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. 2016 Mar 8;113(16):E2224–E2230. doi: 10.1073/pnas.1513659113

Fig. S2.

Fig. S2.

Excess chemical potential of a spherical hydrophobic solute as a function of its perpendicular displacement z from the air–water interface. z corresponds to bulk vapor, z to bulk liquid, and z=0 to the Gibbs dividing surface between the two coexisting phases. Data are shown for atomistic simulations, for the LCW-inspired coarse-grained model of Eq. 5 (with T>TR parameters ϵ/T=1.35, δ=1.84 Å), and for the estimate in Eq. 10 based on a completely quiescent interface. This solute excludes the center of each water molecule from a sphere of radius R=5 Å (as shown in the inset schematic). In addition, we show data for an Ising lattice gas with T>TR. Because it is not possible to implement truly spherical solute in the simple lattice gas system, we used a cubic solute with side length 7.24 Å, so that the surface area is equal to that of the R=5 Å sphere.