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Optimization of chemical structures for seawater desalination

Abstract:

The stable conformation of a chemical structure can be searched by optimizing the spatial coordinates of the given arrangement of functional groups that determine the structure. Typically, the process seeks to optimize the geometry of a known particular arrangement. In our work, we combine a genetic algorithm with Open Babel's optimization algorithms to perform a bi-level search, optimizing simultaneously the combination of functional components and their geometry, aiming to find stable chemical structures with minimum energy. We focus our application to the optimization of chemical structures that are similar to the actual samples of graphene seawater desalination filters observed in the laboratory. This kind of filters has the potential to reduce cost and increase the efficiency of desalination to obtain drinking water.