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. 2021 Apr 9;66(5):2071–2087. doi: 10.1021/acs.jced.1c00020

Table 2. Mixture Compositions of Saturated Hydrogen–Water Mixtures Obtained from VLE Simulations Using the Marx99 and TIP3P100 Force Fields.

T (K) P (bar) yH2 yH2O
423.15 50.00 0.862 0.138
423.15 80.00 0.914 0.086
423.15 100.00 0.928 0.072
423.15 300.00 0.975 0.025
423.15 500.00 0.984 0.016
423.15 800.00 0.990 0.010
423.15 1000.00 0.992 0.008
366.48 10.00 0.892 0.108
366.48 50.00 0.978 0.022
366.48 80.00 0.986 0.014
366.48 100.00 0.989 0.011
366.48 300.00 0.996 0.004