Related papers: Characterizing heterogeneous dynamics at hydrated …
Clean oxide surfaces are generally hydrophilic. Water molecules anchor at undercoordinated surface metal atoms that act as Lewis-acid sites, and they are stabilized by H bonds to undercoordinated surface oxygens. The large unit cell of…
Understand the nature of liquid structure and its evolution under different conditions is a major challenge in condensed physics and materials science. Here, we report a pressure-induced structure change spanning a wide pressure range in…
By means of Monte Carlo computer simulations in the isothermal-isobaric ensemble, we investigated the interaction of a hydrophobic ligand with the hydrophobic surfaces of various curvatures (planar, convex and concave). A simple…
Hydrogen bonding is essential in electron transfer processes at water-electrode interfaces. We study the impact of the H-bonding of water as a solvent molecule on real-time electron transfer dynamics across a Cs+-Cu(111) ion-metal interface…
Hydrogen-bond forms a pair of asymmetric, coupled, H-bridged oscillators with ultra-short-range interactions and memory. hydrogen bond cooperative relaxation and the associated binding electron entrapment and nonbonding electron…
We study the interplay of pore-scale mixing and network-scale advection through heterogeneous porous media, and its role for the evolution and asymptotic behavior of hydrodynamic dispersion. In a Lagrangian framework, we identify three…
In molecular liquids such as water, time-delayed influences between microscopic or mesoscopic variables are typically probed using time-correlation functions, which are symmetric under detailed balance and therefore blind to dynamical…
The relaxed geometries and electronic properties of the hydrogenated phases of the Si(111)-7$\times$7 surface are studied using first-principles molecular dynamics. A monohydride phase, with one H per dangling bond adsorbed on the bare…
Interest in the dynamical arrest leading to a fluid --> solid transition in thermal and athermal systems has led to questions about the nature of these transitions. These jamming transitions may be dependent on the influence of extended…
In this work, we study the nature of transitions between inherent structures of a two-dimensional model supercooled liquid. We demonstrate that these transitions occur predominately along a small number of directions on the energy…
The dynamical heterogeneities (DH) in non-ergodic states of an attractive colloidal glass are studied, as a function of the waiting time. Whereas the fluid states close to vitrify showed strong DH, the distribution of squared displacements…
Fluid polyamorphism, the existence of multiple amorphous fluid states in a single-component system, has been observed or predicted in a variety of substances. A remarkable example of this phenomenon is the fluid-fluid phase transition in…
In the study of colloidal, biological and electrochemical systems, it is customary to treat surfaces, macromolecules and electrodes as homogeneously charged. This simplified approach is proven successful in most cases, but fails to describe…
At an electrode, water molecules align to the surface field upon voltage application. This initiates important electrochemical reactions, e.g., hydrogen and oxygen evolution reactions. Recently developed non-linear optical techniques…
Glass-forming liquids grow dramatically sluggish upon cooling. This slowdown has long been thought to be accompanied by a growing correlation length. Characteristic dynamical and static length scales, however, have been observed to grow at…
Water's ability to autoionize into hydroxide and hydronium ions profoundly influences surface properties, rendering interfaces either basic or acidic. While it is well-established that protons show an affinity to the air-water interface, a…
We investigate the swelling dynamics driven by solvent absorption in a hydrogel sphere immersed in a solvent bath, through an accurate computational model and numerical study. We extensively describe the transient process from dry to wet…
It has been extensively demonstrated through first principles quantum mechanics calculations that water exhibits strong hydrogen bond cooperativity. Classical molecular simulation and statistical mechanics methods typically assume pairwise…
The interaction of hydrogen with many transition metal surfaces is characterized by a coexistence of activated with non-activated paths to adsorption with a broad distribution of barrier heights. By performing six-dimensional quantum…
We report an analysis of the stretching peak appearing in the IR experimental spectra of liquid water. In the literature, ATR-IR spectroscopic measurements were repeatedly performed in a wide range of temperature and gave rise to a lively…