Article ID Journal Published Year Pages File Type
6877636 Journal of Molecular Graphics and Modelling 2015 23 Pages PDF
Abstract

- 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.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Authors
, , ,