1. PIM-1 monomer structure (resp2 charges)
Carbon Dioxide Adsorption in Novel Amorphous Polymers: A Computational Study Coray M. Colina (Penn State), ACS PRF# 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)