Computer Applications in the Polymer Laboratory

Title Page......Page 1
Half Title Page......Page 3
Copyright......Page 4
ACS Symposium Series......Page 5
FOREWORD......Page 6
PdftkEmptyString......Page 0
PREFACE......Page 7
1 Laboratory Automation: A New Perspective......Page 9
Instrument Automation......Page 10
Task Automation......Page 11
Recommendations for Further Reading......Page 12
LIMS Functions......Page 13
LIMS in different laboratory environments......Page 14
The Economics of LIMS......Page 16
Assessing the value of LIMS......Page 17
Cost Analysis......Page 19
Application of financial analysis methods......Page 20
Conclusion......Page 21
Literature Cited......Page 23
3 Applications of Computer Data Base Management in Polymer and Coatings Research......Page 24
Administrative Applications......Page 25
Information Retrieval Applications......Page 26
Laboratory......Page 27
Notes......Page 29
4 Advances in Scientific Software Packages......Page 30
Data Management......Page 31
Easy to Use......Page 32
Applications of Scientific Software......Page 36
Literature Cited......Page 37
5 Computer-Assisted Polymer Design......Page 38
MOLECULAR MODELING TOOLS......Page 39
POLYMER MODEL BUILDING......Page 41
MODELING AT THE BENCH......Page 43
CURRENT USES OF MODELING......Page 44
Literature Cited......Page 45
6 Silicone Acrylate Copolymers: Designed Experiment Success......Page 46
Results and Discussion......Page 47
Literature Cited......Page 64
7 Analysis and Optimization of Constrained Mixture-Design Formulations......Page 65
Boundary Region Determination on Tricoordinate Contour Plots......Page 66
Single Response Mixture Optimization......Page 68
Multiresponse Mixture Optimization......Page 73
Literature Cited......Page 80
8 Advantages of Interfacing a Viscoelastic Device with a High-Speed and -Capacity Computer and an Advanced Statistical-Graphics Software Package......Page 81
EXPERIMENTAL......Page 82
A. ESTIMATES OF EXPERIMENTAL ERROR......Page 83
C. SMOOTHING FUNCTIONS......Page 86
DISCUSSION......Page 89
Literature Cited......Page 93
9 Analysis of Isochronal Mechanical Relaxation Scans......Page 94
Rationale......Page 95
Phenomenological description......Page 96
Parameter determination......Page 97
Results and discussion......Page 105
Acknowledgment......Page 107
Literature Cited......Page 109
Fluid Compositions......Page 110
Laboratory Instruments and Computers......Page 111
Computer Control and Data Acquisition During Experiments......Page 113
Data Analysis Methods......Page 114
Example Experiment......Page 115
Conclusions......Page 116
Literature Cited......Page 118
11 Automated Rheology Laboratory Part II......Page 119
Approach......Page 120
Computer System......Page 121
Application Programs......Page 123
Conclusions......Page 126
System Configuration......Page 128
Data Analysis Program......Page 129
Outlier Identification......Page 130
Conclusions......Page 131
Literature Cited......Page 134
13 Software for Data Collection and Analysis from a Size-Exclusion Liquid Chromatograph......Page 135
Software Overview......Page 136
Data Handling Functions......Page 139
Data Reduction Functions......Page 140
Future Directions......Page 142
Literature Cited......Page 144
14 An Automated Apparatus for X-ray Pole Figure Studies of Polymers......Page 145
Hardware......Page 146
Software Overview......Page 147
Data Handling......Page 148
Data Collection Tasks......Page 151
Data Display Functions......Page 155
Extensions to other Computers......Page 156
Literature Cited......Page 158
15 Computers and the Optical Microscope......Page 160
BACKGROUND......Page 161
DEFINING THE REQUIREMENT FOR A COMPUTERIZED OPTICAL MICROSCOPE......Page 163
ACKNOWLEDGMENTS......Page 169
LITERATURE CITED......Page 172
16 Modeling and Simulation Activities in a Large Research and Development Laboratory for Coatings......Page 174
Examples of Modeling and Simulation Activities......Page 175
Advantages......Page 179
Disadvantages......Page 180
Acknowledgments......Page 181
Literature Cited......Page 182
17 Flexible Control of Laboratory Polymer Reactors by Using Table-Driven Software......Page 183
Software Architecture......Page 184
Reaction Control Language......Page 186
Implementation......Page 188
Literature Cited......Page 190
Kinetic Model......Page 191
Linearized Reactor Model......Page 193
Cost Optimization......Page 194
Decoupling......Page 195
Effect of Pole Placement......Page 197
Discussion......Page 202
Literature Cited......Page 205
19 Initiation Reactions and the Modeling of Polymerization Kinetics......Page 206
Literature Review......Page 207
Model Development......Page 208
Analysis of the data......Page 214
Summary and Conclusions......Page 221
Literature Cited......Page 222
20 Mathematical Modeling of Emulsion Polymerization Reactors A Population Balance Approach and Its Applications......Page 223
Emulsion Polymerization Models......Page 224
Model Development......Page 226
Model Applications......Page 228
Model Extensions......Page 230
Nomenclature......Page 236
Emulsifier Balance......Page 237
Basic Idea......Page 238
Total Property Balance Equation......Page 240
Rate of Change of Polymer Volume......Page 241
Literature Cited......Page 242
21 Kinetics Analysis of Consecutive Reactions Using Nelder-Mead Simplex Optimization......Page 245
Experimental......Page 247
Results and Discussion......Page 248
Conclusions......Page 257
Literature Cited......Page 259
22 Development and Application of Network Structure Models to Optimization of Bake Conditions for Thermoset Coatings......Page 260
Model Development and Validation......Page 261
Cure in Assembly Ovens: Heat Transfer......Page 269
Oven Optimization......Page 272
Literature Cited......Page 278
23 A Kinetic Study of an Anhydride-Cured Epoxy Polymerization......Page 279
Curing Reactions......Page 280
Kinetic Reaction Modeling......Page 281
Experimental Design......Page 284
Results......Page 285
Discussion......Page 289
Literature Cited......Page 291
24 Investigation of the Self-Condensation of 2,4-Dimethylol-o-cresol by 1H-NMR Spectroscopy and Computer Simulation......Page 292
Experimental......Page 294
Results and Discussion......Page 296
Literature Cited......Page 314
Author Index......Page 316
A......Page 317
C......Page 318
D......Page 319
H......Page 320
M......Page 321
P......Page 322
S......Page 323
V......Page 324
X......Page 325