In the event of a nuclear detonation, the need for rapid analysis capabilities will be paramount. In response to this need, a number of groups have begun to develop gas phase separation capabilities in an effort to bypass the current liquid separations. To develop methods for gas phase separations, it is required that the thermodynamic values for entropy and enthalpy are well known such that retention times for the species of interest can be predicted. The described project highlights a two-fold approach where the values for entropy and enthalpy of adsorption/desorption can be indirectly determined using thermogravimetric analysis. The second thrust utilizes current computational techniques which provide structural and thermochemical descriptions whereby the values for entropy and enthalpy of adsorption can be estimated without experimental measurements. This work represents an important merger between the computational f-element efforts and applied gas phase separations. This work will highlight how current computational techniques and other theoretical efforts contribute to better understanding of experimental parameters, which will serve to improve the response time in the unlikely event of a nuclear detonation.

Comparison of experimental and computation thermodynamic parameters in lanthanide materials

252nd National Meeting (2016)

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