Computer Aided Molecular Design: Theory and Practice (Volume 12) (Computer Aided Chemical Engineering, Volume 12)

✍ Scribed by Luke Achenie (editor), Venkat Venkatasubramanian (editor), Rafiqul Gani (editor)

• Publisher: Elsevier Science
• Year: 2002
• Tongue: English
• Leaves: 404
• Edition: 1
• Category: Library

✦ Synopsis

CAMD or Computer Aided Molecular Design refers to the design of molecules with desirable properties. That is, through CAMD, one determines molecules that match a specified set of (target) properties. CAMD as a technique has a very large potential as in principle, all kinds of chemical, bio-chemical and material products can be designed through this technique.

This book mainly deals with macroscopic properties and therefore does not cover molecular design of large, complex chemicals such as drugs. While books have been written on computer aided molecular design relating to drugs and large complex chemicals, a book on systematic formulation of CAMD problems and solutions, with emphasis on theory and practice, which helps one to learn, understand and apply the technique is currently unavailable.

· This title brings together the theoretical aspects related to Computer Aided Molecular Design, the different techniques that have been developed and the different applications that have been reported. · Contributing authors are among the leading researchers and users of CAMD· First book available giving a systematic formulation of CAMD problems and solutions

✦ Table of Contents

Computer Aided Molecular Design: Theory and Practice
Copyright Page
Contents
Preface
List of contributors
Part I: Theory, Methods & Tools
Chapter 1. Introduction to CAMD
Chapter 2. Molecular Design – Generation & Test Methods
Chapter 3. Optimization Methods in CAMD – I
Chapter 4. Optimization Methods in CAMD – II
Chapter 5. Genetic Algorithms Based CAMD
Chapter 6. A Hybrid CAMD Method
Chapter 7. Identification of Multistep Reaction Stoichiometries: CAMD Problem Formulation
Part II: Applications of CAMD
Chapter 8. CAMD for Solvent Selection in Industry – I
Chapter 9. CAMD for Solvent Selection in Industry – II
Chapter 10. Case Study in Optimal Solvent Design
Chapter 11. CAMD in Solvent Mixture Design
Chapter 12. Refrigerant Design Case Study
Chapter 13. Polymer Design Case Study
Chapter 14. Case Study in Identification of Multistep Reaction Stoichiometries
Chapter 15. Molecular Design of Fuel Additives
Part III: Computer Aided Product Design
Chapter 16. Challenges and Opportunities for CAMD
Glossary of Terms
Subject Index
Author Index