Related papers: Vapour-liquid phase diagram for an ionic fluid in …
A micro-hydromechanical model for granular materials is presented. It combines the discrete element method (DEM) for the modeling of the solid phase and a pore-scale finite volume (PFV) formulation for the flow of an incompressible pore…
We develop the scaled particle theory to describe the thermodynamic properties and orientation ordering of a binary mixture of hard spheres (HS) and hard spherocylinders (HSC) confined in a disordered porous medium. Using this theory the…
Ionic liquids constrained at interfaces or restricted in subnanometric pores are increasingly employed in modern technologies, including energy applications. Understanding the details of their behavior in these conditions is therefore…
We apply a modified mean-field density functional theory to determine the phase behavior of Stockmayer fluids in slitlike pores formed by two walls with identical substrate potentials. Based on the Carnahan-Starling equation of state, a…
The phase diagram of water harbours many mysteries: some of the phase boundaries are fuzzy, and the set of known stable phases may not be complete. Starting from liquid water and a comprehensive set of 50 ice structures, we compute the…
In order to develop a toy model for car's traffic in cities, in this paper we analyze, by means of numerical simulations, the transition among fluid regimes and a congested jammed phase of the flow of "kinetically constrained" hard spheres…
A simple fluid, described by point-like particles interacting via the Lennard-Jones potential, is considered under confinement in a slit geometry between two walls at distance Lz apart for densities inside the vapor-liquid coexistence…
Patchy particles are an intriguing subject of study and indeed a model system in the field of soft matter physics. In recent years, patchy particle models have been applied to describe a wide variety of systems, including colloidal…
A pore-scale model is introduced for two-phase flow in dense packings of polydisperse spheres. The model is developed as a component of a more general hydromechanical coupling framework based on the discrete element method, which will be…
Computational studies of liquid water and its phase transition into vapor have traditionally been performed using classical water models. Here we utilize the Deep Potential methodology -- a machine learning approach -- to study this…
We present a grand canonical Monte Carlo simulation study of the phase diagram of a Lennard-Jones fluid adsorbed in a fractal and highly porous aerogel. The gel environment is generated from an off-lattice diffusion limited cluster-cluster…
We study the phase behaviour of a fluid composed of particles which interact via a pair potential that is repulsive for large inter-particle distances, is attractive at intermediate distances and is strongly repulsive at short distances…
We investigate the phase diagram of a fluid of hard-core disks confined to the surface of a sphere and whose interaction potential contains a short-range attraction followed by a long-range repulsive tail (SALR). Based on previous works in…
Theoretical and experimental investigations of water vapor interaction with porous materials are carried out both at the macro level and at the micro level. At the macro level, the influence of the arrangement structure of individual pores…
In this paper we find an analytical solution of the equilibrium ion distribution for a toroidal model of a ionic channel, using the Perfect Screening Theorem (PST). The ions are charged hard spheres, and are treated using a variational Mean…
The phase behavior of hydrocarbon fluids confined in porous media has been reported to deviate significantly from that in the bulk environment due to the existence of sub-10nm pores. Though experiments and simulations have measured the…
The effects of size and charge asymmetry on the gas-liquid critical parameters of a primitive model (PM) of ionic fluids are studied within the framework of the statistical field theory based on the collective variables method. Recently,…
We present a novel computational modeling framework to numerically investigate fluid-structure interaction in viscous fluids using the phase field embedding method. Each rigid body or elastic structure immersed in the incompressible viscous…
We use Monte Carlo simulations to examine the simplest model of an ionic liquid, called the restricted primitive model, at a metal surface. We find that at moderately low temperatures the capacitance of the metal/ionic liquid interface is…
Using numerical simulations we study the slow dynamics of a colloidal hard-sphere fluid adsorbed in a matrix of disordered hard-sphere obstacles. We calculate separately the contributions to the single-particle dynamic correlation functions…