ethanol-water density curves

docs/source/user_guide/benchmarks/liquids.rst

@@ -0,0 +1,33 @@
+=================
+Liquids
+=================
+
+Water ethanol density curves
+=======
+
+Summary
+-------
+
+Benchmark of the density of water-ethanol mixtures using NPT MD for different concentrations of ethanol, compare to experiment.
+
+
+Metrics
+-------
+
+1. rms of the density difference.
+2. rms of the excess volume difference.
+3. Location of the minimal excess volume.
+
+
+Data availability
+-----------------
+Input structures:
+Packmol generated
+
+Reference densities:
+From: M. Southard and D. Green, Perry’s Chemical Engineers’ Handbook, 9th Edition. McGraw-Hill Education, 2018.
+
+Computational cost
+------------------
+
+Very high - 1 ns of NPT MD on about 120 water/ethanol molecules, 7 times per model.