Development of CAMD based on the hybrid gene algorithm and simulated annealing algorithm and the application on solvent selection

Abstract

In this paper, an evolutionary approach, improved CAMD based on the hybrid gene algorithm and simulated annealing algorithm (GASA), is developed. The new approach combines the feature of GA and SA, avoiding the problem of prematurity. With a new category strategy of candidate groups from the Mod UNIFAC group database adopted, a repair operator is introduced to guarantee the integrity of randomly generated molecules and thus the search of straight chain alkane as well as cyclane solutions can be performed together. The properties of molecules are obtained by the group contribution method. An example of extractive solvent selection for a methanol‐methyl acetate system has been illustrated in detail to further explain the method. The stability as well as other properties of the molecules which the authors think important is considered in the fitness function. Results of the example show that the fitness ranking values are better than those in the literature. The CAMD method in this paper can be used in practical chemical processes.

New Data Structure for Computational Molecular Design with Atomic or Fragment Resolution

“…The reverse problem is a mixed-integer nonlinear programming problem aimed at finding the correct molecular structures that would produce the desired material properties. Commonly used optimization algorithms include the genetic algorithm (GA), − simulated annealing (SA), ,, GASA, , ant colony optimization, , tabu search, ,, outer approximation, − branch-and-reduce algorithm, − exhaustive search with problem decomposition, − etc. A key component hidden in CAMD algorithms is the representation of the three-dimensional molecular structure of a molecule using digital data based on which different operations can be applied to alter the chemical structure of the existing molecules or to generate new ones.…”

Fully Automated Molecular Design with Atomic Resolution for Desired Thermophysical Properties

“…The GC approach was later developed into a multilevel CAMD method where the connectivity of functional groups and three-dimensional structure are taken into account after the initial functional group search . Since then, GC based CAMD has been applied toward the search for alternative refrigerants and gas absorbents, in addition to the design of extraction solvents. − …”

Theoretical and Practical Considerations When Selecting Solvents for Use in Extractables Studies of Polymeric Contact Materials in Single-Use Systems Applied in the Production of Biopharmaceuticals

“…The task of selecting a solvent or solvent mixture with a desirable combination of physical properties to meet the needs of specific applications has largely been tackled using a combination of heuristics and experimental studies. − Models have been proposed to make use of the different existing predictive polymer miscibility concepts in performing a computer aided molecular design, thereby transferring the solvent search from the laboratory to the desktop. − However, in this context of solvent selection, we would like to highlight it was not our intention to use computer aided molecular design because we consider our selection not as completely unlimited. There is considerable guidance existing from industry and regulatory bodies in the food contact and pharmaceutical area.…”