Related papers: Salt-specific effects in lysozyme solutions
We study the variation of the dielectric response of ionic aqueous solutions as function of their ionic strength. The effect of salt on the dielectric constant appears through the coupling between ions and dipolar water molecules. On a…
Nuclear quantum effects lead to an anomalous shift of the volume of hexagonal ice; heavy ice has a larger volume than light ice. This anomaly in ice increases with temperature and persists in liquid water up to the boiling point. We study…
The influence of solute atoms (Al and Zn) on the deformation mechanisms and the critical resolved shear stress for basal slip in Mg alloys at 298 K and 373 K was ascertained by micropillar compression tests in combination with…
We present a novel microfield approach for studying the dependence of the orientational polarization of the water in aqueous electrolyte solutions upon the salt concentration and temperature. The model takes into account the orientation of…
In previous laboratory experiments, we measured the temperature dependence of sticking forces between micrometer grains of chondritic composition. The data showed a decrease in surface energy by a factor ~5 with increasing temperature.…
We address the investigation of the solvation properties of the minimal orientational model for water, originally proposed by Bell and Lavis. The model presents two liquid phases separated by a critical line. The difference between the two…
In this work we consider the semi-batch process of precipitation of calcium carbonate solids from a solution containing calcium ions by adjusting the pH of the solution. The change in pH is induced either by the addition of alkaline…
We investigated theoretically water evaporation from concentrated supramolecular mixtures, such as solutions of polymers or amphiphilic molecules, using numerical resolutions of a one dimensional model based on mass transport equations.…
We perform an extensive computational study of binary mixtures of water and short-chain alcohols resorting to two-scale potential models to account for the singularities of hydrogen bonded liquids. Water molecules are represented by a well…
Cloud droplets containing ice-nucleating particles (INPs) may freeze at temperatures above the homogeneous freezing threshold temperature. This process, referred to as immersion freezing, is one of the modulators of aerosol-cloud…
Chitosan and chitin are promising biopolymers used in many areas including biomedical applications, such as tissue engineering and viscosupplementation. Chitosan shares similar properties with hyaluronan, a natural component of synovial…
In this work, the cryoscopic decrease effect, as a function of the NaCl concentration, on the carbon dioxide (CO$_2$) hydrate dissociation line conditions has been determined through molecular dynamic simulations. In particular, we have…
We discuss the effects of the solvent composition on the helix-coil transition of a polypeptide chain. We use a simple model to demonstrate that improving the hydrogen-bonding ability of the solvent can make the transition less cooperative,…
In a powder bed fusion additive manufacturing (AM) process, the balling effect has a significant impact on the surface quality of the printing parts. Surface wetting helps the bonding between powder and substrate and the inter-particle…
Electrostatic interactions play a fundamental role in the structure and function of proteins. Due to ionizable amino acid residues present on the solvent-exposed surfaces of proteins, the protein charge is not constant but varies with the…
We investigate the effect of pressure, temperature and acidity on the composition of water-rich carbon-bearing fluids at thermodynamic conditions that correspond to the Earth's deep Crust and Upper Mantle. Our first-principles molecular…
We study adsorption of liquid at a one-dimensional substrate composed of a single chemical inhomogeneity of width $2L$ placed on an otherwise homogeneous, planar, solid surface. The excess point free energy $\eta (L,T)$ associated with the…
We have investigated the formation of 10-50 mm long ``ice spikes'' that sometimes appear on the free surface of water when it solidifies. By freezing water under different conditions, we measured the probability of ice spike formation as a…
When a large air cavity breaks in a turbulent flow, it goes through very large deformations and cascading events of new interface formation, including elongated filaments and bubbles over a wide range of scales, with their rate of formation…
In order to study the heating process of water by the microwaves of 2.5-20GHz frequencies, we have performed molecular dynamics simulations by adopting a non-polarized water model that have fixed point charges on rigid-body molecules. All…