Tools for Chemical Product Design

Transcription

1 Computer Aided Chemical Engineering, 39 Tools for Chemical Product Design From Consumer Products to Biomedicine Edited by Mariano Martin Universidad de Salamanca, Salamanca, Spain Mario R. Eden Auburn University, Auburn, Alabama, United States Nishanth G. Chemmangattuvalappil The University of Nottingham Malaysia Campus, Semenyih, Selangor, Malaysia ELSEVIER AMSTERDAM BOSTON HEIDELBERG LONDON NEW YORK OXFORD PARIS SAN DIEGO SAN FRANCISCO SINGAPORE SYDNEY TOKYO

2 List of Contributors xvii Section I Basic Concepts and General Tools 1. Mathematical Principles of Chemical Product Design and Strategies 3 L.Y. Ng, N.G. Chemmangattuvalappil, V.A. Dev, M.R. Eden 1. Introduction 3 2. Chemical Product Design Strategies Initial Efforts Design of Experiment and Mixture Design of Experiments Computer-Aided Molecular Design Molecular Signature Descriptors Enumeration Approach Mathematical Programming Approaches Metaheuristic Approaches Decomposition-Based Approaches Multiobjective Chemical Product Design Chemical Product Design Under Property Prediction Uncertainty Conclusions and Future Directions 36 References Integrated Consumer Preferences and Price/ Demand Driven Product Design: Stage-Gate M. Bagajewicz An Alternative to Procedures Introduction Product Design Integrated Model Consumer Satisfaction Score Consumer Preference Model 52 and Distribution Costs Manufacturing 6. Price Demand Consumer Model 53 v

3 7. Profit Model and Optimization Competitive Markets Conclusions 58 References VPPD-Lab: The Chemical Product Simulator Kalakul, S. Cignitti, L. Zhang, R. Gani 1. Introduction Systematic Framework for Chemical Product Design Modeling Module Product Design Module Product Analysis New Product Template VPPD-Lab Software Implementation VPPD-Lab Application Examples Stability Check of Solvent Mixtures Design of a Lubricant Blend Design of a Jet Fuel Blend Design of an Insect Repellent Lotion Conclusion 91 References Development of a Multiscale Strategy and Application to Chemical Vapor Deposition 95 L.E.K. Achenie, Y. Sharifi, D.G. Lee 1. Introduction Background Multiscale Modeling Global Optimization of the Substrate Geometry in Zinc Sulfide Deposition Multipoints Arbitrary Shape Design Model Genetic Algorithms Multiobjective Optimization Multiobjective Genetic Algorithms Implementation of a Genetic Algorithm in Shape Design Results and Discussion Summary Chemical Vapor Deposition Modeling Using Agent-Based Simulation Modeling Agent-Based Modeling in NetLogo Results and Discussions Summary Conclusions (Overall) 120 References 120

4 vii 5. Molecular Property Clustering Techniques 125 F. Eljack 1. Introduction 1.1. Molecular Design 1.2. Property Prediction and Group Contribution Methods 2. Property Integration 2.1. Property Integration for Process Design 2.2. Property Clusters and Group Contribution Methods 3. Visual Molecular Clustering Design Approach 3.1. Conservation Rules for Molecular Property Clusters 3.2. Graphical Representation of the Molecular Design Problem 3.3. Example: Solvent Design 4. Algebraic Property Clustering Technique for Molecular Design 4.1. Problem Statement 4.2. Algebraic Property Clustering Method 4.3. Proof of Concept: Algebraic Property Clustering Method 5. Conclusions References Section II Molecular Design 6. Computer-Aided Molecular Design and Property Prediction 153 R. Gani, L. Zhang, S. Kalakul, S. Cignitti 1. Introduction Molecular Design: Problem Formulation Structural Constraints Property Constraints Process Model and Other Constraints Molecular Design: Solution Methods Heuristic or Rule-Based Techniques Mathematical Programming Techniques Hybrid Techniques Computer Aided Product Design: Framework 170 1: Problem Definition Step 4.2. Step 2: Computer-Aided Molecular Design Constraint Selection Step 3: Computer-Aided Molecular Design Formulation Step 4: Solution Strategy 173

5 viii 5. Case Studies Refrigerant Design Surfactant Design as Emulsifier for Emulsified Ultraviolet Sunscreen Other Application Examples Future Challenges and Concluding Remarks 186 Appendices 186 Appendix A: List of Marrero and Gani (2001) First-Order Groups 186 Appendix B: Refrigerant Design Computer-Aided Molecular Design Formulation 188 References The Incorporation of Safety and Health Aspects as Design Criteria in a Novel Chemical Product Design Framework 197 J.Y. Ten, M.H. Hassim, D.K.S. Ng, N.G. Chemmangattuvalappil 1. Introduction Computer-Aided Molecular Design Integration of Inherent Safety and Health in a Computer-Aided Molecular Design Framework Problem Formulation Inherent Safety and Occupational Health Indexes Selection Model Development Molecular Design Multiple-Objective Optimization Case Study: Solvent Design for Gas Sweetening Process Case Study: Problem Formulation Case Study: Fuzzy Optimization Conclusions 216 References Molecular Design in the Pharmaceutical Industries 221 K. Boone, F. Abedin, M.R. Anwar, K.V. Camarda 1. Introduction General Concepts in Pharmaceutical Product Design Design and Development of the Active Pharmaceutical Ingredient Overview Ligand Screening Structure-Based Drug Design Receptor-Based Approaches Ligand-Based Approaches 226

6 4. Pharmaceutical Formulation Design Overview CAMD Approaches to Formulation Design Formulation Design to Minimize the Aggregation of Protein Drugs Conclusions 234 References Ionic Liquid Product Design 239 A.T. Karunanithi, R. Farahipour 1. Introduction Ionic Liquids Computer-Aided Molecular Design Computer-Aided Ionic Liquid Design CAMD Formulation of the Ionic Liquid Design Problem Generation of Feasible Ionic Liquid Structures Ionic Liquid Property Prediction Thermodynamic Modeling of Ionic Liquids for CAILD A New Group Contribution Approach for the Prediction of Activity Coefficients in Systems Involving Ionic Liquids Computer-Aided Ionic Liquid Design Solution Case Study 1: Design of Ionic Liquids for Polymer Dissolution Computer-Aided Ionic Liquid Design Problem Formulation and Solution Results Case Study 2: Ionic Liquid Design for Heat Transfer Applications Thermal Conductivity Melting Point Computer-Aided Ionic Liquid Design Problem Formulation and Solution Results and Analysis Summary and Conclusions 263 References Integrated Multiobjective Molecular and Process Design: Operational and Computational Frontiers 269 A.I. Papadopoulos, P. Linke, P. Seferlis 1. Introduction Decomposition-Based Approach for the Integrated Molecular and Process Design Approach Overview Computer-Aided Molecular Design and Multiobjective Formulation Classification Using Data Mining Process Design 281

7 3. Integration of Molecular and Process Design With Process Operability Decisions Motivation Proposed Framework Application to Organic Rankine Cycles Utilization of Advanced Grid and Cloud Computing Resources Motivation Existing Infrastructures and Challenges in the Deployment of Computer-Aided Process Engineering Tools Proposed Software-as-a-Service Architecture Workflows for Integrated Molecular and Process Design Implementation of Workflows Conclusions 306 References 307 The Signature Molecular Descriptor in Molecular Design: Past and Current Applications 315 D.P. Visco, jr., J.J. Chen 1. Molecular Descriptors Introduction to Signature Molecular Descriptor Advantages of Signature Advantages of Signature: Complete Documentation of Atomic Topography Advantages of Signature: Canonical Representation of Molecule Advantages of Signature: Tunable Specificity/Degeneracy Advantages of Signature: Efficiently Combine Atomic Signatures to Form New Structures Applications of Signature Applications of Signature: QSARs Applications of Signature: QSAR/QSPR and Molecular Design Applications of Signature: QSAR/QSPR, Molecular Validation 323 Design, and Experimental 4.4. Applications of Signature: QSAR/QSPR 4.5. Applications of Signature: Inclusion in Biological and Classification 323 Software Applications of Signature: Industrial Bioreaction Pathway Design Applications of Signature: Signature as a 3D Molecular Descriptor 325

8 5. Computer-Aided Molecular Design: Signature Case Studies CAMD: Signature Case Study: Virtual High Throughput Screening CAMD: Signature Case Study: Reactant, Product, and Reaction Pathway Design CAMD: Signature Case Study: Ideal Structure Similarity Searching Conclusion 338 Section III References 338 Customer Products 12. Integrated Process and Product Design Optimization 347 F.P. Bernardo 1. Introduction Conceptual Model Decomposition of the Property Function for Product Operational Properties Basic Formulation of Product Design Problems Optimization Formulations for Product/Process Design Two-Stage Approach to Invert the Property Function Integrated Product/Process Design Computational Implementation Examples Perfumes A Cosmetic Emulsion Formulation of a Pharmaceutical Ointment Conclusions 370 References Tools for Formulated Product Design 373 M. Martin, A. Martinez 1. Introduction: Formulated Products and Raw Materials Mathematical Formulations Pooling Problem Chemical Process Design Cases of Study Formulated Product Design: Laundry Detergents Formulated Raw Materials: Algae Design Conclusions 390 References 390

9 xii 14. Simulation-Based Food Process Design 393 T.E. Moxon, S. Bakalis 1. Introduction Stomach Gastric Emptying Rate Gastric Secretions Gastric Breakup Small Intestine Mass Transfer Phenomena Conclusion 411 References A Structured Approach for Product-Driven Process Synthesis in Foods Manufacture 417 C. Almeida-Rivera, P. Bongers, E. Zondervan 1. Introduction Process Synthesis in the Food Industry A Product-Driven Process Synthesis Approach Generalities Structure of the Methodology Case Study: Synthesis of Ice Cream by Cold Extrusion Framing Level Consumer Wants and Product Function Input-Output Level Task Network Equipment Selection and Design Conclusions 438 References 439 of Product and 16. Managing Risk in the Design Closed-Loop Supply Chain Structure 443 L.J. Zebalhs, C.A. Mendez 1. Introduction Literature Review Problem Description Problem Formulation Example Results Sensitivity Analysis Study Conclusions 461 Appendix A 461 Appendix B 465 Acknowledgments 473 References 473

10 xiii 17. Optimization of Blending-Based Products 475 N.A. Yunus, Z.A. Manan 1. Introduction Designing Liquid Blended Products Solution Approach: Optimization A Case Study: Gasoline Blends Problem Definition Problem Formulation Solution Strategy Results and Discussion Conclusions 485 References Decomposition-Based Optimization of Tailor-Made Green Diesel Blends 487 L. Y. Phoon, H. Hashim, R. Mat, A.A. Mustaffa 1. Introduction Tailor-Made Green Diesel Blend Design Algorithm Phase 1: Problem Formulation Phase 2: Decomposition-Based Computer-Aided Optimization Phase 3: Fuel Enhancement Phase 4: Experimental Validation Application Phase 1, Task 1.1: Problem Definition of Tailor-Made Green Diesel Blends Phase 1, Task 1.2: The Property Models Phase 2, Task 2.1: The Feasible Blends Candidates Phase 2, Task 2.2: The Feasible Blends Phase 2, Task 2.3: The Optimum Green Diesel Blends Phase 3, Task 3.1: The Fuel Additives Results and Discussions Conclusions 504 Acknowledgments 504 References 505 Section IV Design of Structured Products 19. Strategies for Structured Particulate Systems Design 509 C. Amador, L. Martin de Juan 1. Relevance of Structured Particle Products in Industry Scales of Structured Particle Product 511

11 xiv Particles Spray-Dried Detergent 2.2. Spray-Dried Milk Powder Supramolecular Structure Crystalline and Amorphous Structure Phase Composition Water Activity (aw) Thermal Phase Transitions Mechanical Properties, Viscoplasticity, and Rheology Particle Size Distribution (PSD) Particle Structure Volume Fraction and Size Distribution of the Domains That Constitute the Particle Structure Spatial Distribution of the Domains that Constitute the Particle Structure Porosity and Pore Size Distribution Specific Surface Area Surface Energy Surface Forces Surface Roughness Formation of Particle Structure During Drying Modeling of Particle Structure During Drying Mesostructure Size and Shape Distribution of Each of the Different Particulate Components Contact Points Particle Spatial Distribution Liquid Spatial Distribution Particle Packing Permeability and Wetting Bulk Flow Properties Compaction Curves: Elastic and Plastic Deformation of Particle Systems Particle Attrition The Grand Challenge on Structured Particle Product Design: An Integrated Approach Modeling Approach on Structured Particle Product Design 570 References 572 Section V Biomedicine 20. Computational Tools for the Study of Biomolecules 583 P.G. Jambrina, J. Aldegunde 1. Introduction The Ideal Scenario: Quantum Mechanical Treatment 584

12 xv 2. Energy Calculations for Molecules Ab-initio Methods Density Functional Theory (DFT) Semiempirical Methods Force Fields Hybrid Methods: Quantum Mechanics/Molecular Mechanics Beyond Atomistic Simulations: Coarse-Grained Methods Preparing a Molecular Dynamics Simulation Experimental (Crystal) Structures Homology Modeling Docking Dynamics Simulations Purely Quantum Mechanical Techniques Classical Trajectories Nonadiabatic Processes Canonical Molecular Dynamics Simulations Enhanced Sampling Methods Conclusions 641 Acknowledgments 642 References Walk-In Brain: Virtual Reality Environment for and Simulation of Brain Immersive Exploration Metabolism and Function 649 G. Hartung, A. Alaraj, A. Linninger 1. Summary Medical Images Overview Three-Dimensional Brain Imaging Modalities Extracting Vectorized Data Calculations of Physiological Metrics Virtual Patient Simulation Overview Simulating Patient-Specific Structures in Three Dimensions Modification and Re-Simulation of Structures Immersive Virtual Reality Environment Overview Design of Virtual Reality Environment Subject-to-Subject Automated Recognition of Points of Interest Manipulation of Original Structures with the Addition of Medical Devices Conclusion 657 References 658 Index 659