Related papers: Thermodynamic Charge Partition in Accumulation-Lay…
Using the recently developed so-called White Bear version of Rosenfeld's Fundamental Measure Theory we calculate the depletion potentials between a hard-sphere colloidal particle in a solvent of small hard spheres and simple models of…
The recently introduced nested sampling algorithm allows the direct and efficient calculation of the partition function of atomistic systems. We demonstrate its applicability to condensed phase systems with periodic boundary conditions by…
The free energy and other thermodynamic properties of hexagonal-close-packed iron are calculated by direct {\em ab initio} methods over a wide range of pressures and temperatures relevant to the Earth's core. The {\em ab initio}…
The interaction between an electric field and the electric charges in a material is described by electrostatic screening, which in metallic systems is commonly thought to be confined within a distance of the order of the Thomas-Fermi…
The derivation of density functional energies from the random phase approximation of self-consistent mean field theory is generalized and applied to a binary blend of diblock copolymers and homopolymers. A nonlocal transformation is…
The triboelectric charging of particles depends on the contact area of the particle and the contacting surface. Even though the surface topology determines the real contact area, particle charging models do not account for surface…
Porous electrodes are found in energy storage devices such as supercapacitors and pseudocapacitors. However, the effect of electrode-pore-size distribution over their energy storage properties remains unclear. Here, we develop a model for…
We derive a general expression for electric and magnetic part of the near-field energy density of $N$ dipoles of temperatures $T_1, \ldots, T_N$ immersed in a background field having a different temperature $T_b$. In contrast to former…
Using the self-consistent Landau-Ginzburg-Devonshire approach we simulate and analyze the spontaneous formation of the domain structure in thin ferroelectric films covered with the surface screening charge of the specific nature…
We study a lattice-gas model of penetrable particles on a square-lattice substrate with same-site and nearest-neighbor interactions. Penetrability implies that the number of particles occupying a single lattice site is unlimited and the…
This paper is concerned with the analysis of effective thermomechanical properties of multi- layered materials of interest for solid oxide fuel cells (SOFC) and lithium ions batteries fabrication. The recently developed asymptotic…
We introduce a general, variational scheme applied to Kohn-Sham density functional theory that allows for partitioning of the ground-state density matrix into distinct spectral domains, each of which spanned by an independent diagonal…
Experimental realizations of a variety of atomic binary Bose-Fermi mixtures have brought opportunities for studying composite quantum systems with different spin-statistics. The binary atomic mixtures can exhibit a structural transition…
Nonlinear elements in a rectifying circuit can be used to harvest energy from thermal fluctuations either steadily or transitorily. We study an energy harvesting system comprising a small variable capacitor (e.g., free standing graphene)…
The phase behavior of colloidal particles embedded in a binary fluid is influenced by wetting layers surrounding each particle. The free energy of the fluid film depends on its morphology, i.e., on size, shape and connectivity. Under rather…
Magnetic particles underpin a broad range of technologies, from water purification and mineral processing to bioseparations and targeted drug delivery. The dynamics of magnetic particles in high-gradient magnetic fields-encompassing both…
Two-dimensional (2D) electronic materials are of significant technological interest due to their exceptional properties and broad applicability in engineering. The transition from nanoscale physics, that dictates their stable…
The Partition function of two Hard Spheres in a Hard Wall Pore is studied appealing to a graph representation. The exact evaluation of the canonical partition function, and the one-body distribution function, in three different shaped pores…
Systems under external confinement and constraints often show interesting properties. In this thesis, we study some systems under external confinement. We begin by finding out the probability distribution of end-to-end separation of a Worm…
We perform computational investigations of electrolyte-mediated interactions of charged colloidal particles confined within nanochannels. We investigate the role of discrete ion effects, valence, and electrolyte strength on colloid-wall…