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
Author(s): Luke E.K. Achenie, Rafiqul Gani and Venkat Venkatasubramanian (Eds.)
Series: Computer Aided Chemical Engineering 12
Edition: 1
Publisher: Elsevier, Academic Press
Year: 2002
Language: English
Pages: 1-393
Content:
Preface
Pages v-vi
List of contributors
Pages vii-viii
Chapter 1: Introduction to CAMD
Pages 3-21
R. Gani, L.E.K. Achenie, V. Venkatasubramanian
Chapter 2: Molecular design-generation & test methods Original Research Article
Pages 23-41
E.A. Brignole, M. Cismondi
Chapter 3: Optimization methods in CAMD-I Original Research Article
Pages 43-61
M. Sinha, L.E.K. Achenie, G.M. Ostrovsky
Chapter 4: Optimization methods in CAMD-II Original Research Article
Pages 63-93
A. Apostolakou, C.S. Adjiman
Chapter 5: Genetic algorithms based CAMD Original Research Article
Pages 95-128
P.R. Patkar, V. Venkatasubramanian
Chapter 6: A hybrid CAMD method Original Research Article
Pages 129-165
P.M. Harper, H. Hostrup, R. Gani
Chapter 7: Identification of multistep reaction stoichiometries: CAMD problem formulation Original Research Article
Pages 167-209
A. Buxton, A. Hugo, A.G. Livingston, E.N. Pistikopoulos
Chapter 8: CAMD for solvent selection in industry-I Original Research Article
Pages 213-228
J.M. Vinson
Chapter 9: CAMD for solvent selection in industry-II Original Research Article
Pages 229-246
J.L. Cordiner
Chapter 10: Case study in optimal solvent design Original Research Article
Pages 247-259
M. Sinha, L.E.K. Achenie, G.M. Ostrovsky
Chapter 11: CAMD in solvent mixture design Original Research Article
Pages 261-287
M. Sinha, L.E.K. Achenie
Chapter 12: Refrigerant design case study Original Research Article
Pages 289-301
A. Apostolakou, C.S. Adjiman
Chapter 13: Polymer design case study Original Research Article
Pages 303-317
P.R. Patkar, V. Venkatasubramanian
Chapter 14: Case study in identification of multistep reaction stoichiometries Original Research Article
Pages 319-327
A. Buxton, A. Hugo, A.G. Livingston, E.N. Pistikopoulos
Chapter 15: Molecular design of fuel additives Original Research Article
Pages 329-353
A. Sundaram, V. Venkatasubramanianan, J.M. Caruthers
Chapter 16: Challenges and opportunities for CAMD Original Research Article
Pages 357-377
R. Gani, L.E.K. Achenie, V. Venkatasubramanian
Glossary of terms
Pages 379-385
Subject index
Pages 387-392
Author index
Page 393
