Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 142, Issue 10, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4913839
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Funding
- European Research Council under the European Union/ERC [339446]
- MIUR-FIRB [RBFR10ZUUK]
- [SFB 803]
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The string method is a general and flexible strategy to compute the most probable transition path for an activated process (rare event). We apply here the atomistic string method in the density field to the Cassie-Wenzel transition, a central problem in the field of superhydrophobicity. We discuss in detail the mechanism of wetting of a submerged hydrophobic cavity of nanometer size and its dependence on the geometry of the cavity. Furthermore, we analyze the algorithmic analogies between the continuum interface string method and CREaM [Giacomello et al., Phys. Rev. Lett. 109, 226102 (2012)], a method inspired by the string that allows for a faster and simpler computation of the mechanism and of the free-energy profiles of the wetting process. (C) 2015 AIP Publishing LLC.
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