[1E04-07] Physical Properties of In-core Molten Materials

[1E04] Thermodynamic evaluation of mixing of molten alkali halides by molecular dynamics calculations

*Yuma Sekiguchi¹, Koichi Uozumi², Katsuyuki Kawamura³, Takayuki Terai¹ (1. Univ. of Tokyo, 2. CRIEPI, 3. Tokyo Tech)

Keywords:molecular dynamics calculation, molten salt, enthalpy of mixing

The enthalpy of mixing of alkali halides were estimated by molecular dynamics simulations (MD) for the fundamental research on the behavior of Cs and I in molten alkali halides. The calculations were carried out on the binary systems (LiF-KF, LiCl-KCl, LiCl-LiI, CsCl-CsI) and the quaternary reciprocal systems (Li,Cs//F,I; Li,Cs//Cl,I; K,Cs//F,I; K,Cs//Cl,I) by an MD software “MXDORTO”. The calculated enthalpy values of mixing of binary mixtures such as LiF-KF agreed well with those derived by experimental measurements. As for the pseudo-binary mixtures such as LiF-CsI, the Gibbs free energy of exchange reaction among the alkali halides corresponded with the interaction parameter that was derived from the enthalpy of mixing.