Computer-aided molecular design with simulated annealing and molecular graphs

Design of alternative refrigerants via global optimization

“…For these types of prediction functions, a formulation based on chance-constraint programming can be used to model the Ž probability of satisfying property constraints Maranas, 1997a, . b . Recognizing the limitations of standard optimization methods, recent works have also proposed the use of guided Ž stochastic search techniques Venkatasubramanian et al, 1994Venkatasubramanian et al, , 1995Venkatasubramanian et al, , 1996Devillers and Putavy, 1996;Ourique and . Telles, 1998;Marcoulaki and Kokossis, 2000a,b .…”

“…Stephanopoulos 1990 and addressed by many others in sev-Ž eral variants Gani et al, 1991;Pretel et al, 1994;Churi and Achenie, 1996;Duvedi, 1997a,b;Venkatasubramanian et al, 1995;Marcoulaki and Kokossis, . 1998;Ourique and Telles, 1998 . The part of our model dealing with physical properties is Ž . identical to that of Joback and Stephanopoulos 1990 .…”

Extractive Distillation: A Review

“…CAMD (computer-aided molecular design) is developed in the 1980's and widely used in such unit operations as gas absorption, liquid -liquid extraction, extractive distillation and so on (Churi and Achenie, 1996;Harper et al, 1999;Hostrup et al, 1999;Joback and Stephanopoulos, 1995;Marcoulaki and Kokossis, 1998;Mavrovouniotis, 1998;Meniai et al, 1998;Ourique and Telles, 1998;Pistikopoulos and Stefanis, 1998;Raman and Maranas, 1998;Sinha et al, 1999;Venkatasubramanian et al, 1995). CAMD breaks new way in selecting the possible solvents by largely reducing experiments.…”

Computer aided product design tool for sustainable product development

“…However, a single vector may correspond to several isomer molecules and in this case a final step is required to generate the true molecules. To overcome this, some representation describing explicitly the group interconnections have been used: a genetic algorithm with adapted operators was used to generate polymers with a symbol string encoding (Venkatasubramanian et al, 1994), a binary representation of atom connectivity in molecules was used with a MILNP method (Churi and Achenie, 1996), an adjacency matrix was used with a simulated annealing (Ourique and Silva Telles, 1998), a graph representation was used with TABU search (Lin et al, 2005) and recently a graphbased representation issued from signature descriptors was used with a genetic algorithm (Herring and Eden, 2014). These explicit representations of molecule are fit for many kinds of property estimation methods once a routine for finding the groups or descriptors of the corresponding estimation method is provided.…”