To better control stochastics related to chemical reactivity in CARs, our goal is to develop a model that captures the thermodynamics and kinetics of ionization and reactions that occur in an ESCAP photoresist upon exposure to EUV light. To this end, we have used high-throughput density functional theory workflows to generate a chemical reaction network to describe photoionization and electron ionization as well as downstream reactions likely to occur upon EUV exposure and post-exposure bake of a random copolymer of poly(hydroxystyrene) and poly(methylmethacrylate), triphenylsulfonium nonaflate, and triphenylsulfonium cyanobenzoate. This work details the generation of the reaction network, efforts to refine it by removing kinetically infeasible reactions, and important reactions predicted by the network. Further, we describe initial work to use this reaction network to generate 3D kinetic models.
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