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Center for Nonlinear Studies |
Liquid water confined between hydrophobic objects of sufficient size becomes metastable with respect to its vapor at separations smaller than a critical drying distance. Hydrophobically-induced evaporation has been proposed as a general mechanism underlying hydrophobic self-assembly and is thought to play an integral role in certain biophysical phenomena such as protein-ligand binding and ion channel gating. Macroscopic thermodynamic arguments predicting this critical distance, and nearly all molecular simulations of this phenomenon, have been restricted to the limit of perfectly rigid confining materials. However, no material is perfectly rigid, and it is of interest to account for this fact in both theoretical and in silico analyses. Here, we present the results of thermodynamic theory [1] as well as molecular simulations combined with rare-event sampling techniques [2], which suggest that the thermodynamics and kinetics of hydrophobically-induced evaporation are very sensitive to the mechanical properties of the confining material. These results suggest that subtle changes in flexibility can induce switch-like responses in systems where conformation is coupled to internal hydration.
Host: Angel Garcia