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Title: Molecular Simulations of Heterogeneous Ice Nucleation. II. Peeling back the Layers

Abstract

Coarse grained molecular dynamics simulations are presented in which the sensitivity of the ice nucleation rate to the hydrophilicity of a graphene nanoflake is investigated. We find that an optimal interaction strength for promoting ice nucleation exists, which coincides with that found previously for a face centered cubic (111) surface. We further investigate the role that the layering of interfacial water plays in heterogeneous ice nucleation and demonstrate that the extent of layering is not a good indicator of ice nucleating ability for all surfaces. Our results suggest that to be an efficient ice nucleating agent, a surface should not bind water too strongly if it is able to accommodate high coverages of water.

Authors:
; ; ;
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1208721
Report Number(s):
PNNL-SA-111054
KC0301020
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics, 142(18):184705
Additional Journal Information:
Journal Name: Journal of Chemical Physics, 142(18):184705
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. II. Peeling back the Layers. United States: N. p., 2015. Web. doi:10.1063/1.4919715.
Cox, Stephen J., Kathmann, Shawn M., Slater, B., & Michaelides, Angelos. Molecular Simulations of Heterogeneous Ice Nucleation. II. Peeling back the Layers. United States. doi:10.1063/1.4919715.
Cox, Stephen J., Kathmann, Shawn M., Slater, B., and Michaelides, Angelos. Thu . "Molecular Simulations of Heterogeneous Ice Nucleation. II. Peeling back the Layers". United States. doi:10.1063/1.4919715.
@article{osti_1208721,
title = {Molecular Simulations of Heterogeneous Ice Nucleation. II. Peeling back the Layers},
author = {Cox, Stephen J. and Kathmann, Shawn M. and Slater, B. and Michaelides, Angelos},
abstractNote = {Coarse grained molecular dynamics simulations are presented in which the sensitivity of the ice nucleation rate to the hydrophilicity of a graphene nanoflake is investigated. We find that an optimal interaction strength for promoting ice nucleation exists, which coincides with that found previously for a face centered cubic (111) surface. We further investigate the role that the layering of interfacial water plays in heterogeneous ice nucleation and demonstrate that the extent of layering is not a good indicator of ice nucleating ability for all surfaces. Our results suggest that to be an efficient ice nucleating agent, a surface should not bind water too strongly if it is able to accommodate high coverages of water.},
doi = {10.1063/1.4919715},
journal = {Journal of Chemical Physics, 142(18):184705},
number = ,
volume = ,
place = {United States},
year = {2015},
month = {5}
}