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

被引：37
作者：
Giacomello, Alberto [1 ,4 ]
Meloni, Simone [2 ]
Mueller, Marcus [3 ]
Casciola, Carlo Massimo [1 ]
机构：
[1] Univ Roma La Sapienza, Dipartimento Ingn Meccan & Aerospaziale, I-00184 Rome, Italy
[2] Ecole Polytech Fed Lausanne, Inst Chem Sci & Engn, CH-1015 Lausanne, Switzerland
[3] Univ Gottingen, Inst Theoret Phys, D-37077 Gottingen, Germany
[4] Max Planck Inst Intelligente Syst, D-70569 Stuttgart, Germany
来源：
JOURNAL OF CHEMICAL PHYSICS | 2015年 / 142卷 / 10期
基金：
欧洲研究理事会;
关键词：
FREE-ENERGY; SURFACES; STATES;
D O I：
10.1063/1.4913839
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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.
引用
收藏
页数：11
相关论文
共 30 条
[1]   The Salvinia Paradox: Superhydrophobic Surfaces with Hydrophilic Pins for Air Retention Under Water [J].
Barthlott, Wilhelm ;
Schimmel, Thomas ;
Wiersch, Sabine ;
Koch, Kerstin ;
Brede, Martin ;
Barczewski, Matthias ;
Walheim, Stefan ;
Weis, Aaron ;
Kaltenmaier, Anke ;
Leder, Alfred ;
Bohn, Holger F. .
ADVANCED MATERIALS, 2010, 22 (21) :2325-2328
[2]   PLUMED: A portable plugin for free-energy calculations with molecular dynamics [J].
Bonomi, Massimiliano ;
Branduardi, Davide ;
Bussi, Giovanni ;
Camilloni, Carlo ;
Provasi, Davide ;
Raiteri, Paolo ;
Donadio, Davide ;
Marinelli, Fabrizio ;
Pietrucci, Fabio ;
Broglia, Ricardo A. ;
Parrinello, Michele .
COMPUTER PHYSICS COMMUNICATIONS, 2009, 180 (10) :1961-1972
[3]   FREE ENERGY OF A NONUNIFORM SYSTEM .1. INTERFACIAL FREE ENERGY [J].
CAHN, JW ;
HILLIARD, JE .
JOURNAL OF CHEMICAL PHYSICS, 1958, 28 (02) :258-267
[4]   Collapse and Reversibility of the Superhydrophobic State on Nanotextured Surfaces [J].
Checco, Antonio ;
Ocko, Benjamin M. ;
Rahman, Atikur ;
Black, Charles T. ;
Tasinkevych, Mykola ;
Giacomello, Alberto ;
Dietrich, Siegfried .
PHYSICAL REVIEW LETTERS, 2014, 112 (21)
[5]   Modeling droplets on superhydrophobic surfaces: Equilibrium states and transitions [J].
Dupuis, A ;
Yeomans, JM .
LANGMUIR, 2005, 21 (06) :2624-2629
[6]   Pressure effects on water slippage over silane-coated rough surfaces: pillars and holes [J].
Gentili, D. ;
Bolognesi, G. ;
Giacomello, A. ;
Chinappi, M. ;
Casciola, C. M. .
MICROFLUIDICS AND NANOFLUIDICS, 2014, 16 (06) :1009-1018
[7]   Geometry as a Catalyst: How Vapor Cavities Nucleate from Defects [J].
Giacomello, Alberto ;
Chinappi, Mauro ;
Meloni, Simone ;
Casciola, Carlo Massimo .
LANGMUIR, 2013, 29 (48) :14873-14884
[8]   Metastable Wetting on Superhydrophobic Surfaces: Continuum and Atomistic Views of the Cassie-Baxter-Wenzel Transition [J].
Giacomello, Alberto ;
Chinappi, Mauro ;
Meloni, Simone ;
Casciola, Carlo Massimo .
PHYSICAL REVIEW LETTERS, 2012, 109 (22)
[9]   Cassie-Baxter and Wenzel States on a Nanostructured Surface: Phase Diagram, Metastabilities, and Transition Mechanism by Atomistic Free Energy Calculations [J].
Giacomello, Alberto ;
Meloni, Simone ;
Chinappi, Mauro ;
Casciola, Carlo Massimo .
LANGMUIR, 2012, 28 (29) :10764-10772
[10]   Coexistence and transition between Cassie and Wenzel state on pillared hydrophobic surface [J].
Koishi, Takahiro ;
Yasuoka, Kenji ;
Fujikawa, Shigenori ;
Ebisuzaki, Toshikazu ;
Zeng, Xiao Cheng .
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2009, 106 (21) :8435-8440
123