Computer simulation of polydioxolane (PDXL) and poly(tetahydrofuran)(PTHF): a comparative study fo some poly(ethylene oxide)(PEO) properties

摘要

Classical methods (molecular mechanics and molecular dynamics) and semiempirical calaculations were applied to study structural and energetic proipertis of polydioxolane (PDXL) and poly(tetrahydrofuran)(PTHF). Then, these properties were compared with poly(ethylene oxide)(PEO) in order to investigate the possibiltiy of using PDXL and PTHF as an alternative to PEO based systems. It was found that the behaviour of molecula rsimulation is similar for all of them, with the folded structure observed in equilibriu. It was noted that the main contribution to potential energy is due to electrostatic term. The O/C ratio and oxygen atom positions have a strong influence on charge distribution. Semiempirical calculations of free energy including ethalpic, entropic and zero point energy (ZPE) contributions showed that hte folding process is favourable for PEO,PTHF and PDXL at 300 and 400 K.