Using a genetic algorithm (GA) screening technique in conjunction with an approximate density functional tight binding method (GFN) for property calculations, we are able to efficiently search chemical space for polymers with specific electric properties.  Given the scope of the search space, using the GA technique saves considerable time and resources over other strategies including systematic, brute-force search. By using the GFN method to simultaneously optimize and determine property values for selected polymers, hundreds of polymers can be evaluated in less than a day, a considerable speed-up over more traditional quantum methods.  Currently, we are employing this GA-GFN method to search for oligomers with simultaneously large polarizabilities and dipole moments for possible application in high-dielectric capacitors. Given the presence of an apparent trade-off between these two properties when plotted against one another for large known polymer sets, we are interested in testing the rigidity of the Pareto front that appears in these plots.  By using the GA-GFN method, we hope to either push past this front and discover novel polymers with large values for both properties, or to establish more firmly the presence of an inverse relationship between these properties in polymeric materials and explore the underlying physics and chemistry behind this phenomenon.

Genetic algorithm method for rapid screening of oligomers with favorable dielectric properties

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.