Molecular dynamics simulation of nanobubble nucleation on rough surfaces

被引:34
作者
Liu, Yawei [1 ]
Zhang, Xianren [1 ]
机构
[1] Beijing Univ Chem Technol, State Key Lab Organ Inorgan Composites, Beijing 100029, Peoples R China
基金
中国国家自然科学基金;
关键词
HYDROPHOBIC SURFACES; WATER; INTERFACE; STABILITY; GROWTH;
D O I
10.1063/1.4981788
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
Here, we study how nanobubbles nucleate on rough hydrophobic surfaces, using long-time standard simulations to directly observe the kinetic pathways and using constrained simulations combined with the thermodynamic integration approach to quantitatively evaluate the corresponding free energy changes. Both methods demonstrate that a two-step nucleation route involving the formation of an intermediate state is thermodynamically favorable: at first, the system transforms from the Wenzel state (liquid being in full contact with the solid surface) to the Cassie state (liquid being in contact with the peaks of the rough surface) after gas cavities occur in the grooves (i.e., theWenzel-to-Cassie transition); then, the gas cavities coalesce and form a stable surface nanobubble with pinned contact lines (i.e., the Cassie-to-nanobubble transition). Additionally, the free energy barriers for the two transitions show opposing dependencies on the degree of surface roughness, indicating that the surfaces with moderate roughness are favorable for forming stable surface nanobubbles. Moreover, the simulation results also reveal the coexistence and transition between the Wenzel, Cassie, and nanobubble states on rough surfaces. Published by AIP Publishing.
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页数:5
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