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For convenience, we have modeled the -O- moiety in our simulations by employing the parameters for -S- (using model II) from ref 21.
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In past work, Klein (see ref 20) had suggested that solvents which had high contact angles would spontaneously self-assemble into drops on the solid surface. The contact angle of the drop of liquid with the substrate could then be determined through standard geometry. In our simulations we do observe the solvent self-assembling into a drop in all cases where non-zero contact angles are predicted. However, the drop shapes show fluctuations too large to allow accurate estimates of contact angles. Consequently, this methodology (ref 20) does not appear to be appropriate in the context where one deals with relatively small contact angles.
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