A quantum-chemical study of the interaction of the water molecule with silver iodide surface clusters

Volkov, V. B.; Zhogolev, D. A.; Bakhanova, R.A.; Kiselev, V.

doi:10.1016/0009-2614(76)80753-1

Cited by 5 publications

(2 citation statements)

References 9 publications

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“…On both the silver and iodide exposed β-AgI(0001) faces, water forms hexagonal rings (Figure A and B). This finding is consistent with previous studies that have shown that the β-AgI(0001) surface is effective at organizing water molecules on its surface into hexagonal rings. ,− …”

Section: Resultssupporting

confidence: 93%

A Molecular Mechanism of Ice Nucleation on Model AgI Surfaces

2014

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Heterogeneous ice nucleation at solid surfaces is important in many physical systems including the Earth's atmosphere. AgI is one of the best ice nucleating agents known; however, why AgI is such an effective ice nucleus is unclear. Using molecular dynamics simulations, we show that a good lattice match between ice and a AgI surface is insufficient to predict the ice nucleation ability of the surface. Seven faces modeled to represent surfaces of both β-AgI and γ-AgI, each having a good lattice match with hexagonal and/or cubic ice, are considered, but ice nucleation is observed for only three. Our model simulations clearly show that the detailed atomistic structure of the surface is of crucial importance for ice nucleation. For example, when AgI is cleaved along certain crystal planes two faces result, one with silver ions and the other with iodide ions exposed as the outermost layer. Both faces have identical lattice matches with ice, but in our simulations ice nucleation occurred only at silver exposed surfaces. Moreover, although hexagonal ice is often the only polymorph of ice considered in discussions of heterogeneous ice nucleation, cubic ice was frequently observed in our simulations. We demonstrate that one possible mechanism of ice nucleation by AgI consists of particular AgI surfaces imposing a structure in the adjacent water layer that closely resembles a layer that exists in bulk ice (hexagonal or cubic). Ice nucleates at these surfaces and grows almost layer-by-layer into the bulk.

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Section: Resultssupporting

confidence: 93%

A Molecular Mechanism of Ice Nucleation on Model AgI Surfaces

2014

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“…The β phase is the most stable and has a hexagonal unit cell. , The γ phase is metastable and has a cubic unit cell . Most simulation work has focused on the β-AgI(0001) face due to its hexagonal symmetry. − …”

Section: Introductionmentioning

confidence: 99%

Simulations of Ice Nucleation by Model AgI Disks and Plates

2016

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Silver iodide is one of the most effective ice nuclei known. We use molecular dynamics simulations to investigate ice nucleation by AgI disks and plates with radii ranging from 1.15 to 2.99 nm. It is shown that disks and plates in this size range are effective ice nuclei, nucleating bulk ice at temperatures as warm as 14 K below the equilibrium freezing temperature, on simulation time scales (up to a few hundred nanoseconds). Ice nucleated on the Ag exposed surface of AgI disks and plates. Shortly after supercooling an ice cluster forms on the AgI surface. The AgI-stabilized ice cluster fluctuates in size as time progresses, but, once formed, it is constantly present. Eventually, depending on the disk or plate size and the degree of supercooling, a cluster fluctuation achieves critical size, and ice nucleates and rapidly grows to fill the simulation cell. Larger AgI disks and plates support larger ice clusters and hence can nucleate ice at warmer temperatures. This work may be useful for understanding the mechanism of ice nucleation on nanoparticles and active sites of larger atmospheric particles.

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A CNDO/2 study of the geometric and electronic structure of the aquo complexes of Br? and I? ions

Volkov

Zhogolev

1978

Theor Exp Chem

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A quantum-chemical study of the interaction of the water molecule with silver iodide surface clusters

Cited by 5 publications

References 9 publications

A Molecular Mechanism of Ice Nucleation on Model AgI Surfaces

A Molecular Mechanism of Ice Nucleation on Model AgI Surfaces

Simulations of Ice Nucleation by Model AgI Disks and Plates

A CNDO/2 study of the geometric and electronic structure of the aquo complexes of Br? and I? ions

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