HF/SbF5 mixture #379
Description
Summary
Benchmark against experimental data of liquid superacid mixtures composed by HF + SbF5.
The first test compares the reproduced density as a function of % of SbF5. Ideally, it consists in NPT simulation of pure HF, pure Sbf5, and 1 or 2 mixtures.
The second test compares the reproduced structure factor S(q). It consists in two NVT simulation of pure HF and pure SbF5.
Interactive features
plots of density and S(q), showing simulated vs experiment
Category
liquid/density and liquid/structure_factors
or
superacids/HF-SbF5
Data availability
Experimental data reported in publications
Computational cost
High
100 ps for density (3/4 NPT per model)
50 for S(q) (2 simulations per model)