Chemical Product Formulation Design and Optimization. Methods, Techniques, and Case Studies

227 Pages·2023·6.183 MB·English

by  Ali Elkamel, Hesham Alhumade, Navid Omidbakhsh, Keyvan Nowruzi, Thomas Duever

ChemicalProductFormulationDesignandOptimization

Chemical Product Formulation Design and
Optimization
Methods, Techniques, and Case Studies
Ali Elkamel
Hesham Alhumade
Navid Omidbakhsh
Keyvan Nowruzi
Thomas Duever
Authors AllbookspublishedbyWILEY-VCHarecarefully
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CoverImage:Shutterstock
PrintISBN:978-3-527-33264-9
ePDFISBN:978-3-527-68963-7
ePubISBN:978-3-527-68964-4
oBookISBN:978-3-527-68962-0
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v
Contents
Preface ix
AbouttheAuthors xi
1 Introduction 1
1.1 ChemicalProductEngineering 1
1.2 ChemicalProductDesign 2
1.3 ProductDesignandComputer-AidedProductDesign 4
References 6
2 SomeTypicalApplicationsofChemicalProductDesignand
IntellectualProperty 7
2.1 NaturalFiberPlasticComposites 7
2.2 WheatStrawPolypropyleneComposites 10
2.3 ModelingNaturalFiberPolymerComposites 12
2.4 GrapheneComposites 14
2.5 CorrosionProtectionUsingPolymerComposites 15
2.6 IntellectualProperty 17
References 19
3 MathematicalPrinciplesforChemicalProductDesign 23
3.1 FactorialandFractionalFactorialDesign 23
3.2 ResponseSurfaceMethodsandDesigns 25
3.3 D-OptimalDesigns 26
3.4 BayesianDesignofFractionalFactorialExperiments 27
3.5 RegressionAnalysis 27
3.6 ArtificialNeuralNetworks 28
3.7 MixtureDesignofExperiments 31
3.8 MultiwayPrincipalComponentAnalysis 35
3.8.1 Model-basedPrincipalComponentAnalysis(MB-PCA) 37
3.8.2 MPLSAnalysisUsingNIPALS 38
References 39
4 DisinfectantFormulationDesign 41
4.1 Introduction 41
4.2 DisinfectantsCharacteristics 42
vi Contents
4.2.1 AntimicrobialTests 42
4.2.2 StabilityTests 43
4.2.3 CorrosionTests 43
4.3 ToxicityofDisinfectants 44
4.3.1 Harmful(Xn) 45
4.3.2 SevereEyeDamage,Xi(R41) 45
4.3.3 EyeIrritant,Xi(R36) 46
4.3.4 SkinIrritant,Xi(R38) 46
4.3.5 RespiratoryIrritant,Xi(R37) 47
4.4 ExperimentalDesignforAntimicrobialActivity 47
4.4.1 PriorKnowledge 48
4.4.2 HistoricalDataAugmentation 49
4.4.3 LinearLeastSquaresRegressionAnalysis 49
4.4.4 ArtificialNeuralNetworks 51
4.5 ExperimentalDesignforStabilityofHydrogenPeroxide 54
4.5.1 HistoricalDataAnalysis 54
4.5.2 HistoricalDataAugmentationUsingBayesianD-optimality
Approach 55
4.6 ExperimentalDesignforCorrosion 61
4.6.1 PreliminaryExperimentalDesign 62
4.6.2 ResponseSurfaceMethodology 63
4.6.3 ArtificialNeuralNetworks 64
4.7 FinalFormulationOptimization 66
4.7.1 Optimization 67
4.7.2 OptimizedFormulationVerification 69
4.7.3 ComparingtheOptimizedFormulationstoanAvailableProduct 70
4.8 Conclusion 70
References 71
5 StreptomycesLividans66fordevelopingaMinimalDefined
MediumforRecombinantHumanInterleukin-3 73
5.1 Introduction 73
5.2 MaterialsandMethods 74
5.2.1 MicroorganismandMedium 74
5.2.2 AnalyticalMethods 74
5.2.3 ExperimentalDesignandDataAnalysis 76
5.3 ResultsandDiscussion 78
5.3.1 StarvationTrails 78
5.3.2 ScreeningMixtureExperiments 80
5.3.3 DefinedMediumOptimizationbyMixtureDesignMethod 82
5.4 Conclusion 87
References 87
6 MultivariateModelingofaChemicalTonerManufacturing
Process 91
6.1 Introduction 91
6.1.1 ProcessandDataDescription 92
6.1.2 ModelCross-Validation 93
Contents vii
6.2 ResultsandDiscussion 97
6.3 Conclusion 101
References 102
7 WheatStrawFiberSizeEffectsontheMechanicalProperties
ofPolypropyleneComposites 105
7.1 Introduction 105
7.2 MaterialsandMethods 108
7.2.1 Materials 108
7.2.2 FiberPreparationandSizeMeasurement 108
7.2.3 FiberThermalandChemicalAnalysis 109
7.2.4 CompositeSamplePreparationandPropertiesMeasurement 109
7.3 ResultsandDiscussions 110
7.3.1 FiberFractionationandSizeMeasurement 110
7.3.2 FiberThermalandChemicalAnalysis 113
7.3.3 FiberSizeReductionDuringCompoundingProcess 114
7.3.4 CompositeFlexuralProperties 117
7.3.5 CompositeImpactProperties 118
7.3.6 Composite-SpecificProperties 120
7.4 Conclusion 122
References 122
8 FrameworkforProductDesignofWheatStrawPolypropylene
Composite 125
8.1 Introduction 125
8.2 ProductDesignFrameworkforWS-PPComposite 128
8.3 ResponseSurfaceModels 130
8.3.1 TheDesignofMixtureExperiment 131
8.3.2 MaterialsandMethods 133
8.3.3 ResultsandDiscussion 134
8.3.3.1 FlexuralModulus 134
8.3.3.2 IzodImpactStrength 136
8.3.3.3 OtherProperties 137
8.4 CaseStudy 138
8.5 Conclusion 144
References 145
9 ProductDesignforGasolineBlendstoControlEnvironmental
ImpactUsingNovelSustainabilityIndices:ACaseStudy 147
9.1 Introduction 147
9.2 Methodology 148
9.2.1 TheImpactsofGasolineBlendsonOctaneNumber(ON) 148
9.2.2 TheImpactsofBlendingEthanolandGasolineonMileage 149
9.2.3 TheEffectsofEthanol,Methanol,andIsooctaneontheOctaneNumber
ofGasolineBlends 150
9.2.4 TheImpactsofE5,M5,andI5onHeatValue,Mileage,
andPrice 150
viii Contents
9.2.5 ImpactsofE5,M5,andI5onEnvironmentinPotentialEnvironmental
Impacts(PEIs) 152
9.2.6 TheImpactsofE5,M5,andI5onSafetyRisk 154
9.2.7 SelectingtheBestBlendThroughtheAnalyticHierarchy
Process(AHP) 155
9.3 Results 158
9.4 Conclusion 160
References 161
10 CorrosionProtectionofCopperUsing
Polyetherimide/GrapheneCompositeCoatings 163
10.1 Introduction 163
10.2 Experimental 164
10.2.1 Material 164
10.2.2 CompositePreparation,Coating,andCuring 165
10.2.3 MorphologyCharacterization 165
10.2.4 Adhesion 165
10.2.5 ElectrochemicalMeasurement 166
10.3 ResultsandDiscussion 167
10.3.1 Morphology 167
10.3.2 Adhesion 170
10.3.3 PotentiodynamicMeasurements 170
10.3.4 Impedance 174
10.4 Conclusion 177
References 177
11 OptimizationofMechanicalPropertiesofPolypropylene
MontmorilloniteNanocomposites 181
11.1 Introduction 181
11.2 Methodology 183
11.3 MathematicalModels 183
11.4 OptimizationMechanism 183
11.5 ResultsandDiscussion 185
11.5.1 MinimizingtheCostofPP-OMMT 185
11.5.2 MinimizingtheVarianceBetweenDesiredProperties 187
11.6 Conclusion 192
References 193
12 ProductSelectionandBusinessPortfolioforLong-Range
FinancialStability:CaseStudyfromthePetrochemical
Industry 195
12.1 Introduction 195
12.2 ManufacturingStrategyandProductSelectionTools 196
12.3 ModelDevelopment 199
12.4 IllustrativeCaseStudy 201
12.5 Conclusion 205
References 205
Index 207