High-density amorphous ice: Molecular dynamics simulations of the glass transition at 0.3 GPa

摘要

Based on several force fields (COMPASS, modified TIP3P and SPC/E) high-density amorphous ice is simulated by use of isothermal-isobaric molecular dynamics at a pressure of p 0.3 GPa in the temperature range from 70 to 300 K. Starting at low temperature a large number of heating/cooling cycles are performed and several characteristic properties (density, total energy, and mobility) are traced as functions of temperature. While the first cycles are showing irreversible structural relaxation effects data points from further cycles are reproducible and give clear evidence for the existence of a glass-to-liquid transition. Although, the observed transition temperatures Tg are dependent on the actual force field used and slightly dependent on the method adopted the results indicate that high-density amorphous ices may indeed be low-temperature structural proxies of ultraviscous high-density liquids.