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

Table 3.

The decane-water interfacial tensions calculated using a combination of various force fields. Two standard errors of the mean are presented in parentheses. Experimental values are averaged from Zeppieri et al.61, Goebel & Lunkenheimer62 and Aveyard & Haydon63.

Oil Model Water Model γ(mN/m) δexpsim(%)
TraPPE-UA TIP4P2005 56.7 (1.7)  + 8
TraPPE-UA TIP4P2005* 54.2 (1.0)  + 3
CGenFF SPC/E 55.3 (1.2)  + 5
CGenFF TIP3Pc 48.2 (1.2) 8
CGenFF TIP4P 51.9 (1.8) 1
Experiment 52.5 (0.6)