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. 2018 Jan 10;8:352. doi: 10.1038/s41598-017-18633-y

Table 1.

The surface tensions, liquid densities and interfacial widths of the decane-vapour interface at 293.15 K using various force fields. Two standard errors of the mean are presented in parentheses. Experimental datum has been reproduced from the NIST standard reference database51.

Oil Model γ δexpsim ρ l Δ
(mN/m) (%) (g/cm3) (Å)
TraPPE-UA 22.6 (0.4) −5 729.8 6.0
CGenFF 25.7 (1.6)  + 8 741.5 5.6
OPLS-AA 22.6 (0.4) −5 730.3 5.9
Experiment51 23.823 730.33