相关论文: Water orientation and hydrogen-bond structure at t…
Understanding the dynamic nature of the semiconductor-water interface is crucial for developing efficient photoelectrochemical water splitting catalysts, as it governs reactivity through charge and mass transport. In this study, we employ…
An accurate description of the structure and dynamics of interfacial water is essential for phospholipid membranes, since it determines their function and their interaction with other molecules. Here we consider water confined in stacked…
Path-integral molecular dynamics simulations and electronic structure-based energy decomposition analysis (EDA) are employed to connect hydrogen bond (H-bond) strength, its asymmetry, and the total delocalization energy at the water/air…
Density Functional Theory calculations are used to investigate the role of substrate-induced cooperative effects on the adsorption of water on a partially oxidized transition metal surface, O(2x2)/Ru(0001). Focussing particularly on the…
We present a 2D lattice model of water to study the effects of ion hydration on the properties of water. We map the water molecules as lattice particles consisting of a single Oxygen at the center of a site and two Hydrogen atoms on each…
We directly measured the interactions between a hydrophobic solid and a hydrophobic liquid separated by water using force spectroscopy, where colloidal probes were coated with graphene oxide (GO) to interact with immobilized heptane…
Molecular adsorption on surfaces plays an important part in catalysis, corrosion, desalination, and various other processes that are relevant to industry and in nature. As a complement to experiments, accurate adsorption energies can be…
In our recent works, based on the structural studies on water and interfacial water (topmost water layer at the solute/water interface), hydration free energy is derived and utilized to investigate the physical origin of hydrophobic…
The $\alpha$ polymorph of V$_2$O$_5$ is one of the few known cathodes capable of reversibly intercalating multivalent ions such as Mg, Ca, Zn and Al, but suffers from sluggish diffusion kinetics. The role of H$_2$O within the electrolyte…
There is a long-standing question about the molecular configuration of interfacial water molecules in the proximity of solid surfaces, particularly carbon atoms which play a crucial role in electrochemistry and biology. In this study, the…
We use a density functional approach to calculate the contact angle of the water model on a heterogeneous, graphite-like surface. The surface heterogeneity results from the pre-adsorption of a layer of spherical species. The pre-adsorbed…
Hybrid materials are crucial in photovoltaics where the overall efficiency of the heterostructure is closely related to the level of charge transfer at the interface. Here, using various metal / poly(3-hexylthiophene)(P3HT) heterostructure…
An electrode contact-related mechanism for the operational instability of organic electronic devices is proposed and confirmed via observation of a water-induced change in charge-injection barrier eights at the…
The contact of water with semiconductors typically changes its surface electronic structure by oxidation or corrosion processes. A detailed knowledge - or even control of - the surface structure is highly desirable, as it impacts the…
Surface effects could play a dominant role in modifying the natural liquid order. In some cases, the effects of the surface interactions can propagate inwards, and even can interfere with a similar propagation from opposite surfaces. This…
We have developed x-ray diffraction measurements with high energy-resolution and accuracy to study water structure at three different temperatures (7, 25 and 66 C) under normal pressure. Using a spherically curved Ge crystal an energy…
In a recent letter (PRL,121,246101,2018), Sun et al. reported that combined MD simulation and sum frequency generation vibrational spectroscopy (SFG-VS) measurements led to conclusions of a broad and exponentially decaying orientational…
The surface or contact potential at the water liquid-vapor interface is discussed in relation to determinations of absolute ion hydration free energies and distributions of ions near the interface. It is shown that, rather than the surface…
a-Quartz surfaces functionalized with hydroxyl and methyl groups provide a versatile platform for controlling interfacial properties critical to applications such as catalysis, protective coatings, and energy conversion. The arrangement of…
The interaction energy between a water molecule and graphitic structured clusters terminated by hydrogen atoms is analyzed by ab initio methods and decomposed into electrostatic, induction, Pauli repulsion, and correlation energy…