期刊
ACS NANO
卷 6, 期 3, 页码 2401-2409出版社
AMER CHEMICAL SOC
DOI: 10.1021/nn204661d
关键词
contact angle; water nanodroplet; graphene; boron nitride monolayer; quantum molecular dynamics simulation; supercooled water
类别
资金
- NSF [CBET-1036171, CBET-1066947]
- ARL [W911NF1020099]
- Nebraska Center for Energy Sciences Research
- University of Nebraska's Holland Computing Center
- Div Of Chem, Bioeng, Env, & Transp Sys
- Directorate For Engineering [1066947] Funding Source: National Science Foundation
- Office Of The Director
- EPSCoR [1010674] Funding Source: National Science Foundation
Bom-Oppenheim quantum molecular dynamics (QMD) simulations are performed to investigate wetting, diffusive, and interfacial properties of water nanodroplets in contact with a graphene sheet or a monolayer boron-nitride (BN) sheet. Contact angles of the water nanodroplets on the two sheets are computed for the first time using QMD simulations. Structural and dynamic properties of the water droplets near the graphene or BN sheet are also studied to gain insights into the interfacial interaction between the water droplet and the substrate. QMD simulation results are compared with those from previous classic MD simulations and with the experimental measurements. The QMD simulations show that the graphene sheet yields a contact angle of 87 degrees, while the monolayer BN sheet gives rise to a contact angle of 86 degrees. Hence, like graphene, the monolayer BN sheet is also weakly hydrophobic, even though the BN bonds entail a large local dipole moment. QMD simulations also show that the interfacial water can induce net positive charges on the contacting surface of the graphene and monolayer BN sheets, and such charge induction may affect electronic structure of the contacting graphene in view that graphene is a semimetal. Contact angles of nanodroplets of water in a supercooled state on the graphene are also computed. It is found that under the supercooled condition, water nanodroplets exhibit an appreciably larger contact angle than under the ambient condition.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据