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Density functional theory (DFT) is the de facto approach for predicting self-consistent-field electronic structures of ground-state configurations of complex atoms, molecules, and solids and providing their property data for materials…
We investigate the liquid state structure of the two-dimensional (2D) model introduced by Barkan et al. [Phys. Rev. Lett. 113, 098304 (2014)], which exhibits quasicrystalline and other unusual solid phases, focussing on the radial…
Solid materials are commonly classified as crystalline or amorphous based on the presence or absence of long-range order.Metal-organic frameworks (MOFs), like other solids,also display markedly different properties and functions in these…
Wet granular materials are characterized by a defined bond energy in their particle interaction such that breaking a bond implies an irreversible loss of a fixed amount of energy. Associated with the bond energy is a nonequilibrium…
A density functional for the lattice gas (Ising model) from fundamental measure theory is applied to the problem of droplet states in three-dimensional, finite systems. Similar to previous simulation studies, the sequence of droplets…
Colloidal particles are often seen as big atoms that can be directly observed in real space. They are therefore playing an increasingly important role as model systems to study processes of interest in condensed matter physics such as…
The dielectric properties of molecules or nanostructures are usually modified in a complex manner, when assembled into a condensed phase. We propose a first-principles method to compute polarizabilities of sub-entities of solids and…
A model of two-component relativistic fluid is considered, and the thermal nature of coupling between the fluid constituents is outlined. This thermal coupling is responsible for non-ideality of the fluid composite where the components are…
We study the formation of large-scale coherent structures (a condensate) for a system of two weakly interacting classical waves. Using the coupled defocusing nonlinear Schr\"odinger (NLS) equations as a representative model, we focus on…
In this paper we present a modeling approach to bridge the atomistic with macroscopic scales in crystalline materials. The methodology combines identification and modeling of the controlling unit processes at microscopic level with the…
The aim of this paper is to discuss some basic notions regarding generic glass forming systems composed of particles interacting via soft potentials. Excluding explicitly hard-core interaction we discuss the so called `glass transition' in…
Molecular dynamic simulations were employed to study a water-like model confined between hydrophobic and hydrophilic plates. The phase behavior of this system is obtained for different distances between the plates and particle-plate…
Fluidisation is the process by which the weight of a bed of particles is supported by a gas flow passing through it from below. When fluidised materials flow down an incline, the dynamics of the motion differ from their non-fluidised…
In this work, we consider a system of two wave equations coupled by velocities in one-dimensional space, with one boundary fractional damping. First, we show that the system is strongly asymptotically stable if and only if the coupling…
In contrast to three-dimensional (3D) crystals that melt via a first-order transition, two-dimensional (2D) crystals can exhibit various melting scenarios under different temperatures, pressures, and particle interactions, particularly when…
We consider a model fluid with long-ranged, dispersion interparticle potentials confined between competing parallel walls. One wall is solvophilic and would be completely wet at bulk liquid-gas coexistence while the other is solvophobic and…
Diffusion in colloidal suspensions can be very slow due to the cage effect, which confines each particle within a short radius on one hand, and involves large-scale cooperative motions on the other. In search of insight into this…
Metastable gels formed by weakly attractive colloidal particles display a distinctive two-stage time-dependent settling behavior under their own weight. Initially a space-spanning network is formed that for a characteristic time, which we…
We perform numerical simulations of purely repulsive soft colloidal particles interacting via a generalized elastic potential and constrained to a two-dimensional plane and to the surface of a spherical shell. For the planar case, we…
We study the temperature dependence of static and dynamic responses of Coulomb interacting particles in two-dimensional traps across the thermal crossover from an amorphous solid- to liquid-like behaviors. While static correlations, that…