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Grazing incidence x-ray surface scattering has been used to investigate liquid surfaces down to the molecular scale. The free surface of water is well described by the capillary wave model (<z(q)z(-q)> ~ q-2 spectrum) up to wavevectors >…
Lithium fluoride (LiF) is a critical component for stabilizing lithium metal anode and high-voltage cathodes towards the next-generation high-energy-density lithium batteries. Recent modeling study reported the formation of wurtzite LiF…
Using molecular dynamics simulation, we study structural and dynamical heterogeneities at melting in two-dimensional one-component systems with 36000 particles. Between crystal and liquid we find intermediate hexatic states, where the…
In Part II of this study we consider two cases of three-phase coexistence. First, the capped capillary may allow for vapour, drop-like, and slab-like phases to coexist at the same values of temperature and chemical potential. Second, the…
Double-diffusive convection, often referred to as semi-convection in astrophysics, occurs in thermally and compositionally stratified systems which are stable according to the Ledoux-criterion but unstable according to the Schwarzchild…
Configurations of the molecules on the wall of a vacancy, formed by removing a central and its first and second nearest-neighbor (NN) molecules in solid CO2 with the Pa3 structure, were calculated by the Monte Carlo simulation technique at…
By using ab-initio-accurate force fields and molecular dynamics simulations we demonstrate that the layer stiffness has profound effects on the superlubricant state of two-dimensional van der Waals heterostructures. These are engineered to…
Surfaces (interfaces) dictate many physical and chemical properties of solid materials and adsorbates considerably affect these properties. Nitrogen molecules, which are the most abundant constituent in ambient air, are considered to be…
A computationally efficient method to calculate the capillary pressure-saturation relations of immiscible multiphase flow on two-dimensional pore morphologies is presented here. The method is an extension of the Pore Morphology Method that…
We perform Young's double-slit experiment to study the spatial coherence properties of a two-dimensional dynamic condensate of semiconductor microcavity polaritons. The coherence length of the system is measured as a function of the pump…
We characterize the water repartition within the partially saturated (two-phase) zone (PSZ) during evaporation out of mixed wettable porous media by controlling the wettability of glass beads, their sizes, and as well the surrounding…
Direct simulation results for stationary gas transport through pure silica zeolite membranes (MFI, LTA and DDR types) are presented using a hybrid, non-equilibrium molecular dynamics simulation methodology introduced recently. The…
We present a tethered Monte Carlo simulation of the crystallization of hard spheres. Our method boosts the traditional umbrella sampling to the point of making practical the study of constrained Gibb's free energies depending on several…
We study an accretion disk in which three different regions may coexist: MHD turbulent regions, dead zones and gravitationally unstable regions. Although the dead zones are stable, there is some transport due to the Reynolds stress…
Recent computational studies have reported evidence of a metastable liquid-liquid phase transition (LLPT) in molecular models of water under deeply supercooled conditions. A competing hypothesis suggests, however, that non-equilibrium…
Computer simulation studies of aqueous solutions of argon are performed from ambient to supercritical conditions by using a recent polarizable potential model (BSV) and the non polarizable simple point charge extended (SPC/E) model. At…
The fundamental impacts of surface geometry on the stability of wetting states, and the transitions between them are elucidated for posts and reentrant structures in both two and three dimensions. We identify three principal outcomes of…
Charged colloidal monolayers at the interface between water and air (or oil) are used in a large number of chemical, physical and biological applications. Although a considerable experimental and theoretical effort has been devoted in the…
Monte Carlo simulations are presented for a coarse-grained model of real quadrupolar fluids. Molecules are represented by particles interacting with Lennard-Jones forces plus the thermally averaged quadrupole-quadrupole interaction. The…
The ground state of an electrorheological (ER) fluid has been studied based on our recently proposed dipole-induced dipole (DID) model. We obtained an analytic expression of the interaction between chains of particles which are of the same…