Photodesorption of water ice: a molecular dynamics study

TL;DR

This study uses molecular dynamics simulations to quantify the efficiency and mechanisms of water ice photodesorption caused by UV radiation, relevant to interstellar chemistry.

Contribution

It provides the first detailed quantitative analysis of water ice photodesorption efficiencies and mechanisms using classical molecular dynamics at interstellar conditions.

Findings

Desorption probability per UV photon is 0.5-1% in top monolayers.

Main removal mechanism involves desorption of H and OH fragments.

Total H2O removal probability is 2-3% per photon in top layers.

Abstract

Absorption of ultraviolet radiation by water ice coating interstellar grains can lead to dissociation and desorption of the ice molecules. These processes are thought to be important in the gas-grain chemistry in molecular clouds and protoplanetary disks, but very few quantitative studies exist. We compute the photodesorption efficiencies of amorphous water ice and elucidate the mechanisms by which desorption occurs. Classical molecular dynamics calculations were performed for a compact amorphous ice surface at 10 K thought to be representative of interstellar ice. Dissociation and desorption of H2O molecules in the top six monolayers are considered following absorption into the first excited electronic state with photons in the 1300-1500 Angstrom range. The trajectories of the H and OH photofragments are followed until they escape or become trapped in the ice. The probability for H2O desorption per absorbed UV photon is 0.5-1% in the top three monolayers, then decreases to 0.03% in the next two monolayers, and is negligible deeper into the ice. The main H2O removal mechanism in the top two monolayers is through separate desorption of H and OH fragments. Removal of H2O molecules from the ice, either as H2O itself or its products, has a total probability of 2-3% per absorbed UV photon in the top two monolayers. In the third monolayer the probability is about 1% and deeper into the ice the probability of photodesorption falling to insignificant numbers. The probability of any removal of H2O per incident photon is estimated to be 3.7x10^-4, with the probability for photodesorption of intact H2O molecules being 1.4x10^-4 per incident photon. When no desorption occurs, the H and OH products can travel up to 70 and 60 Angstroms inside or on top of the surface during which they can react with other species.