Related papers: Iso-electric point of fluid
The open water surface is known to be charged. Yet, the magnitude of the charge and the physical mechanism of the charging remain unclear, causing heated debates across the scientific community. Here we directly measure the charge Q of…
The origin of enhanced reactivity in aqueous microdroplets remains debated, with interfacial electric fields (IEFs) often invoked as catalytic drivers. Here, we provide a quantum-mechanical, spatially resolved characterization of the…
We investigate ionization at a solid-water interface in applied electric field. We attach an electrode to a dielectric film bearing silanol or carboxyl groups with an areal density $\Gamma_0$, where the degree of dissociation $\alpha$ is…
While the surface charge of solid particles is a direct consequence of their synthesis, the one of suspended oil drops depends on the adsorption equilibrium of the surrounding molecules. The presence of salt raises the polarity of the water…
We propose a fully ab initio theory to compute the electron density response under the perturbation in the local field. This method is based on our recently developed local dielectric response theory [Phys. Rev. B 92, 241107(R), 2015],…
Why kinetically stable oil droplets in water spontaneously acquire a negative charge remains one of the most vigorously debated questions in interfacial science. Here, we combine neural-network based deep potential molecular dynamics with a…
Interactions between molecules and electrode surfaces play a key role in electrochemical processes and are a subject of extensive research, both experimental and theoretical. In this manuscript, we address the water dissociation reaction on…
The venerable theory of electrokinetic phenomena rests on the hypothesis of a dilute solution of point-like ions near a weakly charged surface, whose potential relative to the bulk is of order the thermal voltage ($kT/e \approx 25$ mV at…
A new empirical potential for efficient, large scale molecular dynamics simulation of water is presented. The HIPPO (Hydrogen-like Intermolecular Polarizable POtential) force field is based upon the model electron density of a hydrogen-like…
Platinum step edges dominate electrocatalytic activity in fuel cells and electrolysers, yet their atomistic electrochemical behaviour remains poorly understood. Here, we employ \textit{ab initio} molecular dynamics under controlled…
We present a detailed analysis of the free energy surface of a well characterized rigid model for water in supercooled states. We propose a functional form for the liquid free energy, supported by recent theoretical predictions [Y.…
Two collective properties distinguishing the thin liquid water vapour interface from the bulk liquid are the anisotropy of the pressure tensor giving rise to surface tension and the orientational alignment of the molecules leading to a…
A new five point potential for liquid water, TIP5P/2018, is presented along with the techniques used to derive its charges from ab initio per-molecule electrostatic potentials in the liquid phase using the split charge equilibration (SQE)…
The recent application of concepts from condensed-matter physics to photoelectron spectroscopy (PES) of volatile, liquid-phase systems has enabled the measurement of electronic energetics of liquids on an absolute scale. Particularly,…
The Poisson Boltzmann equation is known for its success in describing the Debye layer that arises from the charge separation phenomenon at the silica/water interface. However, by treating only the mobile ionic charges in the liquid, the…
The phase diagram of H2O is extremely complex, in particular, it is believed that a second critical point exists deep below the supercooled water (SCW) region where two liquids of different densities coexist. The problem however, is that…
We describe a novel method to measure the surface charge densities on optical fibers placed in the vicinity of a trapped ion, where the ion itself acts as the probe. Surface charges distort the trapping potential, and when the fibers are…
It has been widely reported that as water contacts hydrophobic materials such as air or hydrocarbons (liquid or solid), the interfaces acquire a negative charge. It is not entirely clear whether this occurs due to the nature of water, or…
The mathematical model describing the non-stationary natural pH-gradient arising under the action of an electric field in an aqueous solution of ampholytes (amino acids) is constructed. The model is a part of a more general model of the…
Induced-charge electrophoresis (ICEP) has mostly been analyzed for asymmetric particles in an infinite fluid, but channel walls in real systems further break symmetry and lead to dielectrophoresis (DEP) in local field gradients. Zhao and…