Related papers: Phase behaviour of a symmetrical binary fluid mixt…
Various Monte Carlo techniques are used to determine the complete phase diagrams of the square well model for the attractive ranges $\lambda = 1.15$ and $\lambda = 1.25$. The results for the latter case are in agreement with earlier Monte…
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…
A multiscale scheme combining molecular dynamics (MD) and microscopic phase-field theory is proposed to study the structural phase transformations in solids with inhomogeneous strain field. The approach calculates strain response based on…
We revisit the structure of the phase diagram of the two-component mean-field Bose mixture at finite temperatures, considering both the cases of attractive and repulsive interspecies interactions. In particular, we analyze the evolution of…
Monte Carlo simulations at constant pressure are performed to study coexistence and interfacial properties of the liquid-solid transition in hard spheres and in colloid-polymer mixtures. The latter system is described as a one-component…
We have used Monte Carlo NPT computer simulations to study a system of spherical fan shaped particles made of three hard discs fused along a common diameter. The calculated equation of state indicates a strong, entropy driven, first order…
Fluids with competing short range attraction and long range repulsive interactions between the particles can exhibit a variety of microphase separated structures. We develop a lattice-gas (generalised Ising) model and analyse the phase…
We propose a model to study symmetric binary fluids, based in the mesoscopic molecular simulation technique known as multiparticle collision, where space and state variables are continuous while time is discrete. We include a repulsion rule…
The blinking-checkers model [F. Caupin and M. A. Anisimov, Phys. Rev. Lett, 127,185701 (2021)] is a minimal lattice model which has demonstrated that, in the meanfield approximation, it can reproduce the phenomenon of fluid polyamorphism.…
We present a simulation of the SU(3) spin model with chemical potential using a recently proposed flux representation. In this representation the complex phase problem is avoided and a Monte Carlo simulation in terms of the fluxes becomes…
Systems of two coupled bosonic species are studied using Mean Field Theory and Quantum Monte Carlo. The phase diagram is characterized both based on the mobility of the particles (Mott insulating or superfluid) and whether or not the system…
The magnetization process of a frustrated spin-1/2 spin-dimer model on a square lattice is investigated by means of a sign-problem-free quantum Monte Carlo algorithm developed recently. Rich field-induced quantum phases are discovered. We…
Phase separation in binary and ternary fluids is studied using a two dimensional Lattice Gas Automata. The lengths, given by the the first zero crossing point of the correlation function and the total interface length is shown to exhibit…
The phase transition of a fluid adsorbed in a heterogeneous system is studied with two simple lattice gas models within the framework of a mean-field theory. Despite the different origin of the heterogeneity (spatial variation of binding…
Nematic liquid crystals confined to geometrically as well as chemically patterned substrate on one end and a flat substrate with strong anchoring on the other is studied using non-Boltzmann Monte Carlo methods. We observe significant…
The possibility to induce demixing in a colloidal mixture by adding small polymers, or other equivalent depletant agents, is theoretically investigated. By use of Mean Field Theory, suitably generalized to deal with short range effective…
This paper describes an isobaric semi-grand canonical ensemble Monte Carlo scheme for the accurate study of phase behaviour in ternary fluid mixtures under the experimentally relevant conditions of prescribed pressure, temperature and…
The bulk phase behavior of a fluid is typically altered when the fluid is brought into confinement by the walls of a random porous medium. Inside the porous medium, phase transition points are shifted, or may disappear altogether. A crucial…
A binary liquid near its consolute point exhibits critical fluctuations of the local composition; the diverging correlation length has always challenged simulations. The method of choice for the calculation of critical points in the phase…
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…