTRODUCTION;314
5.4.7.2;2. CONSTRUCTION OF DISCRIMINATION
NET FOR SPIROPYRANS;314
5.4.7.3;3. INSPECTION OF DISCRIMINATION NET;315
5.4.7.4;4. MO THEORETICAL INVESTIGATION OF
PHOTOMEROCYANINES;316
5.4.7.5;5. DISCUSSION;317
5.4.7.6;REFERENCES;317
5.4.8;Chapter 61. AUTOMATIC IDENTIFICATION OF RECEPTOR SITES IN PROTEINS. ELECTROPHYSICAL ANALYSIS OF LIGAND - RECEPTOR INTERACTIONS;318
5.4.8.1;I. INTRODUCTION;318
5.4.8.2;II. METHODOLOGY;319
5.4.8.3;III.
RESULTS AND DISCUSSION;321
5.4.8.4;IV. CONCLUSIONS;321
5.4.8.5;V. REFERENCES;321
5.4.9;Chapter 62. Algorithm development in chemistry: The detection of common three-dimensional substructures in large sets of possibly flexible molecules;322
5.4.9.1;1. CURRENT ALGORITHM DEVELOP
MENTOBSTACLES;322
5.4.9.2;2. CACTVS: A NEW ENVIROMENT;322
5.4.9.3;3. 3-DIMENSIONAL
SUBSTRUCTURES;324
5.4.9.4;REFERENCES;325
5.5;Symposium L: BIOMOLECULAR ANALYSIS AND
PROTEIN ENGINEERING;326
5.5.1;Chapter 63. Advanced Computer Applications in Protein Engineering;328
5.5.1.1;1. Preface;328
5.5.1.2;2. Role of Computers in Protein Eng.;328
5.5.1.3;3. Progress of Protein Analysis;329
5.5.1.4;4. Progress of Protein Design;330
5.5.1.5;5. Conclusion;330
5.5.1.6;REFERENCE;331
5.5.2;Chapter 64. Protein Sequence Analysis by Parallel Inference Machine;332
5.5.2.1;1 Introduction;332
5.5.2.2;2 Overview of FGCS Project and
PIM;332
5.5.2.3;3 Protein Sequence Aligner;333
5.5.2.4;4 Protein Folding Simulator;335
5.5.2.5;5 Biological Database;336
5.5.2.6;6 Conclusion;337
5.5.2.7;References;337
5.5.3;Chapter 65. GRAPE: SPECIAL PURPOSE COMPUTER FOR SIMULATIONS OF MANY-BODY SYSTEMS;338
5.5.3.1;1. Introduction;338
5.5.3.2;2. Low Accuracy Machines;340
5.5.3.3;3. High Accuracy Machines;341
5.5.3.4;4. Discussions;342
5.5.3.5;REFERENCES;343
5.5.4;Chapter 66. VISUAL SIMULATION OF THE AMBER MOLECULAR DYNAMICS PROGRAM ON THE AP1OOO HIGHLY PARALLEL COMPUTER;344
5.5.4.1;1. INTRODUCTION;344
5.5.4.2;2. MOLECULAR DYNAMICS;344
5.5.4.3;3.
AP1OOO ARCHITECTURE;344
5.5.4.4;4. IMPLEMENTATION OF PARTICLE
DIVISION METHOD;345
5.5.4.5;5. VISUALIZATION;346
5.5.4.6;6. EXPERIMENTS;346
5.5.4.7;7. CONCLUSION;347
5.5.4.8;REFERENCES;347
5.5.5;Chapter 67. Ab initio force field for simulations of proteins and nucleic acids: Application to molecular dynamics simulations in aqueous solution;348
5.5.5.1;1. INTRODUCTION;348
5.5.5.2;2. METHODS;348
5.5.5.3;3. RESULTS AND DISCUSSION;350
5.5.5.4;REFERENCES;351
5.5.6;Chapter 68. Molecular dynamics simulations of proteins in aqueous solution without the truncation of long-range Coulomb interactions;352
5.5.6.1;1. INTRODUCTION;352
5.5.6.2;2. CALCULATION METHODS;353
5.5.6.3;3. RESULTS;354
5.5.6.4;REFERENCES;355
5.5.7;Chapter 69. A MOLECULAR DYNAMICS STUDY ON COUNTER IONS AROUND PROTEINS;356
5.5.7.1;1. Introduction;356
5.5.7.2;2. Methods;356
5.5.7.3;3. Results;359
5.5.7.4;References;359
5.5.8;Chapter 70. Conformational dynamics of native proteins;360
5.5.8.1;1. INTRODUCTION;360
5.5.8.2;2. NORMAL MODE ANALYSIS;360
5.5.8.3;3. ANHARMONICITY;361
5.5.8.4;4. CONCEPTS OF 'EFFEVTIVE NORMAL
MODES" AND 'IMPORTANT SUBSPACE;362
5.5.8.5;5. NORMAL MODE REFINEMENT OF
PROTEIN X-RAY CRYSTALLOGRAPHY;363
5.5.8.6;6. BEHAVIOR OF COLLECTIVE MOTIONS
IN WATER;364
5.5.8.7;REFERENCES;365
5.5.9;Chapter 71. Refinement of Protein Dynamic Structure: Normal Mode Refinement;366
5.5.9.1;1. THEORY;366
5.5.9.2;2. COMPUTATIONS;366
5.5.9.3;3. RESULTS;367
5.5.9.4;REFERENCES;368
5.5.10;Chapter 72. Vibration analysis of transfer RNAs using normal mode calculation;370
5.5.10.1;1· INTRODUCTION;370
5.5.10.2;2. METHODS;370
5.5.10.3;3. RESULTS AND DISCUSSION;371
5.5.10.4;4. CONCLUSION;373
5.5.10.5;REFERENCES;373
5.5.11;Chapter 73. The Effect of Water on the Low Frequency Motions in BPTI;374
5.5.11.1;1. INTRODUCTION;374
5.5.11.2;2. METHODS;374
5.5.11.3;3· RESULTS AND DISCUSSION;376
5.5.11.4;REFERENCES;377
5.5.12;Chapter 74. The effects of solvent on the conformation and the collective motions of protein;378
5.5.12.1;1. INTRODUCTION;378
5.5.12.2;2. METHODS;378
5.5.12.3;3. RESULTS AND DISCUSSION;379
5.5.12.4;4. CONCLUSION;380
5.5.12.5;REFERENCES;381
5.5.13;Chapter 75. Conformational deformation in deoxymyoglobin by hydrostatic pressure;382
5.5.13.1;1. INTRODUCTION;382
5.5.13.2;2. MATERIALS AND METHODS;382
5.5.13.3;3. RESULTS AND DISCUSSIONS;384
5.5.13.4;REFERENCES;385
5.5.14;Chapter 76. Self Interacting Random Chains;386
5.5.14.1;1. INTRODUCTION;386
5.5.14.2;2. THE MODEL;386
5.5.14.3;3. SPECTRUM;387
5.5.14.4;4. FOLDING A N D NON-FOLDING;387
5.5.14.5;5. THERMODYNAMICS;388
5.5.14.6;6. CONCLUSION;389
5.5.14.7;7. ACKNOWLEDGEMENTS;389
5.5.14.8;REFERENCES;389
5.5.15;Chapter 77. Theoretical Calculations of Protein Folding;390
5.5.15.1;1. INTRODUCTION;390
5.5.15.2;2. THE DIFFUSION EQUATION METHOD
(DEM);390
5.5.15.3;2. THE SELF-CONSISTENT MULTITORSIONAL FIELD (SCMTF)
METHOD;392
5.5.15.4;4. CONCLUDING REMARKS;393
5.5.15.5;REFERENCES;393
5.5.16;Chapter 78. Prediction of regions with well defined conformational preferences in proteins, and their relevance to protein folding.;396
5.5.16.1;1. INTRODUCTION;396
5.5.16.2;2. MATERIALS AND METHODS;397
5.5.16.3;3. RESULTS AND DISCUSSION;398
5.5.16.4;REFERENCES;401
5.5.17;Chapter 79. Folding simulation of BPTI and lysozyme by pearl necklace model;404
5.5.17.1;1.
Introduction;404
5.5.17.2;2. Simulation model;404
5.5.17.3;3. Result and Discussions;405
5.5.17.4;4. Discussions;406
5.5.17.5;References;406
5.5.18;Chapter 80. Techniques for conformational searches of peptides and proteins.;408
5.5.18.1;INTRODUCTION;408
5.5.18.2;2. METHODS;408
5.5.18.3;3. RESULTS;411
5.5.18.4;REFERENCES;412
5.5.19;Chapter 81. NH—H Perpendicular Interaction in Peptides and Proteins;414
5.5.19.1;1. INTRODUCTION;414
5.5.19.2;2. COMPUTATIONAL METODS;415
5.5.19.3;3· RESULTS AND DISCUSSION;415
5.5.19.4;REFERENCES;417
5.5.20;Chapter 82. Classification of conformations of short peptide backbone fragments by principal component analysis and it's use to code protein backbone structures;418
5.5.20.1;1. INTRODUCTION;418
5.5.20.2;2. MATERIALS AND METHODS;418
5.5.20.3;3. RESULT;419
5.5.20.4;REFERENCES;421
5.5.21;Chapter 83. The most frequent SARFs (Spatial ARrangements of backbone Fragments) in protein structures;422
5.5.21.1;1.
INTRODUCTION;422
5.5.21.2;2. ALGORITHM;422
5.5.21.3;3. PDB STRUCTURES;423
5.5.21.4;4. RESULTS;424
5.5.21.5;REFERENCES;424
5.5.22;Chapter 84. Chaos- theoretical Analysis of Protein Structures;426
5.5.22.1;1. INTRODUCTION;426
5.5.22.2;2. CHAOS AND CORRELATION
INTEGRAL METHOD;426
5.5.22.3;3. APPLICATION OF CHAOS TO
KNOWN PROTEINS;428
5.5.22.4;4. CONCLUSION;429
5.5.22.5;REFERENCES;429
5.5.23;Chapter 85. Prediction of protein secondary structures by a neural network with a modular architecture and super-computer;430
5.5.23.1;1. Introduction;430
5.5.23.2;2. Prediction by a neural network
with a modular architecture;430
5.5.23.3;3. The overlearning effect in the prediction;431
5.5.23.4;4· Prediction accuracy depends on the classification scheme of secondary
structure;432
5.5.23.5;Acknowledgement;433
5.5.23.6;References;433
5.5.24;Chapter 86. Method of prediction of tertiary structure of globular proteins using the exon information -Case of lysozyme-;434
5.5.24.1;REFERENCES;437
5.5.25;CHapter 87. Prediction of tertiary structure of protein by folding simulation using Hydrophobie interaction;438
5.5.25.1;1. Introduction;438
5.5.25.2;2. Methods;438
5.5.25.3;3. Results;439
5.5.25.4;4. Discussion;441
5.5.25.5;References;441
5.5.26;Chapter 88. Refolding of Âѹ and its intermediates;442
5.5.26.1;1.
RODUCTION;442
5.5.26.2;2. PATHWAY TO THE NATIVE
STRUCTURE VIA THE INTERMEDIATES;442
5.5.26.3;3. COMMENTS ON THE RECEN
TEXPERIMENTS;444
5.5.26.4;4. CONCLUSION;444
5.5.26.5;REFERENCES;444
5.5.27;CHapter 89. BPTI FOLDING PROCESSES SIMULATED BY AN EXTENDED PEARL NECKLACE MODEL;446
5.5.27.1;1.
INTRODUCTION;446
5.5.27.2;2.
METHOD;446
5.5.27.3;3.
RESULTS AND DISCUSSIONS;447
5.5.27.4;REFERENCES;449
5.5.28;Chapter 90. Effects of Mutations on the Performance of Genetic Algorithms Suitable for Protein Folding Simulations;450
5.5.28.1;1. INTRODUCTION;450
5.5.28.2;2. GENETIC ALGORITHMS;450
5.5.28.3;3. DISCUSSION;453
5.5.28.4;REFERENCES;453
5.5.29;Chapter 91. Model calculations on the amide-I infrared bands of globular proteins;454
5.5.29.1;1. INTRODUCTION;454
5.5.29.2;2. SIMULATION PROCEDURE;454
5.5.29.3;3. RESULTS AND DISCUSSION;455
5.5.29.4;REFERENCES;457
5.5.30;Chapter 92. Collective motions in proteins investigated by X-ray diffuse scattering;458
5.5.30.1;1. INTRODUCTION;458
5.5.30.2;2. METHODS;458
5.5.30.3;3. RELATION TO SIMPLER MODELS;459
5.5.30.4;4. RESULTS AND DISCUSSION;460
5.5.30.5;REFERENCES;461
5.5.31;Chapter 93. Molecular Basis of Allosteric Activation of Bacterial L-Lactate Dehydrogenase;462
5.5.31.1;1.
INTRODUCTION;462
5.5.31.2;2.
MATERIALS AND METHODS;462
5.5.31.3;3.
RESULTS AND DISCUSSION;463
5.5.31.4;REFERENCES;465
5.5.32;Chapter 94. A COMPUTER SIMULATION OF THE PROTON TRANSFER PROCESS IN PHOTO IRRADIATED BACTERIORHODOPSIN;466
5.5.32.1;1. INTRODUCTION;466
5.5.32.2;2. METHODS;466
5.5.32.3;3. RESULTS and DISCUSSION;467
5.5.32.4;REFERENCES;467
5.5.33;Chapter 95. Ab initio MO Calculations of the Chlorophyll Dimer in the Photosynthetic Reaction Center;470
5.5.33.1;1. INTRODUCTION;470
5.5.33.2;2. METHOD OF CALCULATIONS;470
5.5.33.3;3. RESULTS AND DISCUSSION;471
5.5.33.4;4. ACKNOWLEDGMENTS;472
5.5.33.5;REFERENCES;473
5.5.34;Chapter 96. Hydration and heat stability effects on protein unfolding;474
5.5.34.1;1. METHOD TO CALCULATE THE
UNFOLDING FREE ENERGY;474
5.5.34.2;2. THERMODYNAMICS OF PROTEIN UNFOLDING PREDICTED FROM THE
THREE-DIMENSIONAL STRUCTURES;475
5.5.34.3;3. GENERAL FEATURES OF PROTEIN
UNFOLDING;475
5.5.34.4;4. THERMODYNAMICS OF PROTEIN UNFOLDING PREDICTED FROM THE
AMINO ACID CONTENT IN GLOBULAR PROTEINS;476
5.5.34.5;5. AVERAGED THERMODYNAMIC QUANTITIES FOR AMINO ACID RESIDUES
IN GLOBULAR PROTEINS;476
5.5.34.6;6. EMPIRICAL RELATIONSHIPS ON
PROTEIN UNFOLDING;477
5.5.34.7;REFERENCES;477
5.5.35;Chapter 97. Hydrophobie energy estimation for bio-molecules using liquid statistical mechanics theory;478
5.5.35.1;1. INTRODUCTION;478
5.5.35.2;2. METHODS;478
5.5.35.3;3. RESULTS
AND DISCUSSION;479
5.5.35.4;4. CONCLUSION;481
5.5.35.5;REFERENCES;481
5.5.36;Chapter 98. Computational analysis of site-directed mutants of mouse epidermal growth factor;482
5.5.36.1;1. INTRODUCTION;482
5.5.36.2;2. MATERIALS AND METHODS;482
5.5.36.3;3. RESULT AND DISCUSSION;483
5.5.36.4;REFERENCES;485
5.5.37;Chapter 99. De novo design and creation of artificial proteins;486
5.5.37.1;1·INTRODUCTION;486
5.5.37.2;2. MATERIALS AND METHODS;486
5.5.37.3;3. RESULTS AND
DISCUSSION;488
5.5.37.4;4. CONCLUSION;490
5.5.37.5;Acknowledgements;491
5.5.37.6;References;491
5.5.38;Chapter 100. From the comparative analysis of proteins to homology-based modelling;492
5.5.38.1;1. PROTEIN COMPARATIVE ANALYSIS;492
5.5.38.2;2. PROTEIN MODELLING;492
5.5.38.3;3.1D-3D MAPPING;495
5.5.38.4;4. CONCLUDING REMARKS;495
5.5.38.5;ACKNOWLEDGEMENTS;496
5.5.38.6;REFERENCES;496
5.5.39;Chapter 101. A computer system for predicting membrane protein structure;498
5.5.39.1;REFERENCES;501
5.5.40;Chapter 102. Automatic modelling of supersecondary structure from amino acid sequence;502
5.5.40.1;1. Introduction;502
5.5.40.2;2. Methods;502
5.5.40.3;3. Results of simulation for FCB;504
5.5.41;Chapter 103. An automata network for sequence generation in de-novo design of proteins.;506
5.5.41.1;1. INTRODUCTION;506
5.5.41.2;2. METHODS;506
5.5.41.3;3. RESULTS
AND DISCUSSION;508
5.5.41.4;4. CONCLUSION;509
5.5.41.5;REFERENCES;509
5.6;Symposium M: POLYMER MATERIALS -
SCIENCE, ENGINEERING AND DESIGN;510
5.6.1;Chapter 104. Atomistic Simulations of Hydrogen Bonded Polyurethanes;512
5.6.1.1;Introduction;512
5.6.1.2;1. Summary of the ab initio calculation
results.;512
5.6.1.3;2. Force field;513
5.6.1.4;3. Molecular Mechanics Calculations;514
5.6.1.5;4. Molecular dynamics simulations;515
5.6.1.6;Summary;515
5.6.1.7;References;515
5.6.2;Chapter 105. Molecular Dynamics Simulation of Polymer Wettability.;516
5.6.2.1;Introduction;516
5.6.2.2;Methodology;517
5.6.2.3;Results;518
5.6.2.4;Conclusions;519
5.6.2.5;References;519
5.6.3;Chapter 106. CRYSTAL SURFACE STRUCTURE OF THERMOPLASTIC POLYIMIDE : A POSSIBILITY OF CHAIN FOLDING.;520
5.6.3.1;I. INTRODUCTION;520
5.6.3.2;2. CHAIN CONFORMATION ANALYSIS :
METHOD AND RESULTS;521
5.6.3.3;3. MOLECULAR MECHANICS CALCULATIONS ON CHAIN CONFORMATION OF
FOLDING : METHOD AND RESULTS;521
5.6.3.4;ACKNOWLEDGMENT;523
5.6.3.5;FOOTNOTE;523
5.6.3.6;REFERENCES;523
5.6.4;Chapter 107. MICROTACTICITY AND UNPERTURBED DIMENSION OF POLYMERIC CHAIN : A POSSIBLE INTERPRETATION ON EFFECT OF "CHAIN-STIFFNESS" ON GLASS-TRANSITION TEMPERATURE;524
5.6.4.1;1. INTRODUCTION;524
5.6.4.2;2. MODELING
AND CALCUUTION METHOD;524
5.6.4.3;3. RESULTS;525
5.6.4.4;ACKNOWLEDGMENTS;527
5.6.4.5;FOOTNOTE;527
5.6.4.6;REFERENCES;527
5.6.5;Chapter 108. A MOLECULAR MECHANICS STUDY OF PIEZOELECTRIC ACTIVITY OF VINYLIDENE CYANIDE COPOLYMERS;528
5.6.5.1;1. Introduction;528
5.6.5.2;2. Method;528
5.6.5.3;3. Results and Discussion;529
5.6.5.4;4. Acknowledgement;530
5.6.5.5;References;530
5.6.6;CHapter 109. Energy calculation of poly(vinylalcohol) crystal structure and its hydrogen bond formation;532
5.6.6.1;1. INTRODUCTION;532
5.6.6.2;2. METHODS;532
5.6.6.3;3. RESULTS AND DISCUSSION;534
5.6.6.4;REFERENCES;535
5.6.7;Chapter 110. The reorientation of side-groups of polymers during conformational state transition;536
5.6.7.1;1· INTRODUCTION;536
5.6.7.2;2. METHOD;536
5.6.7.3;3. RESULTS AND DISCUSSION;536
5.6.7.4;REFERENCES;539
5.6.8;Chapter 111. Phase Transition Study of Liquid Crystalline Polymers by MD Simulations;540
5.6.8.1;1. INTRODUCTION;540
5.6.8.2;2. MODEL;541
5.6.8.3;3. MOLECULAR DYNAMICS SIMULATIONS AND DETERMINATION OF L/D
VALUES;541
5.6.8.4;4. RESULTS AND DISCUSSIONS;542
5.6.8.5;REFERENCES;545
5.6.9;Chapter 112. Penetrant diffusion and chain packing in bulk amorphous polymers: Molecular dynamics simulations;546
5.6.9.1;1. INTRODUCTION;546
5.6.9.2;2. SIMULATION;546
5.6.9.3;3. RESULTS AND DISCUSSION;547
5.6.9.4;4. CONCLUSIONS;549
5.6.9.5;REFERENCES;549
5.6.10;Chapter 113. Simulations of networks and elastomeric properties;550
5.6.10.1;1. INTRODUCTION;550
5.6.10.2;2. THE GELATION PROCESS;550
5.6.10.3;3. TRAPPING OF CYCLIC MOLECULES;552
5.6.10.4;4. NON-GAUSSIAN
RUBBERLIKE ELASTICITY;552
5.6.10.5;5. NETWORK THERMOELASTICITY;555
5.6.10.6;6. HELICES, COILS, AND THEIR COEXISTENCE;555
5.6.10.7;ACKNOWLEDGEMENT;556
5.6.10.8;REFERENCES;556
5.6.11;Chapter 114. Structure and Electronic State of Polymer Chains in the Solid State as Studied by Tight-binding MO Calculation;558
5.6.11.1;1. Introduction;558
5.6.11.2;2. Nuclear Shielding and Electronic
State in Polymers;558
5.6.11.3;3. Intrachain Interaction;559
5.6.11.4;4. Interchain Interaction;560
5.6.11.5;References;562
5.6.12;Chapter 115. Electronic Structures of Simplified Polymeric Organosilicon Systems Containing p-Conjugated Moieties;564
5.6.12.1;1.
INTRODUCTION;564
5.6.12.2;2.
METHOD;564
5.6.12.3;3.
RESULTS AND DISCUSSION;565
5.6.12.4;Acknowledgement;567
5.6.12.5;REFERENCE;567
5.6.13;Chapter 116. Structure and Molecular Motion of Polyethylene oxide) in the Solid State as Studied by Quantum Chemistry and Solid State NMR;568
5.6.13.1;1. Introduction;568
5.6.13.2;2. Experimental;568
5.6.13.3;3. Calculation;568
5.6.13.4;4. Results and Discussion;569
5.6.13.5;References;571
5.6.14;Chapter 117. A quantum-chemical study of PVA crystal structure;572
5.6.14.1;1.
INTRODUCTION;572
5.6.14.2;2.
METHODS;572
5.6.14.3;3.
RESULTS AND DISCUSSION;573
5.6.14.4;REFERENCES;575
5.6.15;Chapter 118. Sidechain conformation of á-helical poly(y-benzyl L-glutamate) — Interpretation of experimental observation by MD simulation —;576
5.6.15.1;1. Introduction;576
5.6.15.2;2. MD Simulation;576
5.6.15.3;3. Results of Simulation;577
5.6.15.4;4. Discussion;578
5.6.15.5;REFERENCES;578
5.6.16;Chapter 119. COMPUTER SIMULATION FOR INJECTION AND BLOW MOLDING OF POLYMERS;580
5.6.16.1;1.
INTRODUCTION;580
5.6.16.2;2. INJECTION MOLDING;580
5.6.16.3;3. BLOW MOLDING;583
5.6.16.4;4. CONCLUSION;585
5.6.16.5;REFERENCES;585
5.6.17;Chapter 120. Simulation of Injection Molding Process for a Box-Shaped Part;586
5.6.17.1;1. Introduction;586
5.6.17.2;2. Numerical analysis;586
5.6.17.3;3. Experimental method;587
5.6.17.4;4. Results and discussion;588
5.6.17.5;5. Conclusion;589
5.6.17.6;References;589
5.6.18;Chapter 121. Numerical Simulation of a Concentrated Suspension of Rod-Like Particles in Shear Flow;590
5.6.18.1;1
INTRODUCTION;590
5.6.18.2;2 MODEL;590
5.6.18.3;3 SIMULATION;591
5.6.18.4;4 RESULTS;592
5.6.18.5;REFERENCES;592
5.6.19;Chapter 122. Numerical analysis of electro-rheological effects under D.C. and A.C. electric fields;594
5.6.19.1;1. INTRODUCTION;594
5.6.19.2;2. METHOD;594
5.6.19.3;3. RESULTS AND DISCUSSION;596
5.6.19.4;4. CONCLUSIONS;597
5.6.19.5;REFERENCES;597
5.6.20;Chapter 123. The effect of tacticity on the miscibility of polymer blends;598
5.6.20.1;1.
INTRODUCTION;598
5.6.20.2;2.
DESCRIPTION OF CALCULATIONS;598
5.6.20.3;3. RESULTS;599
5.6.20.4;4.
DISCUSSION;600
5.6.20.5;REFERENCES;601
5.6.21;Chapter 124. Relationship between Morphology and Mechanical Properties of Polymer Alloys by Digital Image Analysis (DIA);602
5.6.21.1;1. Introduction;602
5.6.21.2;2. Digital Image Analysis (DIA) System;603
5.6.21.3;3. Instrumented Izod Impact Tester;604
5.6.21.4;4. Samples;605
5.6.21.5;5. Results and Discussions;605
5.6.21.6;Acknowledgement;605
5.6.21.7;References;605
5.6.22;Chapter 125. Cure mechanism of DGEBA/MDA/SN system;606
5.6.22.1;1. INTRODUCTION;606
5.6.22.2;2. EXPERIMENTAL;606
5.6.22.3;3. RESULTS AND DISCUSSION;607
5.6.22.4;4. CONCLUSION;608
5.6.22.5;REFERENCES;609
5.6.23;Chapter 126. Elastic Modulus and Atomic Displacements of Skeleton and Side groups inStretching of a Polymer Chain;610
5.6.23.1;1. INTRODUCTION;610
5.6.23.2;2.
THEORY;610
5.6.23.3;3. RESULTS AND DISCUSSION;611
5.6.23.4;REFERENCES;613
5.7;Symposium N: ALLOY DESIGN;614
5.7.1;Chapter 127. Electronic structure theory of alloy phase stability;616
5.7.1.1;1. INTRODUCTION;616
5.7.1.2;2. APPLICATIONS;619
5.7.1.3;3. CONCLUSION;622
5.7.1.4;REFERENCES;622
5.7.2;Chapter 128. Bond order potentials and sum rules;624
5.7.2.1;1. INTRODUCTION;624
5.7.2.2;2. THE BOND ORDER POTENTIAL;624
5.7.2.3;3. SUM RULES;625
5.7.2.4;4. RESULTS;627
5.7.2.5;5. SUMMARY;628
5.7.2.6;ACKNOWLEDGMENTS;629
5.7.2.7;REFERENCES;629
5.7.3;Chapter 129. Molecular-Dynamics Study of Crystal-to-Amorphous Phase Transformation;630
5.7.3.1;1. INTRODUCTION;630
5.7.3.2;2. MODELS AND METHODS;631
5.7.3.3;3. RESULTS AND DISCUSSIONS;632
5.7.3.4;4. CONCLUSIONS;635
5.7.3.5;REFERENCES;635
5.7.4;Chapter 130. Computer Simulation of the Development of Microstructure during Martensitic Transformations;636
5.7.4.1;1. INTRODUCTION;636
5.7.4.2;2. THE COMPUTER MODEL;636
5.7.4.3;3. THE UNCONSTRAINED CASE;638
5.7.4.4;4. BOUNDARY CONSTRAINTS;638
5.7.4.5;5. EXTERNAL STRESS;640
5.7.4.6;6. CONCLUSION;641
5.7.4.7;REFERENCES;641
5.7.5;Chapter 131. Recent Progress in Alloy Design Based on a Molecular Orbital Method;642
5.7.5.1;1. INTRODUCTION;642
5.7.5.2;2. ALLOYING PARAMETERS;642
5.7.5.3;3. ESTIMATION OF ALLOY PROPERTIES
BY ALLOYING PARAMETERS;643
5.7.5.4;4. ALLOY DESIGN;644
5.7.5.5;ACKNOWLEDGMENTS;647
5.7.5.6;REFERENCES;647
5.7.6;Chapter 132. VACANCY PROPERTIES OF ORDERED INTERMETALLIC ALLOYS IN THE Ni-Al SYSTEM;648
5.7.6.1;1. Introduction;648
5.7.6.2;2. Modified Point Approximation Method(MPAM);648
5.7.6.3;3. The Results and Discussion;649
5.7.6.4;4.Conclusion;650
5.7.6.5;REFERENCES;651
5.7.7;Chapter 133. Modelling physical metallurgy of steel products and its application to commercial processes;652
5.7.7.1;1.INTRODUCTION;652
5.7.7.2;2.THE MODEL APPLIED TO THERMO MECHANICAL CONTROL PROCESS
(TMCP) OF STEEL PLATES;652
5.7.7.3;3.RESEARCH ON MODELLING IN
PROGRESS;655
5.7.7.4;4.CONCLUSIONS;656
5.7.7.5;REFERENCES;657
5.7.8;Chapter 134. DEVELOPMENT OF HASTELLOY ALLOY XR FILLER METAL DESIGNED BY MULTIPLE REGRESSION ANALYSIS;658
5.7.8.1;1. INTRODUCTION;658
5.7.8.2;2. ALLOY DESIGN FOR FILLER METAL;658
5.7.8.3;3. EXPERIMENTAL INVESTIGATION;660
5.7.8.4;4. CONCLUSIONS;661
5.7.8.5;REFERENCES;661
5.7.9;Chapter 135. Thermodynamics Aided Design of Multicomponent High Temperature Titanium Alloys (Ti-Al-Sn-Zr-Nb-Si System);662
5.7.9.1;1. Introduction;662
5.7.9.2;3. Results and Discussion;664
5.7.9.3;5. Conclusion;667
5.7.9.4;REFERENCES;667
5.7.10;Chapter 136. Characterization of Image Data by Sensory Test;668
5.7.10.1;1. INTRODUCTION;668
5.7.10.2;2. EXPERMENTAL;668
5.7.10.3;3. RESULS AND ANALYSIS;670
5.7.10.4;4. CONCLUSIONS;671
5.7.10.5;REFERENCES;671
5.8;Symposium O: COMPOSITE MATERIALS;672
5.8.1;Chapter 137. Predicting mechanical properties of fiber reinforced thermoplastic parts;674
5.8.1.1;1. INTRODUCTION;674
5.8.1.2;2. THEORY;674
5.8.1.3;3. METHOD;675
5.8.1.4;4. COMPARISON OF CALCULATED AND
MEASURED RESULTS;676
5.8.1.5;5. CONCLUSIONS;677
5.8.1.6;REFERENCES;677
5.8.2;Chapter 138. Modelling of fibre network deformation during processing of continuous fibre reinforced polymer composites;678
5.8.2.1;1. INTRODUCTION;678
5.8.2.2;2. A VISCOELASTIC MODEL FOR THE
DEFORMATION OF A COMPOSITE UNDER PRESSURE;679
5.8.2.3;3. MODELLING OF THE ELASTIC
DEFORMATION OF FIBRE NETWORK;679
5.8.2.4;4. WET COMPRESSION TESTS OF GLASS
FIBRE REINFORCEMENT;681
5.8.2.5;5. RESULTS AND DISCUSSION;681
5.8.2.6;6. REFERENCES;681
5.8.3;Chapter 139. Computational estimation of fracture toughness of whisker reinforced composites;682
5.8.3.1;1. INTRODUCTION;682
5.8.3.2;2. THEORY;682
5.8.3.3;3· EXPERIMENTAL RESULTS;684
5.8.3.4;4. COMPUTATIONAL ESTIMATION OF
FRACTURE TOUGHNESS AND DISCUSSION;685
5.8.3.5;ACKNOWLEDGMENT;685
5.8.3.6;REFERENCES;685
5.8.4;Chapter 140. Finite Element Analysis of Implosion Strength of Double Wall CRA Pipe;686
5.8.4.1;1. INTRODUCTION;686
5.8.4.2;2. FEM ANALYSIS OF IMPLOSION
STRENGTH;686
5.8.4.3;3. DISCUSSION ON MODELING;687
5.8.4.4;4. RESULTS OF FEM ANALYSIS;688
5.8.4.5;5. CONCLUSION;689
5.8.4.6;Acknowledgements;689
5.8.4.7;References;689
5.8.5;Chapter 141. Finite Element Analysis of Collapse Strength and Burst Strength of Double Walled CRA Pipe;690
5.8.5.1;1. Introduction;690
5.8.5.2;2. New Method for FEM Analysis of Collapse Strength and Burst
Strength of C-II pipe;690
5.8.5.3;4. Conclusions;693
5.8.5.4;Acknowledgement;693
5.8.5.5;References;693
5.8.6;Chapter 142. Theoretical calculation for deformation behavior of particle dispersed aluminum matrix composites;694
5.8.6.1;1. INTRODUCTION;694
5.8.6.2;2. THEORETICAL CALCULATION;694
5.8.6.3;3. CALCULATED RESULTS;695
5.8.6.4;4.CONCLUSION;697
5.8.6.5;REFERENCES;697
5.9;Symposium P: GLASSES AND CERAMICS;698
5.9.1;Chapter 143. Improved expert system for materials design of glasses;700
5.9.1.1;1. INTRODUCTION;700
5.9.1.2;2. EXPERT SYSTEM FOR MATERIALS
DESIGN OF GLASS;701
5.9.1.3;3.ILLUSTRATING EXAMLES OF DISPLAY
OF THE PRESENT SYSTEM;701
5.9.1.4;ACKNOWLEDGEMENT;705
5.9.1.5;REFERENCES;705
5.9.2;Chapter 144. Material Design of Glasses Based on Database -- INTERGL AD;706
5.9.2.1;1. Introduction;706
5.9.2.2;2. The outline of the glass database --
INTERGLAD;706
5.9.2.3;3. Fluoride glass system;707
5.9.2.4;4. Chalcogenide glass system;709
5.9.2.5;5. Conclusion;710
5.9.2.6;REFERENCES;711
5.9.3;Chapter 145. Reduction of thermal stresses in ceramics by shape optimization with CAO;712
5.9.3.1;1. THE OPTIMIZATION METHOD CAO;712
5.9.3.2;2. CALCULATED EXAMPLE;713
5.9.3.3;3. CONCLUSIONS;714
5.9.3.4;ACKNOWLEDGEMENTS;714
5.9.3.5;LITERATURE;715
5.9.4;CHapter 146. A TRIAL TO CONSTRUCT AN EXPERT SYSTEM FOR THE FORMATION OF
SPINEL-TYPE MIXED OXIDES;716
5.9.4.1;1. INTRODUCTION;716
5.9.4.2;2. CONSTRUCTION OF EXPERT SYSTEM
FOR SPINEL-TYPE OXIDES;716
5.9.4.3;3. Result and Discussion;718
5.9.4.4;4. SUMMERY;719
5.9.4.5;REFERENCES;719
5.9.5;Chapter 147. Molecular Dynamics Study on the Ionic Diffusion Phenomena in Si02-Na20-K20 Glasses;720
5.9.5.1;1. INTRODUCTION;720
5.9.5.2;2.
EXPERIMENTAL;720
5.9.5.3;3. RESULT AND DISCUSSION;721
5.9.5.4;4. ACKNOWLEDGMENT;723
5.9.5.5;REFERENCES;723
5.9.6;Chapter 148. Chemical State of Bi203-doped ZnO Varistors Studied by a
DV-Xa Method;724
5.9.6.1;1. INTRODUCTION;724
5.9.6.2;2. EXPERIMENTAL;725
5.9.6.3;3. CALCULATION METHOD;725
5.9.6.4;4. RESULTS AND DISCUSSION;725
5.9.6.5;5. CONCLUSION;727
5.9.6.6;REFERENCES;727
5.9.7;Chapter 149. Structure and Frequency Spectra of Silica Glass Simulated
by Molecular Dynamics Method;728
5.9.7.1;1. INTRODUCTION;728
5.9.7.2;2. POTENTIAL;728
5.9.7.3;3. COMPUTATIONAL PROCEDURE;729
5.9.7.4;4. STRUCTURE OF THE SIMULATED GLASS;729
5.9.7.5;5. VIBRATIONAL SPECTRUM;730
5.9.7.6;6. ACKNOWLEDGMENT;731
5.9.7.7;REFERENCES;731
5.9.8;Chapter 150. Expert system for materials design of PTC thermistors;732
5.9.8.1;1.
INTRODUCTION;732
5.9.8.2;2.
METHOD OF CONSTRUCTION;732
5.9.8.3;3.
EXPERT SYSTEM FOR PTC THERMISTOR;733
5.9.8.4;4.
CONCLUSION;735
5.9.8.5;ACKNOWLEDGEMENT;735
5.9.8.6;REFERENCES;735
5.9.9;Chapter 151. Material design of silicon nitride ceramics by electronic
calculations;736
5.9.9.1;1. INTRODUCTION;736
5.9.9.2;2. PROCEDURES;736
5.9.9.3;3. RESULTS AND DISCUSSION;737
5.9.9.4;REFERENCES;739
5.9.10;Chapter 152. Symposium QSEMICONDUCTOR MATERIALS,
PROCESSES AND DEVICES;740
5.9.11;Chapter 153. Modeling materials for microelectronics -- The old and the new challenges;742
5.9.11.1;1. INTRODUCTION;742
5.9.11.2;2. COMPUTATIONAL SCIENCE ANDMODELING;743
5.9.11.3;3. CONCLUSIONS;747
5.9.11.4;ACKNOWLEDGEMENT;747
5.9.11.5;REFERENCES;747
5.9.12;Chapter 154. First principles dynamical calculation for atomic diffusion in silicon;748
5.9.12.1;1. INTRODUCTION;748
5.9.12.2;2. CALCULATIONS;748
5.9.12.3;3. RESULTS;749
5.9.12.4;4. SUMMARY;751
5.9.12.5;REFERENCES;751
5.9.13;Chapter 155. Physical Models for Rigorous Monte Carlo Simulation;752
5.9.13.1;1 Introduction;752
5.9.13.2;2
Physical Models for Monte Carlo Simulation;752
5.9.13.3;3 Numerical results;754
5.9.13.4;4 Conclusions;757
5.9.13.5;5 Acknowledgments;757
5.9.13.6;References;757
5.9.14;Chapter 156. AN INVESTIGATION OF PARALLEL PROCESSING FOR MONTE CARLO SIMULATION;758
5.9.14.1;1. Introduction;758
5.9.14.2;2. Numerical Method;758
5.9.14.3;3. Hardware Architecture;759
5.9.14.4;4. Results and Discussions;760
5.9.14.5;5. Summary;761
5.9.14.6;Acknowledgments;761
5.9.14.7;References;761
5.9.15;Chapter 157. Nonlocality of Ionization Phenomena under Nonuniform Electric Fields : A Full-Band Monte Carlo Approach;762
5.9.15.1;1. INTRODUCTION;762
5.9.15.2;2. A FULL-BAND MONTE CARLO
SIMULATION;762
5.9.15.3;3. SIMULATIONS RESULTS;763
5.9.15.4;4. CONCLUSIONS;765
5.9.15.5;ACKNOWLEDGMENTS;765
5.9.15.6;REFERENCES;765
5.9.16;Chapter 158. Electronic Structures and Band Offsets of Hetero-Crystalline Superlattices;766
5.9.16.1;1. INTRODUCTION;766
5.9.16.2;2. NATURE OF
QUANTUM WELL;766
5.9.16.3;3.
BAND OFFSET;766
5.9.16.4;4. STABILITY OF WURZITE AND ZINCBLENDE;769
5.9.16.5;5. CONCLUSION;769
5.9.16.6;REFERENCES;769
5.9.17;Chapter 159. Structural metastability in thin films on (001) zinc blende substrate;770
5.9.17.1;1. INTRODUCTION;770
5.9.17.2;2. METHODS;770
5.9.17.3;3. RESULTS AND DISCUSSION;771
5.9.17.4;4. CONCLUSION;773
5.9.17.5;ACKNOWLEDGMENTS;773
5.9.17.6;REFERENCES;773
5.9.18;CHapter 160. Electronic Band Structure and Reflectivity of Strained Silicon;774
5.9.18.1;1. INTRODUCTION;774
5.9.18.2;2. FORMULATION;774
5.9.18.3;3. RESULTS AND DISCUSSION;775
5.9.18.4;REFERENCES;777
5.9.19;Chapter 161. Transport in Quantum Wires and Point Contacts: Numerical Study;778
5.9.19.1;1. INTRODUCTION;778
5.9.19.2;2. POINT CONTACTS;778
5.9.19.3;3. QUANTUM WIRES;780
5.9.19.4;Acknowledgments;783
5.9.19.5;REFERENCES;783
5.9.20;Chapter 162. CONDUCTANCE FLUCTUATIONS IN MESOSCOPIC QUANTUM WIRES AND COULOMB BLOCKADE IN ULTRA-SMALL TUNNEL JUNCTIONS;784
5.9.20.1;1 INTRODUCTION;784
5.9.20.2;2 CONDUCTANCE FLUCTUATIONS;784
5.9.20.3;3 COULOMB BLOCKADE IN ULTRASMALL
TUNNEL JUNCTIONS;786
5.9.20.4;4 CONCLUSIONS
AND DISCUSSIONS;787
5.9.20.5;REFERENCES;787
5.9.21;Chapter 163. A COMPUTER SYSTEM FOR ANALYZING THE QUANTUM EFFECTS IN SEMICONDUCTOR HETEROSTRUCTURE;788
5.9.21.1;1. Introduction;788
5.9.21.2;2. Analysis;788
5.9.21.3;3. Results and Conclusion;790
5.9.21.4;ACKNOWLEDGEMENTS;791
5.9.21.5;REFERENCES;791
5.9.22;Chapter 164. VPE Growth of Highly-Uniform HI-V Compound Semiconductor Epitaxial Film by Computer Application;792
5.9.22.1;1. INTRODUCTION;792
5.9.22.2;2. THEORY;792
5.9.22.3;3. RESULT AND DISCUSSION;794
5.9.22.4;4. CONCLUSIONS;795
5.9.22.5;REFERENCES;795
5.9.23;Chapter 165. Epitaxial Growth of III-V Compound Semiconductors by Metal Organic Chloride (MOC) Method;796
5.9.23.1;1. INTRODUCTION;796
5.9.23.2;2. THEORY;796
5.9.23.3;3. RESULTS AND DISCUSSION;797
5.9.23.4;4. CONCLUSIONS;799
5.9.23.5;REFERENCES;799
5.9.24;Chapter 166. Process simulation for the MOMBE (metalorganic molecular beam epitaxy) growth;800
5.9.24.1;I. INTRODUCTION;800
5.9.24.2;II. REACTION PATHS;800
5.9.24.3;III. MOMBE GROWTH KINETIC MODEL;801
5.9.24.4;IV. THEORETICAL CALCULATION;802
5.9.24.5;V. DISCUSSION;803
5.9.24.6;VI· SUMMARY;803
5.9.24.7;REFERENCES;803
5.9.25;Chapter 167. Monte Carlo simulation of step coverage by the sputtering method;804
5.9.25.1;1. INTRODUCTION;804
5.9.25.2;2. OUTLINE OF NUMERICAL
ANALYSIS;804
5.9.25.3;3. RESULTS AND DISCUSSION;805
5.9.25.4;REFERENCES;806
5.9.26;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
5.9.26.1;1. INTRODUCTION;808
5.9.26.2;2. ANALYSIS;809
5.9.26.3;3. EXPERIMENTAL;809
5.9.26.4;4. RESULTS AND DISCUSSION;809
5.9.26.5;5. CONCLUSIONS;811
5.9.27;Chapter 169. Photovoltaic performance of a-Si:H solar cells : a computer simulation study;812
5.9.27.1;1. INTRODUCTION;812
5.9.27.2;2. ANALYSIS;812
5.9.27.3;3. RESULTS AND DISCUSSION;813
5.9.27.4;ACKNOWLEDGEMENTS;815
5.9.27.5;REFERENCES;815
5.10;Symposium R: MECHANICAL BEHAVIORS OF
SOLIDS AND FLUIDS;816
5.10.1;Chapter 170. Data Acquisition, Analysis and Simulation of Micro—Indentations;818
5.10.1.1;INTRODUCTION;818
5.10.1.2;THE INSTRUMENT;818
5.10.1.3;THEORETICAL BACKGROUND;819
5.10.1.4;OBSERVATIONS, ANALYSIS, SIMULATION;820
5.10.1.5;CONCLUSIONS;821
5.10.1.6;REFERENCES;821
5.10.2;Chapter 171. High-pressure shock compression processing of Nickel-Aluminides;822
5.10.2.1;1. INTRODUCTION;822
5.10.2.2;2. EXPERIMENTAL PROCEDURE;822
5.10.2.3;3. EXPERIMENTAL RESULTS;824
5.10.2.4;4. SHOCK SYNTHESIS CRITERION;825
5.10.2.5;5. PROCESS MECHANISMS;827
5.10.2.6;REFERENCE;827
5.10.2.7;ACKNOWLEDGEMENTS;827
5.10.3;Chapter 172. Hybrid experimental-numerical analysis in fracture mechanics;828
5.10.3.1;1. INTRODUCTION;828
5.10.3.2;2. EXPERIMENTAL PROCEDURE;828
5.10.3.3;2. NUMERICAL ANALYSIS;829
5.10.3.4;3 . RESULTS;829
5.10.3.5;5. DISCUSSION;831
5.10.3.6;6. CONCLUSIONS;831
5.10.3.7;REFERENCES;831
5.10.4;Chapter 173. A Numerical Method of Assessing a Crack in Elastoplastic Material Inhomogeneity;834
5.10.4.1;Introduction;834
5.10.4.2;Method of Analysis;834
5.10.4.3;Data Smoothing;836
5.10.4.4;Results;836
5.10.4.5;Acknowledgment;837
5.10.4.6;References;837
5.10.5;Chapter 174. A large finite element analysis based on domain decomposition method on a massively parallel computer;838
5.10.5.1;1. INTRODUCTION;838
5.10.5.2;2. DOMAIN DECOMPOSITION METHOD
WITH CG ALGORITHM;839
5.10.5.3;3. IMPLEMENTATION;839
5.10.5.4;4. RESULTS AND DISCUSSIONS;840
5.10.5.5;5. CONCLUSIONS;841
5.10.5.6;REFERENCES;841
5.10.6;Chapter 175. Fracture assessment of functionally gradient material under thermal shock load;842
5.10.6.1;Introduction;842
5.10.6.2;Crack Assessment;842
5.10.6.3;Computational Reliability;842
5.10.6.4;Results;844
5.10.6.5;Concluding Remarks;845
5.10.6.6;References;845
5.10.7;Chapter 176. Numerical analysis of panel stiffness based on crystal anisotropy;846
5.10.7.1;1. INTRODUCTION;846
5.10.7.2;2. STRESS AND STRAIN EQUATION;846
5.10.7.3;3. APPLICATION TO PANEL STIFFNESS
ANALYSIS;847
5.10.7.4;4. CONCLUSION;849
5.10.7.5;REFERENCES;849
5.10.8;Chapter 177. NUMERICAL ANALYSIS OF TRANSPORT PHENOMENA IN A TUNNEL FURNACE;850
5.10.8.1;1. INTRODUCTION;850
5.10.8.2;2. NUMERICAL MODEL;850
5.10.8.3;3· RESULTS AND DISCUSSION;851
5.10.8.4;4. CONCLUSIONS;853
5.10.8.5;NOTATION;853
5.10.8.6;REFERENCES;853
5.10.9;Chapter 178. NUMERICAL ANALYSIS ON TEMPERATURE AND FLOW FIELD IN THE LARGE SCALE ATRIUM;854
5.10.9.1;1 INTRODUCTION;854
5.10.9.2;2 OUTLINE OF THE THERMAL
ENVIRONMENT ANALYSIS SYSTEM;854
5.10.9.3;3 COMPUTATION OF THE SOLAR
RADIATION ABSORBED;854
5.10.9.4;4 COMPUTATION OF THE RADIATIVE
HEAT TRANSFER;854
5.10.9.5;5 COMPUTATION OF TEMPERATURE
AND FLOW DISTRIBUTION;855
5.10.9.6;6 OUTLINE OF THE TEST ATRIUM AND
ITEMS OF EXPERIMENT;856
5.10.9.7;7 EXPERIMENTS AND CALCULATION
CONDITIONS;856
5.10.9.8;8 RESULTS OF BOTH EXPERIMENTS
AND ANALYSIS;856
5.10.9.9;9 COMPARISON BETWEEN EXPERIMENTS
AND ANALYSIS;857
5.10.9.10;10 CONCLUSION;857
5.10.9.11;ACKNOWLEGEMENTS;857
5.10.9.12;REFERENCES;857
5.11;Symposium S: PROCESS SIMULATION FOR
ENGINEERING MATERIALS;858
5.11.1;Chapter 179. Numerical modelling of electromagnetic processing;860
5.11.1.1;1. INTRODUCTION;860
5.11.1.2;2. NUMERICAL METHODS AND
RELATED PROBLEMS;860
5.11.1.3;3. THE PARTICULAR PROBLEM OF FREE BOUNDARY SHAPE
DETERMINATION;861
5.11.1.4;4. COUPLING OF THE
DIFFERENT METHODS;862
5.11.1.5;5. EXAMPLES OF ELECTROMAGNETIC PROCESS
SIMULATION;862
5.11.1.6;6. CONCLUSION;863
5.11.1.7;REFERENCES;863
5.11.2;Chapter 180. Some aspects of magnetohydrodynamics in the processing of liquid metals;864
5.11.2.1;1. INTRODUCTION;864
5.11.2.2;2.
LECTROMAGNETIC CASTING;864
5.11.2.3;3. ELECTROMAGNETIC STRIP CASTING;867
5.11.2.4;4. ELECTROMAGNETIC FLOW CONTROL;867
5.11.2.5;CONCLUDING REMARKS;868
5.11.2.6;ACKNOWLEDGMENT;868
5.11.2.7;REFERENCES;869
5.11.3;Chapter 181. EFFECT OF A LEVEL DC MAGNETIC FIELD ON THE LIQUID METAL FLOW IN THE CONTINUOS CASTING MOLD;870
5.11.3.1;1.
INTRODUCTION;870
5.11.3.2;2.
EXPERIMENT;870
5.11.3.3;3.
NUMERICAL ANALYSIS;872
5.11.3.4;4.
CONCLUSIONS;873
5.11.3.5;REFERENCES;873
5.11.4;Chapter 182. Simulation of fluid flow in a gas-injected system of steelmaking process;874
5.11.4.1;1. INTRODUCTION;874
5.11.4.2;2.
MODELING OF FLOW SYSTEM;874
5.11.4.3;3. RESULTS;876
5.11.4.4;4. Conclusions;878
5.11.4.5;NOMENCLATURE;878
5.11.4.6;REFERENCES;878
5.11.5;Chapter 183. Inverse modelling for the continuous casting process - notion and utilization;880
5.11.5.1;1. INTRODUCTION;880
5.11.5.2;2. OPTIONS OF INVERSE MODELLING;881
5.11.5.3;3 . HEURISTIC INVERSION BY HIERARCHICAL
MODELLING;882
5.11.5.4;4. SOME ASPECTS OF FEASIBILITY;885
5.11.5.5;REFERENCES;885
5.11.6;Chapter 184. Solute Distribution in the Liquid Phase with Dendritic Solidification;886
5.11.6.1;1 Introduction;886
5.11.6.2;2 Models;886
5.11.6.3;3 Results and Discussion;888
5.11.6.4;4 Conclusion;889
5.11.7;Chapter 185. Mathematical analyses of microsegregation and secondary precipitation during solification of steels.;890
5.11.7.1;1. INTRODUCTION;890
5.11.7.2;2. MATHEMATICAL ANALYSIS OF MICROSEGREGATION DURING
SOLIDIFICATION;890
5.11.7.3;3. MATHEMATICAL ANALYSIS OF CHEMICAL COMPOSITIONS CHANGE
OF NONMETALLIC INCLUSIONS;891
5.11.7.4;4. COMBINED METHOD OF FDM FOR SOLUTE DIFFUSION AND EQUILIBRIUM SIMULATION IN EACH
SEGMENT;894
5.11.7.5;5. CONCLUSIONS;895
5.11.7.6;REFERENCE;895
5.11.8;Chapter 186. Simulation of Weld Metal Microstructure and Properties;896
5.11.8.1;1. INTRODUCTION;896
5.11.8.2;2. AUSTENITE GRAINS;896
5.11.8.3;3. PRIMARY MICROSTRUCTURE;897
5.11.8.4;4. ALLOTRIOMORPHIC FERRITE;897
5.11.8.5;5· WIDMANSTÄTTEN FERRITE;898
5.11.8.6;6. ACICULAR FERRITE;899
5.11.8.7;7. MECHANICAL PROPERTIES;900
5.11.8.8;8. EXAMPLE CALCULATIONS;901
5.11.8.9;9. CONCLUSIONS;901
5.11.8.10;10. REFERENCES;901
5.11.9;Chapter 187. HEAT TRANSFER ANALYSIS OF AMORPHOUS ALLOY RIBBON FORMATION IN SINGLE ROLL CASTING METHOD.;902
5.11.9.1;ABSTRACT;902
5.11.9.2;1. INTRODUCTION;902
5.11.9.3;2.
EXPERIMENTAL PROCEDURE;902
5.11.9.4;3. CALCULATION OF HEAT TRANSFER
COEFFICIENT;903
5.11.9.5;4.DISCUSSION;905
5.11.9.6;5. CONCLUSIONS;905
5.11.9.7;REFERENCES;905
5.11.10;Chapter 188. Origin of periodic temperature fluctuations in CZ silicon melt;906
5.11.10.1;1. INTRODUCTION;906
5.11.10.2;2. EXPERIMENT;906
5.11.10.3;3. RESULT;907
5.11.10.4;4. SPECTRAL ANALYSIS;907
5.11.10.5;5. NUMERICAL SIMULATION;908
5.11.10.6;6. DISCUSSION;908
5.11.10.7;7. SUMMARY;909
5.11.10.8;REFERENCE;909
5.11.11;Chapter 189. ANALYSIS OF POLYMER FLOW IN CYLINDER OF INJECTION MOLDING MACHINE;910
5.11.11.1;1. INTRODUCTION;910
5.11.11.2;2. MODELING OF PLASTICATING PROCESS;910
5.11.11.3;3. NUMERICAL EXAMPLES;912
5.11.11.4;4. CONCLUSIONS;913
5.11.11.5;REFERENCES;913
5.11.12;Chapter 190. Microscopic modelling of non-uniform shrinkage in sintering by FEM;914
5.11.12.1;1. INTRODUCTION;914
5.11.12.2;2. MICROSCOPIC MODELLING;914
5.11.12.3;3. COMPUTATIONAL CONDITIONS;915
5.11.12.4;4. CALCULATED RESULTS;917
5.11.12.5;5. CONCLUSIONS;917
5.11.12.6;REFERENCES;917
5.11.13;Chapter 191. Process Simulation and Exergy Analysis for Ironmaking Systems;918
5.11.13.1;1. INTRODUCTION;918
5.11.13.2;2. HEAT EXCHANGE BETWEEN PARTICLES AND GAS STREAM
IN A PACKED BED;918
5.11.13.3;3. BEHAVIOR OF FINE POWDERS IN
PACKED BEDS;919
5.11.13.4;4. EXERGY ANALYSIS OF IRONMAKING
SYSTEMS;921
5.11.13.5;5. CONCLUDING REMARKS;922
5.11.13.6;Nomenclature;922
5.11.13.7;References;922
5.11.14;Chapter 192. Structural analysis of iron ore sinter with computerized tomographic scanner and evaluation of sintering state;924
5.11.14.1;1. INTRODUCTION;924
5.11.14.2;2. ANALYSIS OF SINTER CAKE BY
COMPUTERIZED TOMOGRAPHY;924
5.11.14.3;3. CONSIDERATION ON THE APPROPRIATE SINTER CAKE STRUCTURE FOR IMPROVEMENTS OF BOTH PRODUCTIVITY AND
PRODUCT YIELD;926
5.11.14.4;4. CONCLUSIONS;927
5.11.14.5;REFERENCES;927
5.11.15;Chapter 193. Numerical analysis of flow and reaction in the raceway region of blast furnace;928
5.11.15.1;1.INTRODUCTION;928
5.11.15.2;2.CALCULATION SYSTEM;928
5.11.15.3;3. GAS FLOW IN RACEWAY;928
5.11.15.4;4. POWDER FLOW IN RACEWAY;930
5.11.15.5;5. TWO-DIMENSIONAL ANALYSIS OF GAS-COKE
COMBUSTION REACTIONS;930
5.11.15.6;NOMENCLATURE;931
5.11.16;Chapter 194. MICROHARDNESS ANISOTROPY OF SINGLE - CRYSTAL YAG, Y3 A I 501 2;932
5.11.16.1;1. INTRODUCTION;932
5.11.16.2;2. EXPERIMENTAL PROCEDURES;933
5.11.16.3;3. RESULTS AND DISCUSSION;933
5.11.16.4;4. SUMMARY;935
5.11.16.5;5. ACKNOWLEDGMENT;935
5.11.16.6;REFERENCES;935
5.11.17;Chapter 195. Thermal stress analyses of bulk single crystals during Czochralski growth (Anisotropie effects in various single crystals);936
5.11.17.1;1. INTRODUCTION;936
5.11.17.2;2. METHOD OF ANALYSIS;936
5.11.17.3;3· RESULTS AND DISCUSSION;937
5.11.17.4;4.CONCLUDING REMARKS;939
5.11.17.5;REFERENCES;939
5.11.18;Chapter 196. COMPUTER SIMULATION OF GRAIN GROWTH IN THREE DIMENSIONS;940
5.11.18.1;1. INTRODUCTION;940
5.11.18.2;2. SIMULATION METHOD;940
5.11.18.3;3. RESULTS AND DISCUSSION;941
5.11.18.4;4. SUMMARY;943
5.11.18.5;REFERENCES;943
5.11.19;Chapter 197. Real Time Simulation on Magnetic Domain Formation on Magneto-Optical Disk;944
5.11.19.1;1.
Introduction;944
5.11.19.2;2.
Simulation method;944
5.11.19.3;3.
Results and discussions;945
5.11.19.4;REFERENCES;946
5.11.20;Chapter 198. Finite element modelling of nonuniform shrinkage in sintering of ceramic powder compact;948
5.11.20.1;1. INTRODUCTION;948
5.11.20.2;2. METHOD OF SIMULATION;948
5.11.20.3;3. NET SHAPE FORMING;951
5.11.20.4;4. CONCLUSIONS;951
5.11.20.5;REFERENCES;951
5.11.21;Chapter 199. Theoretical study of organic magnetisms : Nitronyl nitroxide and related species;952
5.11.21.1;1. Introduction;952
5.11.21.2;2. Theoretical examinations of
possible model systems;952
5.11.21.3;3. Possibilities of new organic
magnets;953
5.11.21.4;Acknowledgement;955
5.11.21.5;References;955
6;AUTHOR INDEX;956
7;SUBJECT INDEX;966