Related papers: Stability of Ca-montmorillonite hydrates: A comput…
NPzzT and MuPzzT simulations of K-montmorillonite hydrates were performed employing hybrid Monte Carlo simulations. Two condition sets were studied, P=1 atm and T= 300 K (ground level conditions), and P=600 atm and T= 394 K; this last…
Na-montmorillonite hydrates in presence of ethane molecules are studied by means of hybrid Monte Carlo simulations in the NPzzT and MuPzzT ensembles. The NPzzT ensemble allows us to study the interlaminar distance as a function of water and…
Molecular dynamics simulations using classical force fields were carried out to study energetic and structural properties of rotationally disordered clay mineral-water-CO2 systems at pressure and temperature relevant to geological carbon…
This study investigates interlayer diffusion dynamics in sodium montmorillonite (Na--MMT), a smectite clay widely used in environmental remediation, pharmaceutical formulations, and advanced materials. Understanding diffusion in Na--MMT is…
Water is essential for life and technological applications, mainly for its unique thermodynamic and dynamic properties, often anomalous or counterintuitive. These anomalies result from the hydrogen-bonds fluctuations, as evidenced by…
This paper investigates water sorption and dehydration of a model synthetic clay (Laponite) and highlights the large differences with natural clays (montmorillonite, hectorite) belonging to smectite family of structure and composition.…
In this work, the univariant two-phase coexistence line of the hydrate of tetrahydrofuran (THF) is determined from 100 to 1000 bar by molecular dynamics simulations. The study is carried out by putting in contact a THF hydrate phase with a…
Carbon dioxide (CO2) hydrates hold promising applications in capturing and separating CO2 for climate change mitigation. Understanding their behavior at the molecular level is therefore essential, and computer simulations have become…
Multiphase Gibbs ensemble Monte Carlo simulations were carried out to compute the free energy of swelling for Na-montmorillonite and Na-beidellite interacting with CO2 and H2O at pressure and temperature conditions relevant for geological…
A concentration-saturated helium mixture at the melting pressure consists of two liquid phases and one or two solid phases. The equilibrium system is univariant, whose properties depend uniquely on temperature. Four coexisting phases can…
The coupled dynamics of two conjugated liquid layers of disparate thicknesses, which coat a solid substrate and are subjected to a transverse temperature gradient, is investigated. The upper liquid layer evolves under the short-wavelength…
The possible importance of oxide formation for the catalytic activity of transition metals in heterogenous oxidation catalysis has evoked a lively discussion over the recent years. On the more noble transition metals (like Pd, Pt or Ag) the…
We report experimental observations of an undulational instability of myelin figures. Motivated by this, we examine theoretically the deformation and possible instability of concentric, cylindrical, multi-lamellar membrane structures. Under…
Using numerical MHD simulations, we have studied the evolution of the magnetorotational instability in stratified accretion disks in which the ionization fraction (and therefore resistivity) varies substantially with height. This model is…
A magnetohydrodynamic (MHD) shock front can be unstable to the corrugation instability, which causes a perturbed shock front to become increasingly corrugated with time. An ideal MHD parallel shock (where the velocity and magnetic fields…
In this work, the effect of the range of the dispersive interactions in the determination of the three-phase coexistence line of the CO$_2$ and CH$_4$ hydrates has been studied. In particular, the temperature ($T_3$) at which solid hydrate,…
We use molecular dynamics simulations to probe hydration, ion spacing, and cation-anion interaction in two sulfonated polysulfones with different ion distributions along the polymer backbone. At room temperature, these polymers remain in a…
A water-filled differentially heated rotating annulus with initially prepared stable vertical salinity profiles is studied in the laboratory. Based on two-dimensional horizontal particle image velocimetry (PIV) data, and infrared camera…
We have carried out experiments to probe the static and dynamic interfacial properties of $\beta$--casein monolayers spread at the air-buffer interface, and analysed these results in the context of models of weak polyampholytes.…
To study the coexistence of two liquid states of water within one simulation box, we implement an equilibrium sedimentation method--which involves applying a gravitational field to the system and measuring/calculating the resulting density…