Molecular dynamics simulations of the ice temperature dependence of water ice photodesorption
arXiv:1005.3617 · doi:10.1063/1.3422213
Abstract
The ultraviolet (UV) photodissociation of amorphous water ice at different ice temperatures is investigated using molecular dynamics (MD) simulations and analytical potentials. Previous MD calculations of UV photodissociation of amorphous and crystalline water ice at 10 K [S. Andersson et al., J. Chem. Phys. 124, 064715 (2006)] revealed -for both types of ice- that H atom, OH, and H2O desorption are the most important processes after photoexcitation in the uppermost layers of the ice. Water desorption takes place either by direct desorption of recombined water, or when, after dissociation, an H atom transfers part of its kinetic energy to one of the surrounding water molecules which is thereby kicked out from the ice. We present results of MD simulations of UV photodissociation of amorphous ice at 10, 20, 30, and 90 K in order to analyze the effect of ice temperature on UV photodissociation processes. Desorption and trapping probabilities are calculated for photoexcitation of H2O in the top four monolayers and the main conclusions are in agreement with the 10 K results: desorption dominates in the top layers, while trapping occurs deeper in the ice. The hydrogen atom photodesorption probability does not depend on ice temperature, but OH and H2O photodesorption probabilities tend to increase slightly (~30%) with ice temperature. We have compared the total photodesorption probability (OH+H2O) with the experimental total photodesorption yield, and in both cases the probabilities rise smoothly with ice temperature. The experimental yield is on average 3.8 times larger than our theoretical results, which can be explained by the different time scales studied and the approximations in our model.
arXiv comment39 pages, 6 figures
References in corpus (15)
- Formation of methyl formate and other organic species in the warm-up phase of hot molecular cores
- Competing quantum effects in the dynamics of a flexible water model
- Water, O2 and Ice in Molecular Clouds
- The c2d Spitzer Spectroscopic Survey of Ices Around Low-Mass Young Stellar Objects: I. H2O and the 5-8 um Bands
- Photodesorption of Ices II: H2O and D2O
- A 3-5 micron VLT spectroscopic survey of embedded young low mass stars I: Structure of the CO ice
- Photodesorption of water ice: a molecular dynamics study
- Spatial mapping of ices in the Oph-F core: A direct measurement of CO depletion and the formation of CO2
- Molecular dynamics study of photodissociation of water in crystalline and amorphous ice
- Spitzer IRS Observations of Class I/II Objects in Taurus: Composition and Thermal History of the Circumstellar Ices
- Water in the envelopes and disks around young high-mass stars
- Gas phase water in the surface layer of protoplanetary disks
- Evolution of the structure of amorphous ice - from low-density amorphous (LDA) through high-density amorphous (HDA) to very high-density amorphous (VHDA) ice
- Quantum contributions in the ice phases: the path to a new empirical model for water -- TIP4PQ/2005
- Photodissociation of water in crystalline ice: a molecular dynamics study
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