ethanol-water density curves #352
Description
Summary
Benchmark of the density of water-ethanol mixtures using NPT MD, compares to experiment.
Metrics:
rms of the density difference.
rms of the difference after subtracting linear interpolation between pure water and ethanol.
Location of the minimal density after subtracting linear interpolation between pure water and ethanol.
Interactive features
parity plot of density difference with reference
Category
Physicality?
I am considering adding a liquids category but it probably fits an existing one.
Data availability
Experimental data added to repository.
From: M. Southard and D. Green, Perry’s Chemical Engineers’ Handbook, 9th Edition. McGraw-Hill Education, 2018.
Computational cost
High - about 10-100 ps of NPT MD on about 120 water/ethanol molecules, 7 times per model.
Additional context
Similar to section A.17 in the mace-mp0 paper.
May do some more metrics if time permits and I can find reference data.
Possibly not related to the density if that is ok.