| 论文简介 |
The glass transition behaviors of amorphous ice with different thicknesses are studied by determining
the heat capacity of low-density amorphous ice without crystallization using first principle
molecular dynamics (FP-MD) and classical MD methods. The behaviors are also studied by analyzing
hydrogen-bond network, the radial distribution functions, and relationship between hydrogen
bond and electronic structures. It is found that the glass transition temperature (Tg) in the range of
90 K < T < 100 K for 4 nm amorphous ice film by FP-MD method, and 120 K < Tg < 130 K for
8 nm amorphous ice film by MD method. Meanwhile, Tg decreases with the decreasing thickness of
amorphous ice film, which is also validated by the theoretical model. |
(创新港)
