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Title: 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. doi:10.1063/1.4919714.
Cox, Stephen J., Kathmann, Shawn M., Slater, B., and Michaelides, Angelos. Thu . "Molecular simulations of heterogeneous ice nucleation. I. Controlling ice nucleation through surface hydrophilicity". United States. doi: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},
journal = {Journal of Chemical Physics, 142(18):184704},
number = ,
volume = ,
place = {United States},
year = {2015},
month = {5}
}