相关论文: Stability of Ca-montmorillonite hydrates: A comput…
We present a methodology for simulating dilute suspensions of particles settling under gravity, with the main purpose of overcoming limitations of triply periodic configurations, mainly the strong vertical correlation that hinders the study…
The mechanism of cold- and pressure-denaturation are matter of debate. Some models propose that when denaturation occurs more hydrogen bonds between the molecules of hydration water are formed. Other models identify the cause in the density…
We study an instability of thin liquid-vapor layers bounded by rigid parallel walls from both below and above. In this system, the interfacial instability is induced by lateral vapor pressure fluctuation, which is in turn attributed to the…
Polyelectrolyte surfactant mixtures and their interactions with fluid interfaces are an important research field due to their use in technological applications. Most of the existing knowledge on these systems is based on models in which the…
A thermodynamically consistent extension of the constitutive equations of saturated soils to unsaturated conditions is often worked out through the use a unique 'effective' interstitial pressure, accounting equivalently for the pressures of…
Phase separation in the presence of external forces has attracted considerable attention since the initial works for solid mixtures. Despite this, only very few studies are available which address the segregation process of liquid-vapor…
In this paper we present a computer simulation study of ionic conductivity in solid polymeric electrolytes. The multiphase nature of the material is taken into account. The polymer is represented by a regular lattice whose sites represent…
Nitrogen, carbon monoxide, and methane are key materials in the far outer Solar System where their high volatility enables them to sublimate, potentially driving activity at very low temperatures. Knowledge of their vapor pressures and…
The ground state structures of the A$_x$B$_{1-x}$C wurtzite (WZ) alloys with $x=$0.25, 0.5, and 0.75 are revealed by a ground state search using the valence-force field model and density-functional theory total energy calculations. It is…
We study the phase behavior of bowl-shaped particles using computer simulations. These particles were found experimentally to form a meta-stable worm-like fluid phase in which the bowl-shaped particles have a strong tendency to stack on top…
We develop an unconditionally stable numerical method for solving the coupling between two fluids (frictional forces/heatings, ionization, and recombination), and investigate the dynamical condensation process of thermally unstable gas that…
Manipulating fluids at the nanoscale within networks of channels or chemical lanes is a crucial challenge in developing small scale devices to be used in microreactors or chemical sensors. In this context, ultra-thin (i.e., monolayer)…
A recently developed coupling strategy for two nonconservative hyperbolic systems is employed to investigate a collapsing vapor bubble embedded in a liquid near a solid. For this purpose, an elastic solid modeled by a linear system of…
A molecular level understanding of the properties of electroactive vanadium species in aqueous solution is crucial for enhancing the performance of vanadium redox flow batteries (RFB). Here, we employ Car-Parrinello molecular dynamics…
This study examines the stability of a flexible material interface between two fluids of the same viscosity in interaction with a free surface. When the layers are motionless, we provide evidence for the onset of a novel instability by…
In this paper we review simulation and experimental studies of thermal capillary wave fluctuations as an ideal means for probing the underlying disjoining pressure and surface tensions, and more generally, fine details of the Interfacial…
This paper reports on 3D numerical simulations of dynamics and thermodynamics in the diffuse ISM. Our models are local, account for sheared galactic rotation, magnetic fields, and realistic cooling, and resolve scales ~1-200 pc. This…
We combine two first-principles computer simulation techniques, path integral Monte-Carlo and density functional theory molecular dynamics, to determine the equation of state of magnesium oxide in the regime of warm dense matter, with…
We study swelling and structural properties of ionic microgel suspensions within a comprehensive coarse-grained model that combines the polymeric and colloidal natures of microgels as permeable, compressible, charged spheres governed by…
We present a model for pore stabilization in membranes without surface tension. Whereas an isolated pore is always unstable (since it either shrinks tending to re-seal or grows without bound til to membrane disintegration), it is shown that…