相关论文: Why does hydronium diffuse faster than hydroxide i…
Energy dissipation in water is very fast and more efficient than in many other liquids. This behavior is commonly attributed to the intermolecular interactions associated with hydrogen bonding. Here, we investigate the dynamic energy flow…
The formation of a spanning hydrogen-bonded network of hydration water is found to occur via a 2D percolation transition in various systems: smooth hydrophilic surfaces, the surface of a single protein molecule, protein powder and diluted…
Fluidity, the ability of liquids to flow, is the key property distinguishing liquids from solids. This fluidity is set by the mobile transit atoms moving from one quasi-equilibrium point to the next. The nature of this transit motion is…
It is demonstrated that a straightforward extension of the Arrhenius law accurately describes diffusion in the thermodynamically stable liquid of hard spheres. A sharp negative deviation from this behaviour is observed as the liquid is…
Hydrogen bonding interactions between biological chromophores and their surrounding protein and solvent environment significantly affect the photochemical pathways of the chromophore and its biological function. A common first step in the…
Using density functional theory, we study proton permeation through graphene and hexagonal boron nitride. We consider several factors influencing the barriers for permeation, including structural optimization, the role of the solvent,…
The aversion of hydrophobic solutes for water drives diverse interactions and assemblies across materials science, biology and beyond. % Here, we review the theoretical, computational and experimental developments which underpin a…
Condensing atmospheric water vapor on surfaces is a sustainable approach to potentially address the potable water crisis. However, despite extensive research, a key question remains: what is the physical mechanism governing the condensation…
Contrasting with its sluggish behavior on standard solids, water is extremely mobile on superhydrophobic materials, as shown for instance by the continuous acceleration of drops on tilted water-repellent leaves. For much longer substrates,…
Particles moving along curved trajectories will diffuse if the curvature fluctuates sufficiently in either magnitude or orientation. We consider particles moving at a constant speed with either a fixed or with a Gaussian distributed…
Hydrodynamic interactions between fluid-dispersed particles are ubiquitous in soft matter and biological systems and they give rise to intriguing collective phenomena. While it was reported that these interactions can facilitate…
The results of molecular dynamics simulations of the properties of water in an aqueous ionic solution close to an interface with a model metallic electrode are described. In the simulations the electrode behaves as an ideally polarizable…
Two interaction mechanisms of particles in a fluid are proposed on base of forces, mediated by hydrodynamic thermal fluctuations. The first one is similar to the conventional van der Waals interaction, but instead of been mediated by…
Hydrogen diffusion is critical to the performance of metals for hydrogen storage as well as other important applications. As compared to its crystalline counterpart which follows the Arrhenius relation, hydrogen diffusion in amorphous…
The description of molecular motion by macroscopic hydrodynamics has a long and continuing history. The Stokes-Einstein relation between the diffusion coefficient of a solute and the solvent viscosity predicted using macroscopic continuum…
The "unreasonable effectiveness" of relativistic fluid dynamics in describing high energy heavy-ion and even proton-proton collisions are demonstrated and discussed. Several recent ideas of optimizing relativistic fluid dynamics for the…
Migration of hydrogen and hydride formation under thermal gradient leads to hydrogen redistribution in certain metals. These metals include zirconium, titanium, hafnium and their alloys with tendency to form hydrides. A computational method…
Equilibrium properties of hydrogen-helium mixtures under thermodynamic conditions found in the interior of giant gas planets are studied by means of density functional theory molecular dynamics simulations. Special emphasis is placed on the…
We investigate the evaporation of trace amounts of helium solvated in liquid water using molecular dynamics simulations and theory. Consistent with experimental observations, we find a super-Maxwellian distribution of kinetic energies of…
Accurately quantifying the energy loss rate of proton beams in liquid water is crucial for the precise application and improvement of proton therapy, whereas the slowing down of proton in water ices also plays an important role in…