Related papers: Parameterized Density Functional Models for Block …
This paper focuses on the analysis of a free energy functional, that models a dilute suspension of magnetic nanoparticles in a two-dimensional nematic well. The {\it first part} of the article is devoted to the asymptotic analysis of global…
The influence of poor solvent quality on fluid demixing of a model mixture of colloids and nonadsorbing polymers is investigated using density functional theory. The colloidal particles are modelled as hard spheres and the polymer coils as…
We present a generalized theory for studying phase separation in blends of polymers containing dipoles on their backbone. The theory is used to construct co-existence curves and to study the effects of dipolar interactions on interfacial…
We present calculations on the deformation of two- and three-layer electret systems. The electrical field is coupled with the stress-strain equations by means of the Maxwell stress tensor. In the simulations, two-phase systems are…
We provide a rigorous derivation of a class of double-hybrid approximations, combining Hartree-Fock exchange and second-order Moller-Plesset correlation with a semilocal exchange-correlation density functional. These double-hybrid…
In systems characterized by a rough potential energy landscape, local energetic minima and saddles define a network of metastable states whose topology strongly influences the dynamics. Changes in temperature, causing the merging and…
We use density functional theory to describe the phase behaviors of rigid molecules. The construction of kernel function G(x, P, x, P) is discussed. Excluded-volume potential is calculated for two types of molecules with C_{2v} symmetry.…
We study the properties of convex functionals which have been proposed for the simulation of charged molecular systems within the Poisson-Boltzmann approximation. We consider the extent to which the functionals reproduce the true…
Partitioning of (bio)materials in polymeric mixtures is a key phenomenon both in cellular environments, as well as in industrial applications. In cells, several macromolecules are suspended within different biomolecular phases. On the other…
We study time-dependent density segregation of granular mixtures flowing over an inclined plane. Discrete Element Method (DEM) simulations in a periodic box are performed for granular mixtures of same size and different density particles…
We investigate self-avoiding walk models of linear block copolymers adsorbed at a surface and desorbed by the action of a force. We rigorously establish the dependence of the free energy on the adsorption and force parameters, and the form…
Density-functional theory is applied to compute the ground-state energies of quantum hard-sphere solids. The modified weighted-density approximation is used to map both the Bose and the Fermi solid onto a corresponding uniform Bose liquid,…
Covariant density functionals have been successfully applied to the description of finite nuclei and dense nuclear matter. These functionals are often constructed by introducing density dependence into the nucleon-meson couplings, typically…
The granular microstructure of metals evolves significantly during thermomechanical processing through viscoplastic deformation and recrystallization. Microstructural features such as grain boundaries (GBs), subgrains, localized deformation…
We analyze the structure of the Fundamental Measure Theory for the free energy density functional of hard sphere mixtures. A comparative study of the different versions of the theory, and other density functional approaches, is done in…
We examine statics and dynamics of phase-separated states of dilute binary mixtures using density functional theory. In our systems, the difference in the salvation chemical potential $\Delta\mu_s$ between liquid and gas is considerably…
The effective pair potentials between different kinds of dendrimers in solution can be well approximated by appropriate Gaussian functions. We find that in binary dendrimer mixtures the range and strength of the effective interactions…
The assembly of proteins in membranes plays a key role in many crucial cellular pathways. Despite their importance, characterizing transmembrane assembly remains challenging for experiments and simulations. Equilibrium molecular dynamics…
We derive a continuum-level plasticity model for polycrystalline materials in the high energy density regime, based on a single dislocation density and single mobility mechanism, with an evolution model for the dislocation density. The…
We present the second of two articles on the small volume fraction limit of a nonlocal Cahn-Hilliard functional introduced to model microphase separation of diblock copolymers. After having established the results for the sharp-interface…