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Issue 44, 2012
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Structure, spectroscopy and dynamics of layered H2O and CO2 ices

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Molecular dynamics simulations of structural, spectroscopic and dynamical properties of mixed water–carbon dioxide (H2O–CO2) ices are discussed over temperature ranges relevant to atmospheric and astrophysical conditions. The simulations employ multipolar force fields to represent electrostatic interactions which are essential for spectroscopic and dynamical investigations. It is found that at the water/CO2 interface the water surface acts as a template for the CO2 component. The rotational reorientation times in both bulk phases agree well with experimental observations. A pronounced temperature effect on the CO2 reorientation time is observed between 100 K and 200 K. At the interface, water reorientation times are nearly twice as long compared to water in the bulk. The spectroscopy of such ices is rich in the far-infrared region of the spectrum and can be related to translational and rotational modes. Furthermore, spectroscopic signatures mediated across the water/CO2 interface are found in this frequency range (around 440 cm−1). These results will be particularly important for new airborne experiments such as planned for SOFIA.

Graphical abstract: Structure, spectroscopy and dynamics of layered H2O and CO2 ices

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Article information

07 Jun 2012
24 Sep 2012
First published
24 Sep 2012

Phys. Chem. Chem. Phys., 2012,14, 15464-15474
Article type

Structure, spectroscopy and dynamics of layered H2O and CO2 ices

M. W. Lee, N. Plattner and M. Meuwly, Phys. Chem. Chem. Phys., 2012, 14, 15464
DOI: 10.1039/C2CP41904A

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