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Issue 29, 2014
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Interactions of adsorbed CO2 on water ice at low temperatures

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Abstract

We present a computational study into the adsorption properties of CO2 on amorphous and crystalline water surfaces under astrophysically relevant conditions. Water and carbon dioxide are two of the most dominant species in the icy mantles of interstellar dust grains and a thorough understanding of their solid phase interactions at low temperatures is crucial for understanding the structural evolution of the ices due to thermal segregation. In this paper, a new H2O–CO2 interaction potential is proposed and used to model the ballistic deposition of CO2 layers on water ice surfaces, and to study the individual binding sites at low coverages. Contrary to recent experimental results, we do not observe CO2 island formation on any type of water substrate. Additionally, density functional theory calculations are performed to assess the importance of induced electrostatic interactions.

Graphical abstract: Interactions of adsorbed CO2 on water ice at low temperatures

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Publication details

The article was received on 15 Apr 2014, accepted on 16 Jun 2014 and first published on 17 Jun 2014


Article type: Paper
DOI: 10.1039/C4CP01622J
Citation: Phys. Chem. Chem. Phys., 2014,16, 15630-15639
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    Interactions of adsorbed CO2 on water ice at low temperatures

    L. J. Karssemeijer, G. A. de Wijs and H. M. Cuppen, Phys. Chem. Chem. Phys., 2014, 16, 15630
    DOI: 10.1039/C4CP01622J

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