Tools for chemical product design : from consumer products to biomedicine / edited by Mariano Martin, Mario R. Eden, Nishanth G. Chemmangattuvalappil.

Format:

Book

Contributor:

Martín, Mariano, editor.

Eden, Mario R., editor.

Chemmangattuvalappil, Nishanth G., editor.

Series:

Computer-aided chemical engineering ; 39.

Computer Aided Chemical Engineering ; 39

Language:

English

Subjects (All):

Chemical engineering.

New products.

Chemical industry.

Biomedical engineering.

Physical Description:

1 online resource (708 pages).

Place of Publication:

Amsterdam, [Netherlands] : Elsevier, 2017.

Summary:

This book describes the challenges involved in systematic product design across a variety of industries and provides a comprehensive overview of mathematical tools aimed at the design of chemical products, from molecular design to customer products.

Contents:

Front Cover

Tools for Chemical Product Design

Tools for Chemical Product Design: From Consumer Products to Biomedicine

Copyright

Contents

List of Contributors

I - Basic Concepts and General Tools

1 - Mathematical Principles of Chemical Product Design and Strategies

1. INTRODUCTION

2. CHEMICAL PRODUCT DESIGN STRATEGIES

2.1 Initial Efforts

2.2 Design of Experiment and Mixture Design of Experiments

2.2.1 Design of Experiment

2.2.2 Mixture Design of Experiments

2.3 Computer-Aided Molecular Design

2.3.1 Types of Properties and Estimation Techniques

2.3.1.1 Group Contribution Methods

2.3.1.2 Topological Indices and Group Contribution+ Method

2.4 Molecular Signature Descriptors

2.5 Enumeration Approach

2.6 Mathematical Programming Approaches

2.7 Metaheuristic Approaches

2.7.1 Genetic Algorithm

2.7.2 Simulated Annealing

2.8 Decomposition-Based Approaches

2.9 Multiobjective Chemical Product Design

2.9.1 Weighted Sum Method

2.9.2 Bi-Level Optimization Approach

2.9.3 Fuzzy Optimization Approaches

2.9.3.1 Max-Min Aggregation Approach

2.9.3.2 Two-Phase Approach

2.9.4 ε-Constraint Method

2.10 Chemical Product Design Under Property Prediction Uncertainty

3. CONCLUSIONS AND FUTURE DIRECTIONS

REFERENCES

2 - Integrated Consumer Preferences and Price/Demand-Driven Product Design: An Alternative to Stage-Gate Procedures

2. PRODUCT DESIGN INTEGRATED MODEL

3. CONSUMER SATISFACTION SCORE

4. CONSUMER PREFERENCE MODEL

5. MANUFACTURING AND DISTRIBUTION COSTS

6. PRICE-DEMAND CONSUMER MODEL

7. PROFIT MODEL AND OPTIMIZATION

8. COMPETITIVE MARKETS

9. CONCLUSIONS

3 - VPPD-Lab: The Chemical Product Simulator

2. SYSTEMATIC FRAMEWORK FOR CHEMICAL PRODUCT DESIGN

2.1 Modeling Module.

2.2 Product Design Module

2.2.1 Molecular Design and Blend Design

2.2.2 Formulation Design

2.2.3 Emulsion Design

2.2.4 Device Design

2.3 Product Analysis

2.4 New Product Template

3. VPPD-LAB SOFTWARE IMPLEMENTATION

4. VPPD-LAB APPLICATION EXAMPLES

4.1 Stability Check of Solvent Mixtures

4.2 Design of a Lubricant Blend

4.3 Design of a Jet Fuel Blend

4.4 Design of an Insect Repellent Lotion

5. CONCLUSION

4 - Development of a Multiscale Strategy and Application to Chemical Vapor Deposition

1.1 Background

1.2 Multiscale Modeling

1.2.1 Transport Phenomena Models

1.2.2 Chemistry Models

2. GLOBAL OPTIMIZATION OF THE SUBSTRATE GEOMETRY IN ZINC SULFIDE DEPOSITION

2.1 Multipoints Arbitrary Shape Design Model

2.2 Genetic Algorithms

2.2.1 Outline of a Genetic Algorithm

2.3 Multiobjective Optimization

2.3.1 Simple Weighting Method

2.4 Multiobjective Genetic Algorithms

2.5 Implementation of a Genetic Algorithm in Shape Design

2.5.1 Multiphysics Model

2.5.2 Parameterized Substrate Geometry Model

2.6 Results and Discussion

2.7 Summary

3. CHEMICAL VAPOR DEPOSITION MODELING USING AGENT-BASED SIMULATION

3.1 Modeling

3.1.1 Background

3.1.2 Assumptions

3.2 Agent-Based Modeling in NetLogo

3.3 Results and Discussions

3.3.1 Graphite Film Deposition on Nickel

3.4 Summary

4. CONCLUSIONS (OVERALL)

5 - Molecular Property Clustering Techniques

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

3.3.1 Problem Statement

3.3.2 Group Contribution and Property Estimation Methods

3.3.3 Visualization of the Solvent Design Problem

3.3.4 Molecular Synthesis

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

II - Molecular Design

6 - Computer-Aided Molecular Design and Property Prediction

2. MOLECULAR DESIGN: PROBLEM FORMULATION

2.1 Structural Constraints

2.2 Property Constraints

2.2.1 Group Contribution-Based Methods

2.2.1.1 Example of Property Models

2.3 Process Model and Other Constraints

3. MOLECULAR DESIGN: SOLUTION METHODS

3.1 Heuristic or Rule-Based Techniques

3.2 Mathematical Programming Techniques

3.3 Hybrid Techniques

4. COMPUTER AIDED PRODUCT DESIGN: FRAMEWORK

4.1 Step 1: Problem Definition

4.2 Step 2: Computer-Aided Molecular Design Constraint Selection

4.3 Step 3: Computer-Aided Molecular Design Formulation

4.4 Step 4: Solution Strategy

5. CASE STUDIES

5.1 Refrigerant Design

5.2 Surfactant Design as Emulsifier for Emulsified Ultraviolet Sunscreen

5.3 Other Application Examples

6. FUTURE CHALLENGES AND CONCLUDING REMARKS

APPENDICES

Appendix A: List of Marrero and Gani (2001) First-Order Groups

Appendix B: Refrigerant Design Computer-Aided Molecular Design Formulation

7 - The Incorporation of Safety and Health Aspects as Design Criteria in a Novel Chemical Product Design Framework

2. COMPUTER-AIDED MOLECULAR DESIGN

3. INTEGRATION OF INHERENT SAFETY AND HEALTH IN A COMPUTER-AIDED MOLECULAR DESIGN FRAMEWORK.

3.1 Problem Formulation

3.2 Inherent Safety and Occupational Health Indexes Selection

3.3 Model Development

3.3.1 Disjunctive Programming on Allocation of Index Value

3.4 Molecular Design

3.5 Multiple-Objective Optimization

4. CASE STUDY: SOLVENT DESIGN FOR GAS SWEETENING PROCESS

4.1 Case Study: Problem Formulation

4.2 Case Study: Fuzzy Optimization

4.2.1 Case Study: Results

8 - Molecular Design in the Pharmaceutical Industries

2. GENERAL CONCEPTS IN PHARMACEUTICAL PRODUCT DESIGN

3. DESIGN AND DEVELOPMENT OF THE ACTIVE PHARMACEUTICAL INGREDIENT

3.1 Overview

3.2 Ligand Screening

3.3 Structure-Based Drug Design

3.4 Receptor-Based Approaches

3.5 Ligand-Based Approaches

4. PHARMACEUTICAL FORMULATION DESIGN

4.1 Overview

4.2 CAMD Approaches to Formulation Design

4.3 Formulation Design to Minimize the Aggregation of Protein Drugs

4.3.1 Prediction of Protein Drug Aggregation

4.3.2 Design of Carbohydrate Excipients for Minimizing Protein Aggregation via CAMD

9 - Ionic Liquid Product Design

1.1 Ionic Liquids

1.2 Computer-Aided Molecular Design

1.3 Computer-Aided Ionic Liquid Design

2. CAMD FORMULATION OF THE IONIC LIQUID DESIGN PROBLEM

2.1 Generation of Feasible Ionic Liquid Structures

3. IONIC LIQUID PROPERTY PREDICTION

3.1 Thermodynamic Modeling of Ionic Liquids for CAILD

3.2 A New Group Contribution Approach for the Prediction of Activity Coefficients in Systems Involving Ionic Liquids

4. COMPUTER-AIDED IONIC LIQUID DESIGN SOLUTION

5. CASE STUDY 1: DESIGN OF IONIC LIQUIDS FOR POLYMER DISSOLUTION

5.1 Computer-Aided Ionic Liquid Design Problem Formulation and Solution

5.2 Results

6. CASE STUDY 2: IONIC LIQUID DESIGN FOR HEAT TRANSFER APPLICATIONS.

6.1 Thermal Conductivity

6.2 Melting Point

6.3 Computer-Aided Ionic Liquid Design Problem Formulation and Solution

Objective Function

Constraints

6.4 Results and Analysis

7. SUMMARY AND CONCLUSIONS

10 - Integrated Multiobjective Molecular and Process Design: Operational and Computational Frontiers

2. DECOMPOSITION-BASED APPROACH FOR THE INTEGRATED MOLECULAR AND PROCESS DESIGN

2.1 Approach Overview

2.2 Computer-Aided Molecular Design and Multiobjective Formulation

2.3 Classification Using Data Mining

2.4 Process Design

2.4.1 Systematic Flow Sheet Design Methods

2.4.2 Rigorous Equipment Models

3. INTEGRATION OF MOLECULAR AND PROCESS DESIGN WITH PROCESS OPERABILITY DECISIONS

3.1 Motivation

3.2 Proposed Framework

3.3 Application to Organic Rankine Cycles

3.3.1 Organic Rankine Cycle Description and Variability Issues

3.3.2 Implementation Details

3.3.3 Results and Discussion

4. UTILIZATION OF ADVANCED GRID AND CLOUD COMPUTING RESOURCES

4.1 Motivation

4.2 Existing Infrastructures and Challenges in the Deployment of Computer-Aided Process Engineering Tools

4.3 Proposed Software-as-a-Service Architecture

4.4 Workflows for Integrated Molecular and Process Design

4.5 Implementation of Workflows

4.5.1 Parameterization of Tools

4.5.2 Results and Discussion

11 - The Signature Molecular Descriptor in Molecular Design: Past and Current Applications

1. MOLECULAR DESCRIPTORS

2. INTRODUCTION TO SIGNATURE MOLECULAR DESCRIPTOR

3. ADVANTAGES OF SIGNATURE

3.1 Advantages of Signature: Complete Documentation of Atomic Topography

3.2 Advantages of Signature: Canonical Representation of Molecule

3.3 Advantages of Signature: Tunable Specificity/Degeneracy.

3.4 Advantages of Signature: Efficiently Combine Atomic Signatures to Form New Structures.

Notes:

Includes bibliographical references at the end of each chapters and index.

Description based on online resource; title from PDF title page (ebrary, viewed October 6, 2016).

ISBN:

9780444636843

0444636846

9780444636836

0444636838