Related papers: Ion Pair Dissociation Dynamics in an Aqueous Preme…
Fundamental studies of the effect of specific ions on hydrophobic interactions are driven by the need to understand phenomena such as hydrophobically driven self-assembly or protein folding. Using beta-peptide-inspired nano-rods, we…
The low kinetic friction between ice and numerous counterbodies is commonly attributed to an interfacial water layer, which is believed to originate from pre-existing surface water or from melt water induced by high contact pressures or…
Dipolar dissociation processes in the electron collisions with carbon monoxide have been studied using time of flight (TOF) mass spectroscopy in combination with the highly differential velocity slice imaging (VSI) technique. Probing…
The permeation, rejection, and transport of electrolytes in water-filled nanopores are critical to ion current gating and desalinalion processes in synthetic porous membranes and the functions of biological ion channels. Mile the effects of…
Ion exchange processes between an ion reservoir and a solid matrix are modeled under the assumption that near interface volumes reach equilibrium in a much faster time than the overall ion exchange process time while, in the bulk of the…
We present results of molecular dynamics simulations on lithium metasilicate over a broad range of temperatures for which the silicate network is frozen in but the lithium ions can still be equilibrated. The lithium dynamics is studied via…
Previous works for a liquid suddenly contacting a gas at a supercritical pressure show the coexistence of both phases and the generation of diffusion layers on both sides of the liquid-gas interface due to thermodynamic phase equilibrium. A…
We use systematic 8 ns ab initio molecular dynamics (AIMD) to study the structure and dynamics of water in bulk, and close to both hydrophobic and hydrophilic (carbonyl) groups of tetramethylurea (TMU). We observe crossovers in the…
Observations have revealed that the elemental abundances of carbon and oxygen in the warm molecular layers of some protoplanetary disks are depleted compared to those is the interstellar medium by a factor of ~10-100. Meanwhile, little is…
We compute numerical simulations of spherical collapse triggered by a slow increase in external pressure. We compare isothermal models to models including cooling with a simple but self-consistent treatment of the coupling between gas,…
Molecular simulations employing empiric force fields have provided valuable knowledge about the ice growth process in the last decade. The development of novel computational techniques allows us to study this process, which requires long…
Using the Deep Potential methodology, we construct a model that reproduces accurately the potential energy surface of the SCAN approximation of density functional theory for water, from low temperature and pressure to about 2400 K and 50…
Electrostatic cooling is known to occur in conductors and in porous electrodes in contact with aqueous electrolytes. Here we present for the first time evidence of electrostatic cooling at the junction of two electrolyte phases. These are,…
In seasonally ice-covered seas and along the margins of perennial ice pack, i.e. in regions with medium ice concentrations, the ice cover typically consists of separate floes interacting with each other by inelastic collisions. In this…
Wave-sea ice interactions shape the transition zone between open ocean and pack ice in the polar regions. Most theoretical paradigms, implemented in coupled wave-sea ice models, predict exponential decay of the wave energy but some recent…
Close to the triple point, the surface of ice is covered by a thin liquid layer (so-called quasi-liquid layer) which crucially impacts growth and melting rates. Experimental probes cannot observe the growth processes below this layer, and…
The association of ions in electrolyte solutions at very low concentration and low temperature is studied using computer simulations and quasi-chemical ion-pairing theory. The specific case of the restricted primitive model (charged hard…
Hydroxide ion transport and structure in aqueous media is fundamental to many chemical and biological processes. Research on hydroxide behavior has primarily focused on a single fully solvated hydroxide, either as an isolated cluster or in…
Janus colloids propelled by light, e.g., thermophoretic particles, offer promising prospects as artificial microswimmers. However, their swimming behavior and its dependence on fluid properties and fluid-colloid interactions remain poorly…
The temporal interface microstructure and diffusion in the diffusion couples with the mutual interactions of temperature gradient, concentration difference and initial aging time of the alloys were studied by phase-field simulation, the…