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

The Journal of Chemical Physics
Alberto GiacomelloCarlo Massimo Casciola

Abstract

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.

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Citations

Jan 2, 2016·Proceedings of the National Academy of Sciences of the United States of America·Alberto GiacomelloSiegfried Dietrich
Jan 3, 2016·The Journal of Chemical Physics·Wenqi Yao, Weiqing Ren
May 4, 2016·Proceedings of the National Academy of Sciences of the United States of America·Suruchi PrakashAmish J Patel
Feb 26, 2016·Soft Matter·Matteo AmabiliCarlo Massimo Casciola
Nov 16, 2017·Proceedings of the National Academy of Sciences of the United States of America·Antonio TintiCarlo Massimo Casciola
Nov 11, 2016·Journal of Physics. Condensed Matter : an Institute of Physics Journal·M AmabiliC M Casciola
Feb 17, 2018·The Journal of Chemical Physics·S MarchioC M Casciola
Jun 25, 2020·Physical Review. E·Swarn Lata SinghS Dietrich
Aug 12, 2017·The Journal of Chemical Physics·Simone MeloniCarlo Massimo Casciola
Jun 25, 2020·Physical Review. E·James F Lutsko, Julien Lam
Nov 7, 2019·Nanoscale·Sara MarchioCarlo Massimo Casciola
Apr 21, 2018·The European Physical Journal. E, Soft Matter·Antonio TintiCarlo Massimo Casciola
Jul 28, 2021·Langmuir : the ACS Journal of Surfaces and Colloids·Liyi BaiJoonkyung Jang
Jan 19, 2021·The Journal of Physical Chemistry. B·Liyang HuangShaohua Chen

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