Heterogeneous Ice Nucleation: Interplay of Surface Properties and Their Impact on Water Orientations.

Ice is ubiquitous in nature, and heterogeneous ice nucleation is the most common pathway of ice formation. How surface properties affect the propensity to observe ice nucleation on that surface remains an open question. We present results of molecular dynamics studies of heterogeneous ice nucleation on model surfaces. The models surfaces considered emulate the chemistry of kaolinite, an abundant component of mineral dust. We investigate the interplay of surface lattice and hydrogen bonding properties in affecting ice nucleation. We find that lattice matching and hydrogen bonding are necessary but not sufficient conditions for observing ice nucleation at these surfaces. We correlate this behavior to the orientations sampled by the metastable supercooled water in contact with the surfaces. We find that ice is observed in cases where water molecules not only sample orientations favorable for bilayer formation but also do not sample unfavorable orientations. This distribution depends on both surface-water and water-water interactions and can change with subtle modifications to the surface properties. Our results provide insights into the diverse behavior of ice nucleation observed at different surfaces and highlight the complexity in elucidating heterogeneous ice nucleation.

[1]  A. Michaelides,et al.  Molecular simulations of heterogeneous ice nucleation. I. Controlling ice nucleation through surface hydrophilicity. , 2015, The Journal of chemical physics.

[2]  Bing Li,et al.  Novel methods for rapid freezing and thawing of foods - a review , 2002 .

[3]  Corinna Hoose,et al.  Heterogeneous ice nucleation on atmospheric aerosols: a review of results from laboratory experiments , 2012 .

[4]  B. Murray,et al.  Ice nucleation by particles immersed in supercooled cloud droplets. , 2012, Chemical Society reviews.

[5]  Christian Sippel,et al.  Extent and relevance of stacking disorder in “ice Ic” , 2012, Proceedings of the National Academy of Sciences.

[6]  A. Michaelides,et al.  Can Ice-Like Structures Form on Non-Ice-Like Substrates? The Example of the K-feldspar Microcline , 2016, The journal of physical chemistry. C, Nanomaterials and interfaces.

[7]  A. Bertram,et al.  Simulation of water adsorption on kaolinite under atmospheric conditions. , 2009, The journal of physical chemistry. A.

[8]  M. Kulmala,et al.  Anatomical regulation of ice nucleation and cavitation helps trees to survive freezing and drought stress , 2013, Scientific Reports.

[9]  A. Bertram,et al.  A Molecular Mechanism of Ice Nucleation on Model AgI Surfaces. , 2015, The journal of physical chemistry. B.

[10]  H. Kawahara.  The structures and functions of ice crystal-controlling proteins from bacteria. , 2002, Journal of bioscience and bioengineering.

[11]  F. Müller-Plathe,et al.  On the characterization of crystallization and ice adhesion on smooth and rough surfaces using molecular dynamics , 2014 .

[12]  Berk Hess,et al.  LINCS: A linear constraint solver for molecular simulations , 1997, J. Comput. Chem..

[13]  A. Michaelides,et al.  The microscopic features of heterogeneous ice nucleation may affect the macroscopic morphology of atmospheric ice crystals. , 2014, Faraday discussions.

[14]  A. Michaelides,et al.  Ice formation on kaolinite: Insights from molecular dynamics simulations. , 2016, The Journal of chemical physics.

[15]  Peter M. Kasson,et al.  GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit , 2013, Bioinform..

[16]  B. Teppen,et al.  Molecular Dynamics Modeling of Clay Minerals. 1. Gibbsite, Kaolinite, Pyrophyllite, and Beidellite , 1997 .

[17]  J. Doye,et al.  Local order parameters for use in driving homogeneous ice nucleation with all-atom models of water. , 2012, The Journal of chemical physics.

[18]  David C. Sands,et al.  Ubiquity of Biological Ice Nucleators in Snowfall , 2008, Science.

[19]  Kai Welke,et al.  Freezing, melting and structure of ice in a hydrophilic nanopore. , 2010, Physical chemistry chemical physics : PCCP.

[20]  A. Delville.  Monte Carlo Simulations of Surface Hydration: An Application to Clay Wetting , 1995 .

[21]  J. Doye,et al.  Note: Heterogeneous ice nucleation on silver-iodide-like surfaces. , 2014, The Journal of chemical physics.

[22]  J. Klett,et al.  Microphysics of Clouds and Precipitation , 1978, Nature.

[23]  A. Bertram,et al.  Observations of high-density ferroelectric ordered water in kaolinite trenches using Monte Carlo simulations. , 2010, The journal of physical chemistry. A.

[24]  P. Feibelman.  The first wetting layer on a solid , 2010 .

[25]  M. Parrinello,et al.  Canonical sampling through velocity rescaling. , 2007, The Journal of chemical physics.

[26]  Randall T. Cygan,et al.  Molecular Models of Hydroxide, Oxyhydroxide, and Clay Phases and the Development of a General Force Field , 2004 .

[27]  Martin Gallagher,et al.  Studies of heterogeneous freezing by three different desert dust samples , 2009 .

[28]  Raffaela Cabriolu,et al.  Ice nucleation on carbon surface supports the classical theory for heterogeneous nucleation. , 2015, Physical review. E, Statistical, nonlinear, and soft matter physics.

[29]  V. Molinero,et al.  Heterogeneous nucleation of ice on carbon surfaces. , 2014, Journal of the American Chemical Society.

[30]  A. Michaelides,et al.  Ice formation on kaolinite: Lattice match or amphoterism? , 2007 .

[31]  V. Molinero,et al.  Crystallization, melting, and structure of water nanoparticles at atmospherically relevant temperatures. , 2012, Journal of the American Chemical Society.

[32]  T. Darden,et al.  Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems , 1993 .

[33]  Peter G. Bolhuis,et al.  Elaborating Transition Interface Sampling Methods , 2004 .

[34]  A. Michaelides,et al.  Microscopic Mechanism and Kinetics of Ice Formation at Complex Interfaces: Zooming in on Kaolinite , 2016, The journal of physical chemistry letters.

[35]  Pablo G Debenedetti,et al.  Direct calculation of ice homogeneous nucleation rate for a molecular model of water , 2015, Proceedings of the National Academy of Sciences.

[36]  Rosalind J Allen,et al.  Forward flux sampling for rare event simulations , 2009, Journal of physics. Condensed matter : an Institute of Physics journal.

[37]  K. Sharp.  A peek at ice binding by antifreeze proteins , 2011, Proceedings of the National Academy of Sciences.

[38]  W. Cantrell,et al.  Heterogeneous freezing of ammonium sulfate and sodium chloride solutions by long chain alcohols , 2006 .

[39]  L. Gomes,et al.  Saharan dust: Clay ratio as a relevant tracer to assess the origin of soil‐derived aerosols , 1998 .

[40]  Yuqing Qiu,et al.  Ice Nucleation Efficiency of Hydroxylated Organic Surfaces Is Controlled by Their Structural Fluctuations and Mismatch to Ice. , 2017, Journal of the American Chemical Society.

[41]  Tianshu Li,et al.  Heterogeneous Ice Nucleation Controlled by the Coupling of Surface Crystallinity and Surface Hydrophilicity , 2015, 1510.01371.

[42]  V. Molinero,et al.  Does hydrophilicity of carbon particles improve their ice nucleation ability? , 2014, The journal of physical chemistry. A.

[43]  Tianshu Li,et al.  Enhanced heterogeneous ice nucleation by special surface geometry , 2017, Nature Communications.

[44]  D. Hegg,et al.  Nucleation in the atmosphere , 2009 .

[45]  W. Cantrell,et al.  Towards understanding ice nucleation by long chain alcohols. , 2006, The Journal of chemical physics.

[46]  U. Lohmann,et al.  Ice Nucleation Studies of Mineral Dust Particles with a New Continuous Flow Diffusion Chamber , 2006 .

[47]  Zongchao Jia,et al.  Mimicry of ice structure by surface hydroxyls and water of a β-helix antifreeze protein , 2000, Nature.

[48]  W. Cantrell,et al.  Ice nucleation on hydrophilic silicon. , 2008, The Journal of chemical physics.

[49]  A. Michaelides,et al.  Molecular simulations of heterogeneous ice nucleation. II. Peeling back the layers. , 2015, The Journal of chemical physics.

[50]  A. Bertram,et al.  Simulations of Ice Nucleation by Kaolinite (001) with Rigid and Flexible Surfaces. , 2016, The journal of physical chemistry. B.

[51]  Steven Dobbie,et al.  The importance of feldspar for ice nucleation by mineral dust in mixed-phase clouds , 2013, Nature.

[52]  Valeria Molinero,et al.  Stacking disorder in ice I. , 2015, Physical chemistry chemical physics : PCCP.

[53]  A. Michaelides,et al.  The Many Faces of Heterogeneous Ice Nucleation: Interplay Between Surface Morphology and Hydrophobicity. , 2015, Journal of the American Chemical Society.

[54]  A. Bertram,et al.  Simulations of Ice Nucleation by Model AgI Disks and Plates. , 2016, The journal of physical chemistry. B.

[55]  D. Bish.  Rietveld Refinement of the Kaolinite Structure at 1.5 K , 1993 .

[56]  J. Carrasco,et al.  A Molecular Perspective of Water at Metal Interfaces , 2012 .

[57]  J. Doye,et al.  Effects of surface interactions on heterogeneous ice nucleation for a monatomic water model. , 2014, The Journal of chemical physics.

[58]  M. Gillan,et al.  Non-hexagonal ice at hexagonal surfaces: the role of lattice mismatch. , 2012, Physical chemistry chemical physics : PCCP.

[59]  F. Zimmermann,et al.  Environmental scanning electron microscopy (ESEM) as a new technique to determine the ice nucleation capability of individual atmospheric aerosol particles , 2007 .

[60]  Sapna Sarupria,et al.  The surface charge distribution affects the ice nucleating efficiency of silver iodide. , 2016, The Journal of chemical physics.

[61]  T. L. Malkin,et al.  The crystal structure of ice under mesospheric conditions , 2015 .

[62]  David Chandler,et al.  Transition path sampling: throwing ropes over rough mountain passes, in the dark. , 2002, Annual review of physical chemistry.

[63]  A. Bertram,et al.  Adsorption and structure of water on kaolinite surfaces: possible insight into ice nucleation from grand canonical monte carlo calculations. , 2008, Journal of Physical Chemistry A.

[64]  C. Vega,et al.  A potential model for the study of ices and amorphous water: TIP4P/Ice. , 2005, The Journal of chemical physics.