Related papers: Minkowski functionals for phase behavior under con…
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…
Two-dimensional nematics possess peculiar properties that have been studied recently using computer simulation and various theoretical models. Here we review our own contribution to the field using density-functional theory, and present…
The formalism of density functional theory (DFT) can be easily extended to the time dependent case (TDDFT). However, while in the static case the theory is well established and is expected to be, at least in principle, an exact approach for…
While in principle, finite temperature density functional theory (ftDFT) should be a powerful tool for the study of crystallization, in practice this has not so far been the case. Progress has been hampered by technical problems which have…
Two different theories are used to understand the liquid-vapor interfaces: the Van der Waals theory and the capillary waves theory. But comparing both come up a problem of interpretation of the interface density profiles obtained, for…
Density Functional Theory (DFT) is a robust framework for modeling interacting many-body systems, including the equation of state (EoS) of dense matter. Many models, however, rely on energy functionals based on assumptions that have not…
We propose a novel method for the description of spatial patterns formed by a coverage of point sets representing galaxy samples. This method is based on a complete family of morphological measures known as Minkowski functionals, which…
Predicting interfacial thermodynamics across molecular and continuum scales remains a central challenge in computational science. Classical density functional theory (cDFT) provides a first-principles route to connect microscopic…
Experiments of the recrystallization processes in two-dimensional complex plasmas are analyzed in order to rigorously test a recently developed scale-free phase transition theory. The "Fractal-Domain-Structure" (FDS) theory is based on the…
Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…
Colloidal particles that are confined to an interface such as the air-water interface are an example of a two-dimensional fluid. Such dispersions have been observed to spontaneously form cluster and stripe morphologies in certain systems…
We present a morphological analysis of atom probe data of nanoscale microstructural features, using methods developed by the astrophysics community to describe the shape of superclusters of galaxies. We describe second-phase regions using…
Rigorous mathematical foundations of density functional theory are revisited, with some use of infinitesimal (nonstandard) methods. A thorough treatment is given of basic properties of internal energy and ground-state energy functionals…
We survey recent developments in fractal analysis of regular and slow-fast dynamical systems using Minkowski dimension. Our focus is on spiral trajectories near monodromic limit periodic sets in regular systems and entry-exit sequences in…
We present the results of molecular dynamics computer simulations of a binary Lennard-Jones liquid confined between two parallel rough walls. These walls are realized by frozen amorphous configurations of the same liquid and therefore the…
We carry out numerical evaluations of the motion of classical particles in Minkowski Space $\mathbb{M}^{4}$ which are confined to the inside of a bag. In particular, we analyze the structure of the paths evolving from the breaking of the…
Extending mode-coupling theory, we elaborate a microscopic theory for the glass transition of liquids confined between two parallel flat hard walls. The theory contains the standard MCT equations in bulk and in two dimensions as limiting…
We investigate the behavior of a patchy particle model close to a hard-wall via Monte Carlo simulation and density functional theory (DFT). Two DFT approaches, based on the homogeneous and inhomogeneous versions of Wertheim's first order…
Ionic fluids under conductive confinement are central to technologies such as batteries, supercapacitors, and fuel cells. Their interfacial behavior governs energy storage and electrochemical processes. Despite their importance, the…
We provide novel random surface density functional theory (RSDFT) formulation in the case of geometric heterogeneous surface of solid media which is essential for description of thermodynamic properties of confined fluids. The major…