Related papers: Multilayer approximation for a confined fluid in a…
We describe the thermodynamic state of a single-phase fluid confined to a porous medium with Hill's thermodynamics of small systems, also known as nanothermodynamics. This way of defining small system thermodynamics, with a separate set of…
A novel mechanical approach is developed to explore by means of atom-scale simulation the concept of line tension at a solid-liquid-vapor contact line as well as its dependence on temperature, confinement, and solid/fluid interactions. More…
We study the low temperature properties of a helium-4 fluid confined in nanopores, using large-scale Quantum Monte Carlo simulations with realistic He-He and He-pore interactions. In the narrow-pore limit, the system can be described by the…
We have explored the phase behavior of a set of water-like models in slit pores of nanoscopic dimensions. The interaction between water and pore walls mimics the graphite surface. A version of density functional method is used as…
In this work, the local pressure of fluids confined inside nanoslit pores is predicted within the framework of the density functional theory. The Euler-Lagrange equation in the density functional theory of statistical mechanics is used to…
The confinement of an ionic liquid between charged solid surfaces is treated using an exactly solvable 1D Coulomb gas model. The theory highlights the importance of two dimensionless parameters: the fugacity of the ionic liquid, and the…
Density functional theory is used to study colloidal hard-rod fluids near an individual right-angled wedge or edge as well as near a hard wall which is periodically patterned with rectangular barriers. The Zwanzig model, in which the…
We study the dynamics of ionic liquids in a thin slit pore geometry. Beginning with the classical and dynamic density functional theories for systems of charged hard spheres, an asymptotic procedure leads to a simplified model which…
We formulate a straightforward scheme of statistical mechanics for inhomogeneous systems that includes the virial series in powers of the activity for the grand free energy and density distributions. There, cluster integrals formulated for…
The rational function approximation method, density functional theory, and NVT Monte Carlo simulation are used to obtain the density profiles of multicomponent hard-sphere mixtures near a planar hard wall. Binary mixtures with a size ratio…
We consider a model fluid with long-ranged, dispersion interparticle potentials confined between competing parallel walls. One wall is solvophilic and would be completely wet at bulk liquid-gas coexistence while the other is solvophobic and…
We use simulation-based supervised machine learning and classical density functional theory to investigate bulk and interfacial phenomena associated with phase coexistence in binary mixtures. For a prototypical symmetrical Lennard-Jones…
Integral equation of pure liquids, combined with a new "scaling approximation" based on a corresponding states treatment of pair correlation functions, is used to evaluate approximate structure factors for colloidal fluids constituted of…
Results of a systematic investigation of the vapour-liquid equilibria of 38 individual two-centre Lennard-Jones plus axial pointdipole model fluids (2CLJD) are reported over a range of reduced dipolar momentum 0 $\le \mu^{*2} \le$ 20 and of…
Understanding the structural tendencies of nanoconfined water is of great interest for nanoscience and biology, where nano/micro-sized objects may be separated by very few layers of water. Here we investigate the properties of ice confined…
Liquids displaying strong virial-potential energy correlations conform to an approximate density scaling of their structural and dynamical observables. This scaling property does not extend to the entire phase diagram, in general. The…
We propose an approach that links density functional theory (DFT) and molecular dynamics (MD) simulation to study fluid behavior in nanopores in contact with bulk (macropores). It consists of two principal steps. First, the theoretical…
In this article we calculate the surface phase diagram of a two-dimensional hard-rod fluid confined between two hard lines. In a first stage we study the semi-infinite system consisting of an isotropic fluid in contact with a single hard…
In this report, an analytic model to predict phase transitions of confined fluids in nano systems is presented and it is used to predict the behavior of the confined fluid in nanotubes and nanoslits. In our approach besides including a…
The dynamical correlations of a model consisting of particles constrained on the line and interacting with a nearest--neighbour Lennard--Jones potential are computed by molecular--dynamics simulations. A drastic qualitative change of the…