Related papers: Parameterized Density Functional Models for Block …
In this paper, we are interested in an efficient numerical method for the mixed-dimensional approach to modeling single-phase flow in fractured porous media. The model introduces fractures and their intersections as lower-dimensional…
A thermodynamically consistent phase-field model is developed to study the non-isothermal grain coalescence during the sintering process, with a potential application to the simulation in unconventional sintering techniques, e.g. spark…
The phase-field crystal model is by now widely used in order to predict crystal nucleation and growth. For colloidal solidification with completely overdamped individual particle motion, we show that the phase-field crystal dynamics can be…
A phenomenological mean-field theory is used to investigate the properties of solvent-diluted di-block copolymers (BCP), in which the two BCP components (A and B) form a variety of phases that are diluted by a solvent (S). Using this…
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 consider a free energy functional on the monomer density function that is suitable for the study of coil-globule transition. We demonstrate, with explicitly stated assumptions, why the entropic contribution is in the form of the…
A simple expression for the composition dependence of the Flory-Huggins interaction parameter of polymer/solvent systems reported earlier is used to model the demixing of polymer solutions into two liquid phases. To this end the system…
We introduce an orbital free electron density functional approximation based on alchemical perturbation theory. Given convergent perturbations of a suitable reference system, the accuracy of popular self-consistent Kohn-Sham density…
We analyse a path to construct density functionals for the dispersion interaction energy from an expression in terms of the ground state densities and exchange-correlation holes of the isolated fragments. The expression is based on a…
Phase separation may be driven by the minimization of a suitable free energy ${\cal F}$. This is the case, e.g., for diblock copolimer melts, where ${\cal F}$ is minimized by a steady periodic pattern whose wavelength $\lambda_{GS}$ depends…
We study the phase behavior of mixtures of monodisperse colloidal spheres with a depletion agent which can have arbitrary shape and can possess a polydisperse size or shape distribution. In the low concentration limit, considered here, we…
For a diblock copolymer with total chain length $\gamma>0$ and mass ratio $m\in(-1,1)$, we consider the problem of minimizing the doubly nonlocal free energy $$ \mathcal{E}_{\varepsilon}(u) =\mathcal{H}(u) +\frac{1}{\varepsilon^{2s}}…
A self-consistent spectral density approach (SDA) is applied to the Hubbard model to investigate the possibility of spontaneous ferro- and antiferromagnetism. Starting point is a two-pole ansatz for the single-electron spectral density, the…
Phase field models have been applied in recent years to grain boundaries in single-component systems. The models are based on the minimization of a free energy functional, which is constructed phenomenologically rather than being derived…
Disordered hyperuniform (DHU) systems are recently discovered exotic states of matter, where (normalized) large-scale density fluctuations are completely suppressed as in crystals, even though the systems are isotropic and lack conventional…
We extensively study the phase diagram of a diblock copolymer melt confined in a cylindrical nanopore using real-space self-consistent mean-field theory. We discover a rich variety of new two-dimensional equilibrium structures that have no…
Phase separation, the spontaneous segregation of density, is a ubiquitous phenomenon observed across diverse physical and biological systems. Within a crowd of motile elements, active phase separation emerges from the interplay of activity…
A phase field model of a crystalline material at the mesoscale is introduced to develop the necessary theoretical framework to study plastic flow due to dislocation motion. We first obtain the elastic stress from the phase field free energy…
Amphiphilic block copolymer solutions form various micellar structures including micelles and vesicles. We applied the density functional theory for block copolymers which we have proposed to amphiphilic block copolymer systems. The 3…
Given a vector space of microscopic quantum observables, density functional theory is formulated on its dual space. A generalized Hohenberg-Kohn theorem and the existence of the universal energy functional in the dual space are proven. In…