Molecular dynamics simulations to calculate glass transition temperature and elastic constants of novel polyethers

- Hydroxy terminated novel polyethers are studied by atomistic simulations.
- Most probable polymer models are derived from NVT/NPT-MD simulations.
- Tg is calculated from the plot of specific volume versus temperature.
- Parrinello method is employed for studying the stress-strain relationships.
- Polymers with triazoles and imidazoles posses good mechanical and explosive properties.