Related papers: Bulk structural informations from density function…
The fractional quantum Hall effect remains a captivating area in condensed matter physics, characterized by strongly correlated topological order, which manifests as fractionalized excitations and anyonic statistics. Numerical simulations,…
We simulate a hard-sphere liquid in confined geometry where the separation of the two parallel, hard walls is smaller than two particle diameters. By systematically reducing the wall separation we analyze the behavior of structural and…
Bladder function is typically assessed through pressure volume relations, compliance indices and flow measurements, whereas structural evaluation relies largely on qualitative imaging findings. These approaches do not formally quantify how…
Using the Fundamental-Measure Density Functional Theory, we have studied theoretically the phase behavior of extremely confined mixtures of parallel hard squares in slit geometry. The pore width is chosen such that configurations consisting…
Context. A porous and/or fractal description can generally be applied where particles have undergone coagulation into aggregates. Aims. To characterise finite-sized, porous and fractal particles and to understand the possible limitations of…
In this work we examine thermodynamics of fluid with "molecules" represented by two fused hard spheres, decorated by the attractive square-well sites. Interactions between these sites are of short-range and cause association between the…
Using tangent bundle geometry we construct an equivalent reformulation of classical field theory on flat spacetimes which simultaneously encodes the perspectives of multiple observers. Its generalization to curved spacetimes realizes a new…
A three-dimensional simulation model is proposed here to study the erosive wear of structure caused by solid particles, which accounts for the accumulation of surface deformation and degradation during the erosion process. Although there…
Soft gels, formed via the self-assembly of particulate organic materials, exhibit intricate multi-scale structures that provides them with flexibility and resilience when subjected to external stresses. This work combines molecular…
Froth flotation predominantly separates particles according to their differences in wettability. However, other particle properties such as size, shape or density significantly influence the separation outcome as well. Froth flotation is…
Equilibrium polyethylene crystal structure, cohesive energy, and elastic constants are calculated by density-functional theory applied with a recently proposed density functional (vdW-DF) for general geometries [Phys. Rev. Lett. 92, 246401…
We report theoretical and numerical evaluations of the phase diagram for a model of patchy particles. Specifically we study hard-spheres whose surface is decorated by a small number f of identical sites ("sticky spots'') interacting via a…
We introduce a simple spherical model whose structural properties are similar to the ones generated by models with directional interactions, by employing a binary mixture of large and small hard spheres, with a square-well attraction acting…
We numerically analyse the density field of three-dimensional randomly jammed packings of monodisperse soft frictionles spherical particles, paying special attention to fluctuations occurring at large lengthscales. We study in detail the…
We present an accurate and efficient framework for real-space Hubbard-corrected density functional theory. In particular, we obtain expressions for the energy, atomic forces, and stress tensor suitable for real-space finite-difference…
A simple model for the formation of the polymer-enzyme conjugates has been proposed and described using corresponding extension of the Wertheim's first-order thermodynamic perturbation theory (TPT1) for the system of associating chain…
In this work we give a comprehensive derivation of an exact and numerically feasible method to perform ab-initio calculations of quantum particles interacting with a quantized electromagnetic field. We present a hierachy of…
We investigate the structural, vibrational, and mechanical properties of jammed packings of deformable particles with shape degrees of freedom in three dimensions (3D). Each 3D deformable particle is modeled as a surface-triangulated…
We report a detailed study, using state-of-the-art simulation and theoretical methods, of the depletion potential between a pair of big hard spheres immersed in a reservoir of much smaller hard spheres, the size disparity being measured by…
In the spirit of the White-Bear version of fundamental measure theory we derive a new density functional for hard-sphere mixtures which is based on a recent mixture extension of the Carnahan-Starling equation of state. In addition to the…