Related papers: Phase Diagram and Structure Map of Binary Nanopart…
The equilibrium conformations of a flexible permanent magnetic chain that consists of a sequence of linked magnetic colloidal nanoparticles with short-ranged Lennard-Jones attractive interactions (Stockmayer polymer) are thoroughly analysed…
A modification of structural phase-field crystal (XPFC) model for an arbitrary pair interaction potential is presented. Formation of 1D and 2D structures for the Lennard-Jones (LJ) potential was studied numerically. The equilibrium lattice…
A theoretical model of shape-anisometric particles embedded in a cubic lattice is formulated for binary mixtures combining rod-like, plate-like and spherical particles. The model aims at providing a tool for the prediction and…
We study binary mixtures of ultra-cold atoms, confined to one dimension in an optical lattice, with commensurate densities. Within a Luttinger liquid description, which treats various mixtures on equal footing, we derive a system of…
We report a computer-simulation study of the equilibrium phase diagram of a three-dimensional system of particles with a repulsive step potential. Using free-energy calculations, we have determined the equilibrium phase diagram of this…
In a recent article, Wang et al (Phys. Chem. Chem. Phys., 22, 10624 (2020)) introduced a new class of interparticle potential for molecular simulations. The potential is defined by a single range parameter, eliminating the need to decide…
The Lennard-Jones potential is perhaps one of the most widely-used models for the interaction of uncharged particles, such as noble gas solids. The phase diagram of the classical LJ solid is known to exhibit transitions between hcp and fcc…
A smooth path of rearrangement from the body-centered cubic (bcc) to the face-centered cubic (fcc) lattice is obtained by introducing a single parameter to cuboidal lattice vectors. As a result, we obtain analytical expressions in terms of…
The phase diagram of binary mixtures of particles interacting via a pair potential of parallel dipoles is computed at zero temperature as a function of composition and the ratio of their magnetic susceptibilities. Using lattice sums, a rich…
The self-assembly of binary nanoparticle superlattices from colloidal mixtures is a promising method for the fabrication of complex colloidal co-crystal structures. However, binary mixtures often form amorphous or metastable phases instead…
The gas-liquid phase transition of the three-dimensional Lennard-Jones particles system is studied by molecular dynamics simulations. The gas and liquid densities in the coexisting state are determined with high accuracy. The critical point…
The ground-state of two-dimensional (2D) systems of classical particles interacting pairwisely by the generalized Lennard-Jones potential is studied. Taking the surface area per particle $A$ as a free parameter and restricting oneself to…
A class of binary mixtures of Janus fluids formed by colloidal spheres with the hydrophobic hemispheres constrained to point either up or down are studied by means of Gibbs ensemble Monte Carlo simulations and simple analytical…
Studying physical mechanisms and common geometric principles underlying known spherical packings is crucial for rational design of synthetic nanocontainers. Here we model the growth of small spherical shells containing n<72 identical…
We study a system of heteronuclear molecules on a triangular lattice and analyze the potential of this system for the experimental realization of a supersolid phase. The ground state phase diagram contains superfluid, solid and supersolid…
We use simulation-based supervised machine learning and classical density functional theory to investigate bulk and interfacial phenomena associated with phase coexistence in binary mixtures. For a prototypical symmetrical Lennard-Jones…
Phase separation in binary mixtures in the presence of Janus particles has been studied in terms of a Cahn-Hilliard model coupled to the Langevin equations describing the particle dynamics. We demonstrate that the phase separation process…
We study a system of ultra-cold fermionic polar molecules in a two-dimensional square lattice interacting via both the long-ranged dipole-dipole interaction and a short-ranged on-site attractive interaction. Singlet superfluid, charge…
We have carried out extensive equilibrium molecular dynamics (MD) simulations to investigate the Liquid-Vapor coexistence in partially miscible binary and ternary mixtures of Lennard-Jones (LJ) fluids. We have studied in detail the time…
To learn about basic aspects of nano-scale spherical molecular shells during their formation, spherically curved two-dimensional N-particle Lennard-Jones systems are simulated, studying curvature evolution paths at zero-temperature. For…