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

Abstract

Classical methods (molecular mechanics and molecular dynamics) and semiempirical calculations were applied to study structural and energetic properties of polydioxolane (PDXL) and poly(tetrahydrofuran) (PTHF). Then, these properties were compared with poly(ethylene oxide) (PEO) in order to investigate the possibility of using PDXL and PTHF as an alternative to PEO based systems. It was found that the behaviour of molecular simulation is similar for all of them, with the folded structure observed in equilibrium. 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 in¯uence on charge distribution. Semiempirical calculations of free energy including enthalpic, entropic and zero point energy (ZPE) contributions showed that the folding process is favourable for PEO, PTHF and PDXL at 300 and 400 K.