Computer-aided molecular design with simulated annealing and molecular graphs

This work presents a new methodology for computer-aided molecular design (CAMD). The main objective in such problems is the identification of pure substances or mixtures that satisfy a set of values for chemical and physical properties that define an application of interest. The basic features of the proposed technique are the representation of chemical substances by molecular graphs and utilization of simulated annealing algorithm during the search steps. Two CAMD problems which have been solved with the proposed technique are presented.

[1]  Sandro Macchietto,et al.  Computer aided molecular design: a novel method for optimal solvent selection , 1993 .

[2]  Luke E. K. Achenie,et al.  Novel Mathematical Programming Model for Computer Aided Molecular Design , 1996 .

[3]  C. D. Gelatt,et al.  Optimization by Simulated Annealing , 1983, Science.

[4]  S. Imamura,et al.  Decomposition of dichlorodifluoromethane on boron phosphate (BPO4) catalyst , 1991 .

[5]  Esteban A. Brignole,et al.  Computer‐aided molecular design of solvents for separation processes , 1994 .

[6]  R. Gani,et al.  A group contribution approach to computer‐aided molecular design , 1991 .

[7]  Aage Fredenslund,et al.  Vapor−Liquid Equilibria by UNIFAC Group Contribution. 6. Revision and Extension , 1979 .

[8]  Richard W. Eglese,et al.  Simulated annealing: A tool for operational research , 1990 .

[9]  Luke E. K. Achenie,et al.  Designing environmentally safe refrigerants using mathematical programming , 1996 .

[10]  M. F. Cardoso,et al.  Nonequilibrium simulated annealing : a faster approach to combinatorial minimization , 1994 .

[11]  Mark D. Jackson,et al.  Applications of degree distribution. 1. (a) General discussion and computer generation of degree distributions. (b) Maximal degree distributions , 1993, J. Chem. Inf. Comput. Sci..

[12]  N. Metropolis,et al.  Equation of State Calculations by Fast Computing Machines , 1953, Resonance.

[13]  Venkat Venkatasubramanian,et al.  Computer-aided molecular design using genetic algorithms , 1994 .

[14]  Scott Kirkpatrick,et al.  Optimization by Simmulated Annealing , 1983, Sci..

[15]  R. Reid,et al.  The Properties of Gases and Liquids , 1977 .

[16]  Rafiqul Gani,et al.  Computer aided mixture design with specified property constraints , 1992 .