Structure, spectroscopy and dynamics of layered H2O and CO2 ices

Title
Structure, spectroscopy and dynamics of layered H2O and CO2 ices
Author(s)
이명원Meuwly, Markus[Meuwly, Markus]Plattner, Nuria[Plattner, Nuria]
Keywords
MICROPOROUS AMORPHOUS ICE; INFRARED-SPECTRA; LABORATORY SPECTRA; OPTICAL-CONSTANTS; CARBON-DIOXIDE; IR-SPECTRA; WATER ICE; FAR-IR; SURFACES; ENVIRONMENTS
Issue Date
201210
Publisher
ROYAL SOC CHEMISTRY
Citation
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, v.14, no.44, pp.15464 - 15474
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.
URI
http://hdl.handle.net/YU.REPOSITORY/27090http://dx.doi.org/10.1039/c2cp41904a
ISSN
1463-9076
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기초교육대학 > 교양학부 > Articles
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