相关论文: Stability of Ca-montmorillonite hydrates: A comput…
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 demonstrate levitation and three-dimensionally stable trapping of a wide variety of particles in a vacuum chamber through the use of the thermophoretic force in the presence of a strong temperature gradient. Typical sizes of the trapped…
In this paper we carry out numerical analysis for a family of simplified gas transport models with hydrate formation and dissociation in subsurface, in equilibrium and non-equilibrium conditions. These models are adequate for simulation of…
In experimental systems, colloidal particles are virtually always at least somewhat polydisperse, which can have profound effects on their ability to crystallize. Unfortunately, accurately predicting the effects of polydispersity on phase…
We study the Hartree ground state of a dipolar condensate of atoms or molecules in an three-dimensional anisotropic geometry and at T=0. We determine the stability of the condensate as a function of the aspect ratios of the trap frequencies…
In the absence of coalescence, coarsening of emulsions (and foams) is controlled by molecular diffusion of dispersed phase between droplets/bubbles. Studies of dilute emulsions have shown how the osmotic pressure of a trapped species within…
Clathrate hydrates are vital in energy research and environmental applications. Understanding their stability is crucial for harnessing their potential. In this work, we employ direct coexistence simulations to study finite-size effects in…
Montmorillonite (MMT) is the main mineral component of bentonite, which is currently proposed as a sealing material in deep geological repositories (DGRs) for used nuclear fuel. In the Canadian program, which will utilize copper-cladded…
We report molecular dynamics simulations of a hydrophobic polymer-chain in aqueous solution between $260 {K}$ and $420 {K}$ at pressures of $1 {bar}$, $3000 {bar}$, and $4500 {bar}$. The simulations reveal a hydrophobically collapsed state…
Na-montmorillonite is a natural clay mineral and is available in abundance in nature. The aqueous dispersions of charged and anisotropic platelets of this mineral exhibit non-ergodic kinetically arrested states ranging from soft glassy…
We consider a system of strongly interacting bosons in two dimensions with moat band dispersion which supports an infinitely degenerate energy minimum along a closed contour in the Brillouin zone. The system has been theoretically predicted…
The solid-solid coexistence of a polydisperse hard sphere system is studied by using the Monte Carlo simulation. The results show that for large enough polydispersity the solid-solid coexistence state is more stable than the single-phase…
A proposal to link the equation of state of a monocomponent hard-disk fluid to the equation of state of a polydisperse hard-disk mixture is presented. Event-driven molecular dynamics simulations are performed to obtain data for the…
The effect of surface roughness on the structure of liquid crystalline fluids near solid substrates is studied by Monte Carlo simulations. The liquid crystal is modelled as a fluid of soft ellipsoidal molecules and the substrate is modelled…
Theoretical studies on the experimental feasibility of hypothetical Zeolitic Imidazolate Frameworks (ZIF) have focused so far on relative energy of various polymorphs, by energy minimization at the quantum chemical level. We present here a…
Metastable liquid mixtures of parahydrogen and orthodeuterium are studied theoretically by means of computer simulations. No reduced propensity of the mixture to undergo crystallization is observed, compared to that of pure liquid…
We study, by means of computer simulations, the crystal-melt interface of three different systems: hard-spheres, Lennard Jones and the TIP4P/2005 water model. In particular, we focus on the dynamics of surface waves. We observe that the…
Several recent imaging experiments access the equilibrium density profiles of interacting particles confined to a two-dimensional substrate. When these particles are in a fluid phase, we show that such data yields precise information…
We introduce a novel method that combines the accuracy of Quantum Monte Carlo simulations with ab-initio Molecular Dynamics, in the spirit of Car-Parrinello. This method is then used for investigating the structure of a two-dimensional…
We investigate the stabilization mechanisms of the invasion front in two-dimensional drainage displacement in porous media by using a network simulator. We focus on the process when the front stabilizes due to the viscous forces in the…