Haiyang Niu^1*, Yi Isaac Yang¹, Michele Parrinello²

1 Department of Chemistry and Applied Biosciences, ETH Zurich c/o USI Campus, Via Giuseppe Buffi 13, 6900 Lugano, Switzerland, and Facoltà di Informatica, Instituto di Scienze Computationali, and National Center for Computational Design and Discovery of Novel Materials MARVEL, Università della Svizzera Italiana, Via Giuseppe Buffi 13, 6900 Lugano, Switzerland

2 Department of Chemistry and Applied Biosciences, ETH Zurich c/o USI Campus, Via Giuseppe Buffi 13, 6900 Lugano, Switzerland, and Facoltà di Informatica, Instituto di Scienze Computationali, and National Center for Computational Design and Discovery of Novel Materials MARVEL, Università della Svizzera Italiana, Via Giuseppe Buffi 13, 6900 Lugano, Switzerland, and Istituto Italiano di Tecnologia, Via Morego 30, 16163 Genova, Italy

* Corresponding authors emails: haiyang.niu@nwpu.edu.cn

DOI10.24435/materialscloud:2020.0005/v1 [version v1]

Publication date: Jan 14, 2020

How to cite this record

Haiyang Niu, Yi Isaac Yang, Michele Parrinello, Temperature Dependence of Homogeneous Nucleation in Ice , Materials Cloud Archive 2020.0005/v1 (2020), doi: 10.24435/materialscloud:2020.0005/v1.

Description

Ice nucleation is a process of great relevance in physics, chemistry, technology, and environmental sciences; much theoretical effort has been devoted to its understanding, but it still remains a topic of intense research. We shed light on this phenomenon by performing atomistic based simulations. Using metadynamics and a carefully designed set of collective variables, reversible transitions between water and ice are able to be simulated. We find that water freezes into a stacking disordered structure with the all-atom transferable intermolecular potential with 4 points/ice (TIP4P/ice) model, and the features of the critical nucleus of nucleation at the microscopic level are revealed. We have also estimated the ice nucleation rates along with other nucleation parameters at different undercoolings. Our results are in agreement with recent experimental and other theoretical works, and they confirm that nucleation is preceded by a large increase in tetrahedrally coordinated water molecules.

Materials Cloud sections using this data

Files

File name	Size	Description
README.txt MD5md5:70572c60bd50000073f4363cea4a1551	514 Bytes	README
input.zip MD5md5:2b39a5fce88a69a0bdd8eaa1140f3f0e	1.6 KiB	Plumed input files to run Metadynamics and MetaITS
Nucleation.zip MD5md5:bddcd4d35b1fed3353dcc320343907ec	147.3 MiB	Ice nucleation trajectory
CriticalNucleus.zip MD5md5:b02811b02fb00a97b941dbd63b23c165	121.8 MiB	Ice critical nucleus analysis trajectory

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Keywords

ERC enhanced sampling MARVEL MARVEL/DD1 PLUMED metadynamics molecular dynamics ice homegenous nucleation