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Using numerical simulations, we study the dynamical evolution of particles interacting via competing long-range repulsion and short-range attraction in two dimensions. The particles are compressed using a time-dependent quasi-one…
We study numerically the crystallization of a hard-sphere mixture with 8\% polydispersity. Although often used as a model glass former, for small system sizes we observe crystallization in molecular dynamics simulations. This opens the…
The structural properties of dense random packings of identical hard spheres (HS) are investigated. The bond order parameter method is used to obtain detailed information on the local structural properties of the system for different…
This article reviews the main features of the transport properties of single fractures. A particular attention paid to fractures in geological materials which often display a roughness covering a broad range of length scales. Because of the…
Single-file diffusion is a one-dimensional interacting infinite-particle system in which the order of particles never changes. An intriguing feature of single-file diffusion is that the mean-square displacement of a tagged particle exhibits…
In this article we obtain a fundamental measure functional for the model of aligned hard hexagons in the plane. Our aim is not just to provide a functional for a new, admittedly academic, model, but to investigate the structure of…
The impact of confinement on self-assembly of particles interacting with short-range attraction and long-range repulsion (SALR) potential is studied for thermodynamic states corresponding to local ordering of clusters or layers in the bulk.…
A quantum Monte Carlo simulation of a system of hard rods in one dimension is presented and discussed. The calculation is exact since the analytical form of the wavefunction is known, and is in excellent agreement with predictions obtained…
The paper addresses the single-file diffusion in the presence of an absorbing boundary. The emphasis is on an interplay between the hard-core interparticle interaction and the absorption process. The resulting dynamics exhibits several…
We calculate thermodynamic and structural quantities of a fluid of hard spheres of diameter $\sigma$ in a quasi-one-dimensional pore with accessible pore width $W $ smaller than $\sigma$ by applying a perturbative method worked out earlier…
Using event-driven molecular dynamics simulations, we quantify how the self diffusivity of confined hard-sphere fluids depends on the nature of the confining boundaries. We explore systems with featureless confining boundaries that treat…
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…
The statistical mechanics of a treelike polymer in a confining volume is relevant to the packaging of the genome in RNA viruses. Making use of the mapping of the grand partition function of this system onto the statistical mechanics of a…
Single-file transport refers to the motion of particles in a narrow channel, such that they cannot bypass each other. This constraint leads to strong correlations between the particles, described by correlation profiles, which measure the…
Rigorous theories connecting physical properties of a heterogeneous material to its microstructure offer a promising avenue to guide the computational material design and optimization. We present here an efficient Fourier-space based…
We study spatial correlations and structure factors in a three-state stochastic lattice gas, consisting of holes and two oppositely ``charged'' species of particles, subject to an ``electric'' field at zero total charge. The dynamics…
Using first principles simulations we have investigated the structural and bonding properties of dense fluid oxygen up to 180 GPa. We have found that band gap closure occurs in the molecular liquid, with a "slow" transition from a…
The structural properties of additive binary hard-sphere mixtures are addressed as a follow-up of a previous paper [S. Pieprzyk et al., Phys. Rev. E 101, 012117 (2020)]. The so-called rational-function approximation method and an approach…
We study how confining the equilibrium hard-sphere fluid to restrictive one- and two-dimensional channels with smooth interacting walls modifies its structure, dynamics, and entropy using molecular dynamics and transition-matrix Monte Carlo…
We have applied the quantal hypernetted-chain equations in combination with the Rosenfeld bridge-functional to calculate the atomic and the electronic structure of compressed liquid-rubidium under high pressure (0.2, 2.5, 3.9, and 6.1 GPa);…