相关论文: Core-softened water-alcohol mixtures: the solute-s…
An extensive series of neutron diffraction experiments and molecular dynamics simulations has shown that mixtures of methanol and water exhibit extended structures in solution despite the components being fully miscible in all proportions.…
Hydrotropes are amphiphilic molecules that are too small to spontaneously form equilibrium structures in aqueous solutions, but form dynamic, noncovalent assemblies, referred to as clusters. In the presence of a hydrophobic compound, these…
The work is devoted to the investigation of nontrivial behavior of dilute water-alcohol solutions. The temperature and concentration dependencies of the contraction for aqueous solutions of ethanol and methanol are analyzed. The existence…
We experimentally investigate the dissolution of microscale sessile alcohol droplets in water under the influence of impermeable vertical confinement. The introduction of confinement suppresses the mass transport from the droplet to bulk…
Tailoring the performance of next-generation high entropy materials requires a deep understanding of the competition between entropy-driven random solid solution and enthalpy-driven chemical ordering. Investigating such order and disorder…
In this work insights into the structural rearrangements occurring in aqueous solution, prior to the nucleation of different 4'-hydroxyacetophenone (HAP) forms from water were obtained, through a combination of thermomicroscopy,…
We extend Mode-Coupling Theory (MCT) to inhomogeneous situations, relevant for supercooled liquid in pores, close to a surface, or in an external field. We compute the response of the dynamical structure factor to a static inhomogeneous…
The vibrational modes of water get significantly modified by external solutes; this becomes particularly important when the solute is hydrophobic. In this work, we examine the effects of a tiny hydrophobe, methane, on the normal modes of…
Short-chain alcohols at high dilution are among the very few solutes that enhance the anomalous behavior of water, in particular the value of the temperature of maximum density. This peculiar feature, first discovered experimentally in the…
Aqueous solutions of LiCl are probably the most studied electrolyte solutions related to the complexity of liquid water at low temperatures. Despite the large amount of available experimental data hardly any computational studies were…
In this work, we study the effect of (anti)kaon condensation on the properties of compact stars that develop hypernuclear cores with and without an admixture of $\Delta$-resonances. We work within the covariant density functional theory…
We use Metropolis Monte Carlo and umbrella sampling to calculate the free energies of interaction of two methane molecules and their charged derivatives in cylindrical water-filled pores. Confinement strongly alters the interactions between…
We examine the SPCE and TIP5P water models to study heat capacity effects associated with the hydrophobic hydration and interaction of Xenon particles. We calculate the excess chemical potential for Xenon employing the Widom particle…
The reformulation of the mode-coupling theory (MCT) of the liquid-glass transition which incorporates the element of metastability is applied to the hard-sphere system. It is shown that the glass transition in this system is not a sharp one…
We have investigated the effects of either distorting hydrogen bonds or removing proton degeneracy on the thermodynamic properties of a minimal model for associating liquids. The presence of two liquid phases and a density anomaly is…
Chemical models predict that in cold cores gas-phase methanol is expected to be abundant at the outer edge of the CO depletion zone, where CO is actively adsorbed. CO adsorption correlates with volume density in cold cores, and, in nearby…
This study investigates the behavior of microbubbles generated by the local heating of an ethanol/water mixture and the surrounding flow. The mixture is photothermally heated by focusing a continuous-wave laser on a FeSi$_2$ thin film.…
A number of recent experimental studies have shown that solid-state complex organic molecules (COMs) can form under conditions that are relevant to the CO freeze-out stage in dense clouds. In this work, we show that alcohols can be formed…
The possibility to induce demixing in a colloidal mixture by adding small polymers, or other equivalent depletant agents, is theoretically investigated. By use of Mean Field Theory, suitably generalized to deal with short range effective…
We study multicomponent liquids by increasing the mass of $15\%$ of the particles in a binary Kob-Andersen model. We find that the heavy particles have dual effects on the lighter particles. At higher temperatures, there is a significant…