Molecular dynamics simulations for aqueous solution of poly(vinyl alcohol) have been carried out at constant pressure and temperature to examine dynamic behaviors of supercooled water in hydrogels. The temperature dependencies of thermodynamic properties and rotational relaxation times for supercooled water at atmospheric pressure are investigated. It is found that polymer chains significantly affect the dynamic properties and the fragile-strong character of water as well as the density and energy.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry