Molten Salts from First Principles to Material Properties

Molten Salts from First Principles to Material Properties 

The framework of our study is the potential use of molten salts in the nuclear industry of the future. Interaction potentials were developed for molten fluorides and chlorides including cations with a wide range of valencies (Li , Na+, K+, Rb+, Cs+, Be +, Ca +, Sr +, Ap , La , Zr , Th ) [2-5]. A prerequisite 

Molten Salts Chemistry and Technology, First Edition. Edited by Marcelle Gaime-Escard and Geir Martin Haarberg. 2014 John Wiley Sons, Ltd. Published 2014 by John Wiley Sons, Ltd. 

A realistic model must account not only for the classical electrostatic interaction Ugi, but also for three interactions accounting for the quantum nature of electrons. The exchange-repulsion, or van der Waals repulsion U gp is a consequence of the Pauli principle, while the dispersion (van der Waals attraction) arises from correlated fluctuations of the electrons. Last, the induction term reflects the distortion of the electron density in response to electric fields, including incipient charge transfer associated with bond formation. In molten salts, all these interactions can be taken into account in molecular dynamics (MD) simulations in the framework of the polarizable ion model [1], 

If necessary the process may be iterated, by using the fitted potential to generate a new ionic configuration to input to the ab initio calculation. The resulting potentials may be used in much larger scale MD simulations to obtain the physical properties of interest [3, 9], In the case of simple systems, the force-matching may even be avoided by computing the various interaction terms separately [5], 

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