Tunable Surface Wettability via Terahertz Electrowave Controlled Vicinal Subnanoscale Water Layer.

Achieving timely, reversible, and long-range remote tunability over surface wettability is highly demanded across diverse fields, including nanofluidic systems, drug delivery, and heterogeneous catalysis. Herein, using molecular dynamic simulations, we show, for the first time, a theoretical design of electrowetting to achieve remotely controllable surface wettability via using a terahertz wave. The key idea driving the design is the unique terahertz collective vibration identified in the vicinal subnanoscale water layer, which is absent in bulk water, enabling efficient energy transfer from the terahertz wave to the rotational motion of the vicinal subnanoscale water layer.

Room temperature bilayer water structures on a rutile TiO(110) surface: hydrophobic or hydrophilic?

The lack of understanding of the molecular-scale water adsorbed on TiO surfaces under ambient conditions has become a major obstacle for solving the long-time scientific and applications issues, such as the photo-induced wetting phenomenon and designing novel advanced TiO-based materials. Here, with the molecular dynamics simulation, we identified an ordered water bilayer structure with a two-dimensional hydrogen bonding network on a rutile TiO(110) surface at ambient temperature, corroborated by vibrational sum-frequency generation spectroscopy. The reduced number of hydrogen bonds between the water bilayer and water droplet results in a notable water contact angle (25 ± 5°) of the pristine TiO surface.

Anomalously Low Dielectric Constant of Ordered Interfacial Water.

Despite considerable effort, the dielectric constant of interfacial water at solid surfaces is still not fully understood, thus hindering our understanding of the ubiquitous physical interactions in many materials and biological surfaces. In this study, we used molecular dynamics simulations to show that the parallel dielectric constant at the solid/water interface depends on solid-water interactions as well as the interfacial water structure on various solid crystal faces. In particular, ordered water structures can lead to a significant reduction (∼44%) in the parallel dielectric constant at the solid/water interface compared with that of bulk water.

Terahertz Wave Accelerates DNA Unwinding: A Molecular Dynamics Simulation Study.

Unwinding the double helix of the DNA molecule is the basis of gene duplication and gene editing, and the acceleration of this unwinding process is crucial to the rapid detection of genetic information. Based on the unwinding of six-base-pair DNA duplexes, we demonstrate that a terahertz stimulus at a characteristic frequency (44.0 THz) can serve as an efficient, nonthermal, and long-range method to accelerate the unwinding process of DNA duplexes.

Unexpected large impact of small charges on surface frictions with similar wetting properties.

Generally, the interface friction on solid surfaces is regarded as consistent with wetting behaviors, characterized by the contact angles. Here using molecular dynamics simulations, we find that even a small charge difference (≤0.36 e) causes a change in the friction coefficient of over an order of magnitude on two-dimensional material and lipid surfaces, despite similar contact angles.

Hydrogen polarity of interfacial water regulates heterogeneous ice nucleation.

Using all-atomic molecular dynamics (MD) simulations, we show that the structure of interfacial water (IW) induced by substrates characterizes the ability of a substrate to nucleate ice. We probe the shape and structure of ice nuclei and the corresponding supercooling temperatures to measure the ability of IW with various hydrogen polarities for ice nucleation, and find that the hydrogen polarization of IW even with the ice-like oxygen lattice increases the contact angle of the ice nucleus on IW, thus lifting the free energy barrier of heterogeneous ice nucleation. The results show that not only the oxygen lattice order but the hydrogen disorder of IW on substrates are required to effectively facilitate the freezing of top water.

Temperature regulation of the contact angle of water droplets on the solid surfaces.

We investigate theoretically the stability of the wetting property, i.e., the contact angle values, as a function of the temperature.

A nonmonotonic dependence of the contact angles on the surface polarity for a model solid surface.

Based on molecular dynamics simulations, we found a nonmonotonic relationship between the contact angle of water droplets and the surface polarity on a solid surface with specific hexagonal charge patterns at room temperature. The contact angle firstly decreases and then increases as polarity (denoted as charge q) increases from 0 e to 1.0 e with a vertex value of q = 0.