. Author manuscript; available in PMC: 2019 Feb 13.

Published in final edited form as: J Chem Theory Comput. 2018 Jan 9;14(2):948–958. doi: 10.1021/acs.jctc.7b00948

Table 3.

Hexadecane Simulation Averages and Standard Errors for Density ( $ρ$ ), Isothermal Compressibility ( $β_{T}$ ), Sheer Viscosity ( $η$ ), Surface Tension ( $γ$ ), and Translational Diffusion $(D)$ at Various Biological Temperatures

		Temperature (K)			Average deviation from Exp.

		303.15	310.15	323.15
$ρ [g / mL]$	C36	0.7483 ± 0.0001	0.7416 ± 0.0001	0.7289 ± 0.0001	−2.7 %
	C36, LJ-PME	0.7654 ± 0.0003	0.7593 ± 0.0001	0.7481 ± 0.0001	−0.40 %
	Drude	0.7544 ± 0.0002	0.7483 ± 0.0003	0.7375 ± 0.0001	−1.8 %
	Drude, LJ-PME	0.7620 ± 0.0002	0.7564 ± 0.0001	0.7460 ± 0.0002	−0.70 %
	Drude, LRC	0.7649 ± 0.0002	0.7591 ± 0.0001	0.7490 ± 0.0002	−0.40 %
	Exp.⁵⁷	0.7665	0.7617^*	0.7528

$β_{T}$	C36	12.48 ± 0.12	13.16 ± 0.11	14.40 ± 0.09	41 %
$[10^{- 10} m^{2} / N]$	C36, LJ-PME	10.04 ± 0.16	10.48 ± 0.22	11.35 ± 0.20	13 %
	Drude	9.99 ± 0.35	9.99 ± 0.31	11.94 ± 0.46	12 %
	Drude, LJ-PME	8.78 ± 0.14	9.49 ± 0.15	10.22 ± 0.16	0.60 %
	Drude, LRC	8.51 ± 0.17	9.11 ± 0.23	9.68 ± 0.25	−3.7 %
	Exp.⁵⁷	8.896	9.307^*	10.059

$η [cP]$	C36	2.16 ± 0.06	1.89 ± 0.14	1.47 ± 0.03	−22 %
	C36, LJ-PME	2.55 ± 0.13	2.05 ± 0.12	1.81 ± 0.07	−8.4 %
	Drude	2.37 ± 0.08	2.22 ± 0.11	1.80 ± 0.13	−8.4 %
	Drude, LJ-PME	2.70 ± 0.20	2.52 ± 0.10	1.95 ± 0.20	2.6 %
	Drude, LRC	3.07 ± 0.32	2.34 ± 0.30	2.08 ± 0.26	6.8 %
	Exp.⁵⁷	2.766	2.388^*	1.866

$γ [dyn / cm]$	C36	18.03 ± 0.49	16.86 ± 0.68	16.74 ± 0.67	−34.6 %
	C36, LJ-PME	24.79 ± 0.80	22.77 ± 0.72	19.73 ± 0.60	−18.6 %
	Drude	21.97 ± 0.41	21.89 ± 0.33	20.58 ± 0.26	−17.2 %
	Drude, LJ-PME	27.74 ± 0.56	26.26 ± 0.57	25.06 ± 0.42	1.60 %
	Exp.⁵⁷	26.7	26.1^*	25.0

D [10⁻⁶ cm²/s]	C36	5.48 ± 0.03	6.41 ± 0.04	8.47 ± 0.08	34 %
	C36, LJ-PME	4.16 ± 0.04	4.95 ± 0.05	6.53 ± 0.08	3.0 %
	Drude	4.81 ± 0.03	5.77 ± 0.07	7.45 ± 0.06	1.8 %
	Drude, LJ-PME	4.30 ± 0.01	5.02 ± 0.05	6.63 ± 0.10	5.0 %
	Exp.⁵⁸			6.32

Values at 310.15 K interpolated with a polynomial fit.

In agreement with previous work,^{24, 41} the influence of long-range LJ terms on surface tensions of alkanes is large. For the cutoffs used here, γ is increased 18–37% for C36 and 20–26% for Drude, depending on the temperature.