Fig. 1: Experimentally and computationally obtained ΔH_mix in the present work.

Closed black and open black circular data correspond to the experimental ΔH_mix values obtained through the continuous (ΔH_cd) and physical mixture drop (ΔH_pd) methods at 873 K; and the open black cubic data represent experimentally obtained ΔH_mix values through ΔH_pd at 1133 K. Dotted green and blue curves and data represent the direct computation of ΔH_mix from PIM-MD (NPT) and AIMD (NVT), respectively. Dotted red curve represents the ΔH_mix curve obtained based on the MIVM+AIMD model. Dotted black curve represents the MIVM regression fit of the experimental data with B₁₂ and B₂₁ as free parameters. Gray solid curve represents the ΔH_mix curve obtained by AIMD using MIVM and experimentally benchmarked B₁₂ and B₂₁ parameters, so the MIVM+Calorimetry+AIMD approach.