Predicting heterogeneous ice nucleation with a data-driven approach.
Journal
Nature communications
ISSN: 2041-1723
Titre abrégé: Nat Commun
Pays: England
ID NLM: 101528555
Informations de publication
Date de publication:
22 Sep 2020
22 Sep 2020
Historique:
received:
06
07
2020
accepted:
28
08
2020
entrez:
23
9
2020
pubmed:
24
9
2020
medline:
24
9
2020
Statut:
epublish
Résumé
Water in nature predominantly freezes with the help of foreign materials through a process known as heterogeneous ice nucleation. Although this effect was exploited more than seven decades ago in Vonnegut's pioneering cloud seeding experiments, it remains unclear what makes a material a good ice former. Here, we show through a machine learning analysis of nucleation simulations on a database of diverse model substrates that a set of physical descriptors for heterogeneous ice nucleation can be identified. Our results reveal that, beyond Vonnegut's connection with the lattice match to ice, three new microscopic factors help to predict the ice nucleating ability. These are: local ordering induced in liquid water, density reduction of liquid water near the surface and corrugation of the adsorption energy landscape felt by water. With this we take a step towards quantitative understanding of heterogeneous ice nucleation and the in silico design of materials to control ice formation.
Identifiants
pubmed: 32963232
doi: 10.1038/s41467-020-18605-3
pii: 10.1038/s41467-020-18605-3
pmc: PMC7509812
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
4777Subventions
Organisme : EC | EC Seventh Framework Programm | FP7 Ideas: European Research Council (FP7-IDEAS-ERC - Specific Programme: "Ideas" Implementing the Seventh Framework Programme of the European Community for Research, Technological Development and Demonstration Activities (2007 to 2013))
ID : 616121
Organisme : RCUK | Engineering and Physical Sciences Research Council (EPSRC)
ID : EP/L000202
Organisme : RCUK | Engineering and Physical Sciences Research Council (EPSRC)
ID : EP/P020194/1
Références
Kiselev, A. et al. Active sites in heterogeneous ice nucleation-the example of k-rich feldspars. Science 355, 367–371 (2017).
Friedman, B. et al. Ice nucleation and droplet formation by bare and coated soot particles. J. Geophys. Res.: Atmos. 116, D17203 (2011).
Wilson, T. W. et al. A marine biogenic source of atmospheric ice-nucleating particles. Nature 525, 234–238 (2015).
pubmed: 26354482
Bartels-Rausch, T. Chemistry: ten things we need to know about ice and snow. Nature 494, 27–29 (2013).
pubmed: 23389527
Vonnegut, B. The nucleation of ice formation by silver iodide. J. Appl. Phys. 18, 593–595 (1947).
Vonnegut, B. Variation with temperature of the nucleation rate of supercooled liquid tin and water drops. J. Colloid Interface Sci. 3, 563–569 (1948).
Turnbull, D. & Vonnegut, B. Nucleation catalysis. Ind. Eng. Chem. 44, 1292–1298 (1952).
Conrad, P., Ewing, G. E., Karlinsey, R. L. & Sadtchenko, V. Ice nucleation on BaF
pubmed: 15740398
Cardellach, M., Verdaguer, A., Santiso, J. & Fraxedas, J. Two-dimensional wetting: The role of atomic steps on the nucleation of thin water films on BaF
pubmed: 20572735
Kaya, S. et al. Highly compressed two-dimensional form of water at ambient conditions. Sci. Rep. 3, 1074 (2013).
pubmed: 23323216
pmcid: 3545261
Pruppacher, H. & Klett, J. Microphysics of Clouds and Precipitation. Atmospheric and Oceanographic Sciences Library (Springer, 1997).
Zuberi, B., Bertram, A. K., Koop, T., Molina, L. T. & Molina, M. J. Heterogeneous freezing of aqueous particles induced by crystallized (NH
Murray, B. J. et al. Heterogeneous nucleation of ice particles on glassy aerosols under cirrus conditions. Nat. Geosci. 3, 233–237 (2010).
Knopf, D. A., Wang, B., Laskin, A., Moffet, R. C. & Gilles, M. K. Heterogeneous nucleation of ice on anthropogenic organic particles collected in Mexico City. Geophys. Res. Lett. 37, L11803 (2010).
Hu, J., Xiao, X.-D., Ogletree, D. & Salmeron, M. Imaging the condensation and evaporation of molecularly thin films of water with nanometer resolution. Science 268, 267–269 (1995).
Xu, K., Cao, P. & Heath, J. R. Graphene visualizes the first water adlayers on mica at ambient conditions. Science 329, 1188–1191 (2010).
Michaelides, A. & Morgenstern, K. Ice nanoclusters at hydrophobic metal surfaces. Nat. Mater. 6, 597–601 (2007).
pubmed: 17572679
Carrasco, J., Hodgson, A. & Michaelides, A. A molecular perspective of water at metal interfaces. Nat. Mater. 11, 667–674 (2012).
pubmed: 22825022
Gerrard, N., Gattinoni, C., McBride, F., Michaelides, A. & Hodgson, A. Strain relief during ice growth on a hexagonal template. J. Am. Chem. Soc. 141, 8599–8607 (2019).
pubmed: 31023010
pmcid: 6543506
Ma, R. et al. Atomic imaging of the edge structure and growth of a two-dimensional hexagonal ice. Nature 577, 60–63 (2020).
pubmed: 31894149
Murray, B. J., O’Sullivan, D., Atkinson, J. D. & Webb, M. E. Ice nucleation by particles immersed in supercooled cloud droplets. Chem. Soc. Rev. 41, 6519–6554 (2012).
pubmed: 22932664
Atkinson, J. D. et al. The importance of feldspar for ice nucleation by mineral dust in mixed-phase clouds. Nature 498, 355–358 (2013).
pubmed: 23760484
Holden, M. A. et al. High-speed imaging of ice nucleation in water proves the existence of active sites. Sci. Adv. 5, eaav4316 (2019).
Sosso, G. C. et al. Unravelling the origins of ice nucleation on organic crystals. Chem. Sci. 9, 8077–8088 (2018).
pubmed: 30542556
pmcid: 6238755
Wu, S. et al. Heterogeneous ice nucleation correlates with bulk-like interfacial water. Sci. Adv. 5, eaat9825 (2019).
pubmed: 30993196
pmcid: 6461451
Bai, G., Gao, D., Liu, Z., Zhou, X. & Wang, J. Probing the critical nucleus size for ice formation with graphene oxide nanosheets. Nature 576, 437–441 (2019).
pubmed: 31853083
Lukas, M. et al. Electrostatic interactions control the functionality of bacterial ice nucleators. J. Am. Chem. Soc. 142, 6842–6846 (2020).
pubmed: 32223131
Fitzner, M., Sosso, G. C., Pietrucci, F., Pipolo, S. & Michaelides, A. Pre-critical fluctuations and what they disclose about heterogeneous crystal nucleation. Nat. Commun. 8, 2257 (2017).
pubmed: 29273707
pmcid: 5741629
Bi, Y., Cao, B. & Li, T. Enhanced heterogeneous ice nucleation by special surface geometry. Nat. Commun. 8, 15372 (2017).
pubmed: 28513603
pmcid: 5442314
Sosso, G. C. et al. Crystal nucleation in liquids: open questions and future challenges in molecular dynamics simulations. Chem. Rev. 116, 7078–7116 (2016).
pubmed: 27228560
pmcid: 4919765
Hudait, A. & Molinero, V. Ice crystallization in ultrafine water-salt aerosols: nucleation, ice-solution equilibrium, and internal structure. J. Am. Chem. Soc. 136, 8081–8093 (2014).
pubmed: 24820354
Lupi, L., Peters, B. & Molinero, V. Pre-ordering of interfacial water in the pathway of heterogeneous ice nucleation does not lead to a two-step crystallization mechanism. J. Chem. Phys. 145, 211910 (2016).
pubmed: 28799353
Qiu, Y., Hudait, A. & Molinero, V. How size and aggregation of ice-binding proteins control their ice nucleation efficiency. J. Am. Chem. Soc. 141, 7439–7452 (2019).
pubmed: 30977366
Li, T., Donadio, D. & Galli, G. Ice nucleation at the nanoscale probes no man’s land of water. Nat. Commun. 4, 1887 (2013).
pubmed: 23695681
Lupi, L. et al. Role of stacking disorder in ice nucleation. Nature 551, 218 (2017).
Fitzner, M., Sosso, G. C., Cox, S. J. & Michaelides, A. Ice is born in low-mobility regions of supercooled liquid water. Proc. Natl Acad. Sci. USA 116, 2009–2014 (2019).
pubmed: 30670640
Sanz, E. et al. Homogeneous ice nucleation at moderate supercooling from molecular simulation. J. Am. Chem. Soc. 135, 15008–15017 (2013).
pubmed: 24010583
Espinosa, J. R. et al. Role of salt, pressure, and water activity on homogeneous ice nucleation. J. Phys. Chem. Lett. 8, 4486–4491 (2017).
pubmed: 28876070
Lupi, L., Hudait, A. & Molinero, V. Heterogeneous nucleation of ice on carbon surfaces. J. Am. Chem. Soc. 136, 3156–3164 (2014).
pubmed: 24495074
Lupi, L. & Molinero, V. Does hydrophilicity of carbon particles improve their ice nucleation ability? J. Phys. Chem. A 118, 7330–7337 (2014).
pubmed: 24533525
Fitzner, M., Sosso, G. C., Cox, S. J. & Michaelides, A. The many faces of heterogeneous ice nucleation: Interplay between surface morphology and hydrophobicity. J. Am. Chem. Soc. 137, 13658–13669 (2015).
pubmed: 26434775
Cabriolu, R. & Li, T. Ice nucleation on carbon surface supports the classical theory for heterogeneous nucleation. Phys. Rev. E 91, 052402 (2015).
Cox, S. J., Kathmann, S. M., Slater, B. & Michaelides, A. Molecular simulations of heterogeneous ice nucleation. II. Peeling back the layers. J. Chem. Phys. 142, 184705 (2015).
pubmed: 25978903
Cox, S. J., Kathmann, S. M., Slater, B. & Michaelides, A. Molecular simulations of heterogeneous ice nucleation. I. Controlling ice nucleation through surface hydrophilicity. J. Chem. Phys. 142, 184704 (2015).
pubmed: 25978902
Zielke, S. A., Bertram, A. K. & Patey, G. Simulations of ice nucleation by kaolinite (001) with rigid and flexible surfaces. J. Phys. Chem. B 120, 1726–1734 (2015).
pubmed: 26524230
Sosso, G. C., Tribello, G. A., Zen, A., Pedevilla, P. & Michaelides, A. Ice formation on kaolinite: Insights from molecular dynamics simulations. J. Chem. Phys. 145, 211927 (2016).
pubmed: 28799377
Pedevilla, P., Fitzner, M. & Michaelides, A. What makes a good descriptor for heterogeneous ice nucleation on oh-patterned surfaces. Phys. Rev. B 96, 115441 (2017).
Glatz, B. & Sarupria, S. The surface charge distribution affects the ice nucleating efficiency of silver iodide. J. Chem. Phys. 145, 211924 (2016).
pubmed: 28799343
Metya, A. K., Singh, J. K. & Müller-Plathe, F. Ice nucleation on nanotextured surfaces: the influence of surface fraction, pillar height and wetting states. Phys. Chem. Chem. Phys. 18, 26796–26806 (2016).
pubmed: 27711467
Molinero, V. & Moore, E. B. Water modeled as an intermediate element between carbon and silicon. J. Phys. Chem. B 113, 4008–4016 (2009).
Moore, E. B. & Molinero, V. Structural transformation in supercooled water controls the crystallization rate of ice. Nature 479, 506–508 (2011).
pubmed: 22113691
Haji-Akbari, A. & Debenedetti, P. G. Direct calculation of ice homogeneous nucleation rate for a molecular model of water. Proc. Natl Acad. Sci. USA 112, 10582–10588 (2015).
pubmed: 26240318
Sosso, G. C., Li, T., Donadio, D., Tribello, G. A. & Michaelides, A. Microscopic mechanism and kinetics of ice formation at complex interfaces: Zooming in on kaolinite. J. Phys. Chem. Lett. 7, 2350–2355 (2016).
Zielke, S. A., Bertram, A. K. & Patey, G. N. A molecular mechanism of ice nucleation on model AgI surfaces. J. Phys. Chem. B 119, 9049–9055 (2015).
pubmed: 25255062
Meng, S., Wang, E. & Gao, S. A molecular picture of hydrophilic and hydrophobic interactions from ab initio density functional theory calculations. J. Chem. Phys. 119, 7617–7620 (2003).
Qiu, Y. et al. Ice nucleation efficiency of hydroxylated organic surfaces is controlled by their structural fluctuations and mismatch to ice. J. Am. Chem. Soc. 139, 3052–3064 (2017).
pubmed: 28135412
Bi, Y., Cabriolu, R. & Li, T. Heterogeneous ice nucleation controlled by the coupling of surface crystallinity and surface hydrophilicity. J. Phys. Chem. C. 120, 1507–1514 (2016).
Lundberg, S. M. & Lee, S.-I. A unified approach to interpreting model predictions. in Advances in Neural Information Processing Systems, 4765–4774 (2017).
Hussain, H. et al. Structure of a model TiO
pubmed: 27842073
Li, T., Donadio, D., Russo, G. & Galli, G. Homogeneous ice nucleation from supercooled water. Phys. Chem. Chem. Phys. 13, 19807–19813 (2011).
pubmed: 21989826
Wei, X., Miranda, P. B., Zhang, C. & Shen, Y. Sum-frequency spectroscopic studies of ice interfaces. Phys. Rev. B 66, 085401 (2002).
Pandey, R. et al. Ice-nucleating bacteria control the order and dynamics of interfacial water. Sci. Adv. 2, e1501630 (2016).
pubmed: 27152346
pmcid: 4846457
Sleutel, M., Lutsko, J., Van Driessche, A. E. S., Durán-Olivencia, M. A. & Maes, D. Observing classical nucleation theory at work by monitoring phase transitions with molecular precision. Nat. Commun. 5, 5598 (2014).
pubmed: 25465441
pmcid: 4268696
Maier, S., Lechner, B. A., Somorjai, G. A. & Salmeron, M. Growth and structure of the first layers of ice on Ru(0001) and Pt(111). J. Am. Chem. Soc. 138, 3145–3151 (2016).
Pedevilla, P., Fitzner, M., Sosso, G. C. & Michaelides, A. Heterogeneous seeded molecular dynamics as a tool to probe the ice nucleating ability of crystalline surfaces. J. Chem. Phys. 149, 072327 (2018).
pubmed: 30134662
Breiman, L. Random forests. Mach. Learn. 45, 5–32 (2001).
Reshef, D. N. et al. Detecting novel associations in large data sets. Science 334, 1518–1524 (2011).
pubmed: 22174245
pmcid: 3325791
Chen, T. & Guestrin, C. Xgboost: a scalable tree boosting system. in Proceedings of the 22nd ACM SIGKDD International Conference on Knowledge Discovery and Data Mining, 785–794 (ACM, 2016).
Ben-Hur, A., Horn, D., Siegelmann, H. T. & Vapnik, V. Support vector clustering. J. Mach. Learn. Res. 2, 125–137 (2001).
Bergstra, J. S., Bardenet, R., Bengio, Y. & Kégl, B. Algorithms for hyper-parameter optimization. in Advances in Neural Information Processing Systems, 2546–2554 (2011).
Plimpton, S. Fast parallel algorithms for short-range molecular dynamics. J. Comput. Phys. 117, 1–19 (1995).