相关论文: Liquid-vapor coexistence in square-well fluids: an…
Last years, there has been a renewed interest in the utilization of statistical field theory methods for the description of systems at equilibrium both in the vicinity and away from critical points, in particular in the field of liquid…
In this work the interface system of the van der Waals fluid is investigated by using the density gradient theory incorporated with the mean-field theory. Based on the mean-field dividing interface generated by the Maxwell construction, we…
In this work we analyze a class of Moir\'e models consisting of an active honeycomb monolayer such as graphene or a hexagonal transition-metal dichalcogenide (TMD) on top of a substrate, in which the K and K' valleys of the active layer are…
The aim of hybrid methods in simulations is to communicate regions with disparate time and length scales. Here, a fluid described at the atomistic level within an inner region P is coupled to an outer region C described by continuum fluid…
We propose a multi-layer approach to simulate hyperpycnal and hypopycnal plumes in flows with free surface. The model allows to compute the vertical profile of the horizontal and the vertical components of the velocity of the fluid flow.…
We investigate the three-phase coexistence line of ethane (C$_2$H$_6$) hydrate through molecular dynamics simulations using the direct coexistence approach. In this framework, C$_2$H$_6$ sI hydrate, aqueous, and pure guest phases are…
Slug flows are a typical intermittent two-phase flow pattern that can occur in submarine pipelines connecting the wells to the production facility and that is known to cause undesired consequences. In this context, computational fluid…
The structural properties of fluids whose molecules interact via potentials with a hard-core plus n piece-wise constant sections of different widths and heights are derived using a (semi-analytical) rational-function approximation method.…
We analyze a one-component simple fluid in a liquid-vapor coexistence state, which forms an arbitrarily curved interface. By using an approach based on density functional theory, we obtain an exact and simple expression for the grand…
A theoretical analysis is presented of a nematic liquid crystal confined between substrates pat- terned with squares that promote vertical and planar alignment. Two approaches are used to eluci- date the behavior across a wide range of…
This paper is the fourth in a series devoted to identifying and explaining the properties of strongly correlating liquids, i.e., liquids where virial and potential energy correlate better than 90% in their thermal equilibrium fluctuations…
We discuss in detail a recently proposed hybrid particle-continuum scheme for complex fluids and evaluate it at the example of a confined homopolymer solution in slit geometry. The hybrid scheme treats polymer chains near the impenetrable…
Employing simplified models in computer simulation is on the one hand often enforced by computer time limitations but on the other hand it offers insights into the molecular properties determining a given physical phenomenon. We employ this…
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…
The striking behavior of water has deserved it to be referred to as an "anomalous" liquid. The water anomalies are greatly amplified in metastable (supercooled/stretched) regions. This makes difficult a complete experimental description…
We present a systematic study of the self-diffusion coefficient for a fluid of particles interacting via the square-well pair potential by means of molecular dynamics simulations in the canonical (N,V,T) ensemble. The discrete nature of the…
Two-component liquid-vapor systems are modeled as two bulk phases divided by a two-dimensional surface phase and the mass and momentum balances are theoretically studied. Comparing the derived equations with some typical models of surface…
The focus of the present work is the application of the random phase approximation (RPA), derived for inhomogeneous fluids [Frydel and Ma, Phys. Rev. E 93, 062112 (2016)], to penetrable-spheres. As penetrable-spheres transform into…
The fluctuation-induced interaction between two rod-like, rigid inclusions in a fluid vesicle is studied by means of canonical ensemble Monte Carlo simulations. The vesicle membrane is represented by a triangulated network of hard spheres.…
We develop a theory for the description of ionic liquids (ILs) confined in a porous medium formed by a matrix of immobile randomly placed uncharged particles. The IL is modelled as an electroneutral mixture of hardsphere anions and flexible…