arXiv subjects

Chuanbiao Zhang

Publications and source records attributed to Chuanbiao Zhang.

2 recordsLinked to original sources

arXiv2019

Hydrogen Polarity of Interfacial Water Regulates Heterogeneous Ice Nucleation

Using all-atomic molecular dynamics(MD) simulations, we show that various substrates could induce interfacial water (IW) to form the same ice-like oxygen lattice but different hydrogen polarity order, and regulate the heterogeneous ice nucleation on the IW. We develop an efficient MD method to probe the shape, structure of ice nuclei and the corresponding supercooling temperatures. We find that the polarization of hydrogens in IW increases the surface tension between the ice nucleus and the IW, thus lifts the free energy barrier of heterogeneous ice nucleation. The results show that not only the oxygen lattice order but the hydrogen disorder of IW on substrates are required to effectively facilitate the freezing of atop water.

physics.comp-ph↗

arXiv2018

Ultra-high-density local structure of liquid water

The local structure of liquid water plays a key role in determining the anomalous properties of water. We run all-atom simulations for three microscopic water models, and use multiple order parameters to analyse the local structure of water. We identify three types of local structures. In addition to the well known low-density-liquid and high-density-liquid structures, the newly identified third type possesses an ultra high density and overcoordinated H-bonds. The existence of this third type decreases the rate of transition from the high-density-structure to low-density-structure and increases the rate of the reverse one, leading to the enhancement of the high-density-structure stability.

cond-mat.soft↗