Molecular simulations of heterogeneous ice nucleation. I. Controlling ice nucleation through surface hydrophilicity
Abstract
Ice formation is one of the most common and important processes on earth and almost always occurs at the surface of a material. A basic understanding of how the physicochemical properties of a material’s surface affect its ability to form ice has remained elusive. Here, we use molecular dynamics simulations to directly probe heterogeneous ice nucleation at a hexagonal surface of a nanoparticle of varying hydrophilicity. Surprisingly, we find that structurally identical surfaces can both inhibit and promote ice formation and analogous to a chemical catalyst, it is found that an optimal interaction between the surface and the water exists for promoting ice nucleation.We use our microscopic understanding of the mechanism to design a modified surface in silico with enhanced ice nucleating ability. C 2015 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License.
- Authors:
- Publication Date:
- Research Org.:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1208720
- Report Number(s):
- PNNL-SA-111053
KC0301020
- DOE Contract Number:
- AC05-76RL01830
- Resource Type:
- Journal Article
- Journal Name:
- Journal of Chemical Physics, 142(18):184704
- Additional Journal Information:
- Journal Name: Journal of Chemical Physics, 142(18):184704
- Country of Publication:
- United States
- Language:
- English
Citation Formats
Cox, Stephen J., Kathmann, Shawn M., Slater, B., and Michaelides, Angelos. Molecular simulations of heterogeneous ice nucleation. I. Controlling ice nucleation through surface hydrophilicity. United States: N. p., 2015.
Web. doi:10.1063/1.4919714.
Cox, Stephen J., Kathmann, Shawn M., Slater, B., & Michaelides, Angelos. Molecular simulations of heterogeneous ice nucleation. I. Controlling ice nucleation through surface hydrophilicity. United States. https://doi.org/10.1063/1.4919714
Cox, Stephen J., Kathmann, Shawn M., Slater, B., and Michaelides, Angelos. 2015.
"Molecular simulations of heterogeneous ice nucleation. I. Controlling ice nucleation through surface hydrophilicity". United States. https://doi.org/10.1063/1.4919714.
@article{osti_1208720,
title = {Molecular simulations of heterogeneous ice nucleation. I. Controlling ice nucleation through surface hydrophilicity},
author = {Cox, Stephen J. and Kathmann, Shawn M. and Slater, B. and Michaelides, Angelos},
abstractNote = {Ice formation is one of the most common and important processes on earth and almost always occurs at the surface of a material. A basic understanding of how the physicochemical properties of a material’s surface affect its ability to form ice has remained elusive. Here, we use molecular dynamics simulations to directly probe heterogeneous ice nucleation at a hexagonal surface of a nanoparticle of varying hydrophilicity. Surprisingly, we find that structurally identical surfaces can both inhibit and promote ice formation and analogous to a chemical catalyst, it is found that an optimal interaction between the surface and the water exists for promoting ice nucleation.We use our microscopic understanding of the mechanism to design a modified surface in silico with enhanced ice nucleating ability. C 2015 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License.},
doi = {10.1063/1.4919714},
url = {https://www.osti.gov/biblio/1208720},
journal = {Journal of Chemical Physics, 142(18):184704},
number = ,
volume = ,
place = {United States},
year = {Thu May 14 00:00:00 EDT 2015},
month = {Thu May 14 00:00:00 EDT 2015}
}