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Theoretical study of xenon adsorption in UO2 nanoporous matrices

We present a theoretical study of xenon incorporation in UO2 nanocavities, by means of Grand Canonical Monte Carlo calculations based on semi-empirical potentials. We first characterize the reconstruction of the matrix around an empty cavity which leads to a stoechiometry change from UO2 to UO in this region. Then, we determine xenon adsorption isotherms which exhibit an abrupt transition from a dilute phase to a dense one and an increase in the density of the latter phase as a function of temperature. This last result is attributed to a vibrational entropy effect by means of a mean field analysis. Finally, the pressure calculation inside the bubble proves the limitations of the usual mesoscopic models based on gas state behaviour.