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Using a direct simulation Monte Carlo approach to model collisions in a buffer gas cell

par Doppelbauer, M. J.;Schullian, O.;Loreau, Jérôme ;Vaeck, Nathalie ;Van der Avoird, Ad;Rennick, C.J.;Softley, Tim;Heazlewood, B.
Référence The Journal of Chemical Physics
Publication Publié, 2017-01

Article révisé par les pairs

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Résumé :

A direct simulation Monte Carlo (DSMC) method is applied to model collisions between He buffer gas atoms and ammonia molecules within a buffer gas cell. State-to-state cross sections, calculated as a function of the collision energy, enable the inelastic collisions between He and NH3 to be considered explicitly. The inclusion of rotational-state-changing collisions affects the translational temperature of the beam, indicating that elastic and inelastic processes should not be considered in isolation. The properties of the cold molecular beam exiting the cell are examined as a function of the cell parameters and operating conditions; the rotational and translational energy distributions are in accord with experimental measurements. The DSMC calculations show that thermalisation occurs well within the typical 10-20 mm length of many buffer gas cells, suggesting that shorter cells could be employed in many instances - yielding a higher flux of cold molecules.