PIM-1 monomer structure (resp2 charges)

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Presentation transcript:

PIM-1 monomer structure (resp2 charges) Carbon Dioxide Adsorption in Novel Amorphous Polymers: A Computational Study Coray M. Colina (Penn State), ACS PRF# 48570-AC7 Polymers of Intrinsic Microporosity (PIMs) are a novel class of porous polymer with potential application in storage, separations, and purification. Development of realistic models of complex polymeric systems is a challenging task, as efficient packing at high densities requires sophisticated computational method. A consequence of the results obtained so far, a detail study of the charges in the monomer was performed to improve the force-field used, especially near the flexible diether (or diamine) ring and the spiro-center. Even though quantum mechanics calculations are demanding, they were necessary to include in this project for the generation of a truly realistic monomer. This task was not originally planned, and although time consuming, was crucial for the next steps of the structure generation and adsorption experiments. PIM-1 monomer structure (resp2 charges) CO2 adsorbed on PIM-1 (slice)