Atomistic Simulation of Ice Nucleation on Silver Iodide (0001) Surfaces with Defects

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http://hdl.handle.net/10138/322704

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Vahabpour Roudsari , G , Reischl , B , Pakarinen , O H & Vehkamäki , H 2020 , ' Atomistic Simulation of Ice Nucleation on Silver Iodide (0001) Surfaces with Defects ' , Journal of Physical Chemistry C , vol. 124 , no. 1 , pp. 436-445 . https://doi.org/10.1021/acs.jpcc.9b08502

Title: Atomistic Simulation of Ice Nucleation on Silver Iodide (0001) Surfaces with Defects
Author: Vahabpour Roudsari, Golnaz; Reischl, Bernhard; Pakarinen, Olli Heikki; Vehkamäki, Hanna
Other contributor: University of Helsinki, INAR Physics
University of Helsinki, INAR Physics
University of Helsinki, INAR Physics
University of Helsinki, Institute for Atmospheric and Earth System Research (INAR)

Date: 2020-01-09
Language: eng
Number of pages: 10
Belongs to series: Journal of Physical Chemistry C
ISSN: 1932-7447
DOI: https://doi.org/10.1021/acs.jpcc.9b08502
URI: http://hdl.handle.net/10138/322704
Abstract: Small particles of silver iodide (AgI) are known to have excellent ice nucleating capabilities and have been used in rain seeding applications. It is widely believed that the silver-terminated (0001) surface of beta-AgI acts as a template for the basal plane of hexagonal ice. However, the (0001) surface of ionic crystals with the wurtzite structure is polar and will therefore exhibit reconstructions and defects. Here, we use atomistic molecular dynamics simulations to study how the presence of defects on AgI(0001) affects the rates and mechanism of heterogeneous ice nucleation at moderate supercooling at -10 degrees C. We consider AgI(0001) surfaces exhibiting vacancies, step edges, terraces, and pits and compare them to simulations of the corresponding ideal surface. We find that, while point defects have no significant effect on ice nucleation rates, step edges, terraces, and pits reduce both the nucleation and growth rates by up to an order of magnitude. The reduction of the ice nucleation rate correlates well with the fraction of the surface area around the defects where perturbations of the hydration layer hinder the formation of a critical ice nucleus.
Subject: 116 Chemical sciences
HEXAGONAL ICE
MODEL
WATER
MECHANISM
GROMACS
GROWTH
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