Molecular dynamics simulations of CO2 formation in interstellar ices

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In dense interstellar clouds where new stars and planets are formed, small dust particles of micrometer silicates are covered by ice mantles, mainly consisting of H2O and also of CO, CO2, CH4 and other molecules. A high flux of UV photons can produce several photodissociative events. Previous MD calculations of H2O ice at Tice=10-90 K show that the photodesorption of H while OH remains trapped is the main outcome following photoexcitation in the first three monolayers (MLs). On the other hand, the H and OH photofragments released following photoexcitation deeper in the ice recombine or are trapped at separate positions, and can then react with other species in the ice. We hope to present results of MD calculations performed to study the photoinduced reaction of OH with CO through photodissociation of H2O in an amorphous COad - H2O ice at 10 K. This reaction pathway is supposed to be a principle route to form CO2 in interstellar ices.

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