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Title: Mechanism of the Cassie-Wenzel transition via the atomistic and continuum string methods

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.
Authors:
;  [1] ;  [2] ;  [3]
  1. Dipartimento di Ingegneria Meccanica e Aerospaziale, Università di Roma “La Sapienza,” 00184 Rome (Italy)
  2. Institute of Chemical Sciences and Engineering, École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne (Switzerland)
  3. Institut für Theoretische Physik, Georg-August-Universität Göttingen, 37077 Göttingen (Germany)
Publication Date:
OSTI Identifier:
22415512
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 10; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ALGORITHMS; ATOMS; CALCULATION METHODS; DENSITY; FREE ENERGY; INTERFACES; PHASE TRANSFORMATIONS; WETTABILITY