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A phase-field crystal model based on the density-field approach incorporating high-order interparticle direct correlations is developed to study vapor-liquid-solid coexistence and transitions within a single continuum description.…
Standard X-ray crystallography methods use free-atom models to calculate mean unit cell charge densities. Real molecules, however, have shared charge that is not captured accurately using free-atom models. To address this limitation, a…
Recently, it was shown that a theoretical description of nucleation based on fluctuating hydrodynamics and classical density functional theory can be used to determine non-classical nucleation pathways for crystallization (Lutsko, Sci. Adv.…
A cascade of phase transitions from square to hexagonal lattice is studied in 2D system of particles interacting via core-softened potential. Due to the presence of two length-scales of repulsion, different local configurations with four,…
We study the Sakai-Sugimoto model of holographic QCD at zero temperature and finite chemical potential. We find that as the baryon chemical potential is increased above a critical value, there is a phase transition to a nuclear matter phase…
We calculate the density of states of a binary Lennard-Jones glass using a recently proposed Monte Carlo algorithm. Unlike traditional molecular simulation approaches, the algorithm samples distinct configurations according to…
We analyze the simplest problem of electrochemical relaxation in more than one dimension - the response of an uncharged, ideally polarizable metallic sphere (or cylinder) in a symmetric, binary electrolyte to a uniform electric field. In…
We develop a general theory of electric polarization induced by inhomogeneity in crystals. We show that contributions to polarization can be classified in powers of the gradient of the order parameter. The zeroth order contribution reduces…
Equations for the transformed volume fraction of a spherical particle with nucleation on its surface, both nonisothermal and isothermal, are derived in the framework of Kolmogorov method adapted for this problem. Characteristic parameters…
We study the quantum phase transition of a N two-level atomic ensemble interacting with an optical degenerate parametric process, which can be described by the finite size Dicke Hamiltonian plus counter-rotating and quadratic field terms.…
We develop a new approach to determining LJ-EAM potentials for alloys and use these to determine the solid-liquid phase diagrams for binary metallic alloys using Kofke's Gibbs-Duhem integration technique combined with semigrand canonical…
We investigate crystal nucleation in supersaturated colloid suspensions using enhanced molecular dynamics simulations augmented with machine learning techniques. The simulations reveal that crystallization in the model colloidal system…
Compared to pure fluids, binary mixtures display a very diverse phase behavior, which depends sensitively on the parameters of the microscopic potential. Here we investigate the phase diagrams of simple model mixtures by use of a…
We consider a mixture of hard core bosonic polar molecules, interacting via repulsive dipole-dipole interaction, and one atomic bosonic species. The mixture is confined on a two-dimensional square lattice and, at low enough temperatures,…
The conventional theory of homogeneous and heterogeneous nucleation in a supersaturated vapor is tested by Monte Carlo simulations of the lattice gas (Ising) model with nearest-neighbor attractive interactions on the simple cubic lattice.…
Particle-stabilised emulsions are a cornerstone of soft matter science due to their broad application and fundamental relevance. Computer simulations provide key insights into the formation and behaviour of these emulsions, yet current…
Two-component Bose-Einstein condensates are considered within a number conserving version of the Bogoliubov theory. We show that the Bogoliubov vacuum state can be obtained in the particle representation in a simple form. We predict…
Scaled particle theory for a binary mixture of hard discorectangles and for a binary mixture of hard rectangles is used to predict possible liquid-crystal demixing scenarios in two dimensions. Through a bifurcation analysis from the…
The role of saturation for cluster formation in finite systems such as atomic nuclei is analyzed by considering three length-scale ratios, and performing deformation-constrained self-consistent mean-field calculations. The effect of…
To assess the possibility of homogeneous nucleation of quark matter in magnetars, we investigate the formation of chirally symmetric droplets in a cold and dense environment in the presence of an external magnetic field. As a framework, we…