Influence of Monomer Size on CO₂ Adsorption and Mechanical Properties in Microporous Cyanate Ester Resins.

ABSTRACT: Molecular simulations offer valuable insights into thermosetting polymers' microstructures and interactions with small molecules, aiding in the development of advanced materials. In this study, we design two cyanate resin models featuring monomers of different sizes and employ a previously developed method to generate crosslinked structures. We then analyze their crosslinking processes and physicochemical properties. Using quantum chemistry calculations and a GCMC/MD approach, we investigate CO₂ adsorption. Our results show that monomer size does not significantly affect the crosslinking process and provides a degree of polymerization as 83.8 ± 0.3% vs. 76.7 ± 1.4%, but it does influence key properties, such as the glass transition temperature (520 K vs. 420 K) and Young's modul

SUBMITTER: Bai Y 

PROVIDER: S-EPMC11769292 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature