Analysis of Computer-synthesized Cross-linked Polymers Using the ReaxFF Force Field

The purpose of this study is to analyze the results of computer-synthesized cross-linked polymers using the ReaxFF force field. Monomers from glycidyl derivatives of 3,5,7,3’4’-pentahydroxyflavone (quercetin) cured with diethylenetriamine (DETA) were used for polymer synthesis. The ReaxFF method was chosen for its effectiveness in simulating chemical reactions and molecular dynamics in complex systems. It is known for its ability to capture intricate reaction mechanisms. The study found that the choice of geometry optimization method had a significant impact on polymer densities. The FIRE method yielded the best results. Calculated values for the densities and glass transition temperatures (Tg) of the resulting polymers showed good correlation with experimental data, indicating the method's reliability in predicting certain physical properties. The investigation highlights the importance of accurately interpreting the chemical structure of cross-linked polymers in computer simulations to predict their properties.