期刊
ACS NANO
卷 5, 期 9, 页码 6834-6842出版社
AMER CHEMICAL SOC
DOI: 10.1021/nn2005393
关键词
contact angle; hysteresis; Wenzel and Cassie states; nanopillared surface; molecular dynamics simulation
类别
资金
- Asahi Glass Foundation
- U.S. NSF [EPS-1010674, CBET-1066947]
- ARL [W911-NF1020099]
- Directorate For Engineering
- Div Of Chem, Bioeng, Env, & Transp Sys [1066947] Funding Source: National Science Foundation
- EPSCoR
- Office Of The Director [1010674] Funding Source: National Science Foundation
We perform large-scale molecular dynamics simulations to measure the contact-angle hysteresis for a nanodroplet of water placed on a nanopillared surface. The water droplet can be in either the Cassie state (droplet being on top of the nanopillared surface) or the Wenzel state (droplet being in contact with the bottom of nanopillar grooves). To measure the contact-angle hysteresis In a quantitative fashion, the molecular dynamics simulation is designed such that the number of water molecules in the droplets can be systematically varied, but the number of base nanopillars that are in direct contact with the droplets is fixed. We find that the contact-angle hysteresis for the droplet in the Cassie state is weaker than that in the Wenzel state. This conclusion Is consistent with the experimental observation. We also test a different definition of the contact-angle hysteresis, which can be extended to estimate hysteresis between the Cassie and Wenzel state. The idea is motivated from the appearance of the hysteresis loop typically seen in computer simulation of the first-order phase transition, which stems from the metastability, of a system in different thermodynamic states. Since the initial shape of the droplet can be controlled arbitrarily In the computer simulation, the number of base nanopillars that are in contact with the droplet can be controlled as well. We show that the measured contact-angle hysteresis according to the second definition is indeed very sensitive to the initial shape of the droplet. Nevertheless, the contact-angle hystereses measured based on the conventional and new definition seem converging in the large droplet limit.
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