Table 2:

Designation and model parameters for simulations of water/hexadecane slabs.

System	Number of Molecules
	Water Model	Water	Hexadecane	Ethane	Dispersion Method
${\text{Wat}}_{1\times }^{\text{TIP}3\text{P}}\text{Hexd}{}_{1\times }-[\text{Cut}]$a	TIP3P	2159	126	0	Force-switch Cutoff
${\text{Wat}}_{1\times }^{\text{TIP}3\text{P}}\text{Hexd}{}_{1\times }-[\text{LR}]$a	TIP3P	2159	126	0	LJ-PME
${\text{Wat}}_{1\times }^{\text{TIP}3\text{P}}\text{Hexd}{}_{2\times }-[\text{Cut}]$a	TIP3P	2159	252	0	Force-switch Cutoff
${\text{Wat}}_{1\times }^{\text{TIP}3\text{P}}\text{Hexd}{}_{2\times }-[\text{LR}]$a	TIP3P	2159	252	0	LJ-PME
${\text{Wat}}_{2\times }^{\text{TIP}3\text{P}}\text{Hexd}{}_{1\times }-[\text{Cut}]$a	TIP3P	4318	126	0	Force-switch Cutoff
${\text{Wat}}_{2\times }^{\text{TIP}3\text{P}}\text{Hexd}{}_{1\times }-[\text{LR}]$a	TIP3P	4318	126	0	LJ-PME
${\text{Wat}}_{1\times }^{\text{TIP}4\text{P}-\text{Ew}}{\text{Hexd}}_{1\times }-[\text{Cut}]$a	TIP4P-Ew	2159	126	0	Force-switch Cutoff
${\text{Wat}}_{1\times }^{\text{TIP}4\text{P}-\text{Ew}}{\text{Hexd}}_{1\times }-[\text{LR}]$a	TIP4P-Ew	2159	126	0	LJ-PME
${\text{Wat}}_{1\times }^{\text{TIP}3\text{P}}\text{Hexd}{}_{1\times }\text{Eth}-\text{[Cut]}$a	TIP3P	2159	126	10	Force-switch Cutoff
${\text{Wat}}_{1\times }^{\text{TIP}3\text{P}}\text{Hexd}{}_{1\times }\text{Eth}-\text{[LR]}$a	TIP3P	2159	126	10	LJ-PME

^a[Cut] denotes simulations using a force-switch cutoff, while [LR] denotes simulations using long-range LJ interactions via LJ-PME. The subscript “2×” represents doubled sizes of the water (Wat) and hexadecane (Hexd) phases, while “1×” refers to the original size, i.e. 2159 water and 126 hex adecane molecules.