Jump to main content
Jump to site search
Access to RSC content Close the message box

Continue to access RSC content when you are not at your institution. Follow our step-by-step guide.


Issue 44, 2012
Previous Article Next Article

Structure, spectroscopy and dynamics of layered H2O and CO2 ices

Author affiliations

Abstract

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

Back to tab navigation

Article information


Submitted
07 Jun 2012
Accepted
24 Sep 2012
First published
24 Sep 2012

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

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

Social activity

Search articles by author

Spotlight

Advertisements