Table 1 MIVM+Calorimetry+AIMD and previously determined experimental parameters used to estimate the ΔHmix of LaCl3 in LiCl-KCl eutectic through equation 1 (black dashed and gray solid curves 1 in Fig. 1)

From: A hybrid calorimetry-simulation model of mixing enthalpy for molten salt

Parameter

Value

Z1a

8.76

Z2a

8.39b

Vm1c 55

70.27 cm3/mol

Vm2c 55

32.51 cm3/mol

B12a

1.11

B21a

1.09

B12d

1.38

B21d

1.04

B12e

1.48 ± 0.02

B21e

0.98 ± 0.02

  1. aObtained from PBE+U AIMD in this study.
  2. bAveraged value.
  3. cExperimentally obtained in previous studies.
  4. dValues used for reproducing ΔHmix from MIVM+Calorimetry+AIMD.
  5. eValues obtained through regression fitting of experimental ΔHmix by MIVM+calorimetry.
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