Search results for "Tricritical point"

Liquid-vapour phase behaviour of a symmetrical binary fluid mixture

1998

Using Monte-Carlo simulation and mean field calculations, we study the liquid-vapour phase diagram of a square well binary fluid mixture as a function of a parameter $\delta$ measuring the relative strength of interactions between particles of dissimilar and similar species. The results reveal a rich variety of liquid-vapour coexistence behaviour as $\delta$ is tuned. Specifically, we uncover critical end point behaviour, a triple point involving a vapour and two liquids of different density, and tricritical behaviour. For a certain range of $\delta$, the mean field calculations also predict a `hidden' (metastable) liquid-vapour binodal.

Quantum Effects and Phase Transitions in Adsorbed Molecular Layers

1998

Phase transitions in adsorbed (two dimensional) fluids and in adsorbed layers of molecules are studied with a combination of path integral Monte Carlo (PIMC), Gibbs ensemble Monte Carlo (GEMC) and finite size scaling techniques. Entropy driven phase transitions in systems with purely repulsive interactions are analyzed as well phase diagrams of fluids with internal quantum states. Adsorbed layers of H 2 molecules at a full monolayer coverage in the \(\sqrt 3 \times \sqrt 3 \) structure have a higher transition temperature to the disordered phase compared to the system with the heavier D 2 molecules, this effect is analyzed by PIMC. Linear N 2 molecules adsorbed on graphite show a transition…

Phase diagram of polymer blends in confined geometry

2001

Within self-consistent field theory we study the phase behavior of a symmetrical binary AB polymer blend confined into a thin film. The film surfaces interact with the monomers via short range potentials. One surface attracts the A component and the corresponding smei-infinite system exhibits a first order wetting transition. The surface interaction of the opposite surface is varied as to study the crossover from capillary condensation for symmetric surfaces fields to the interface localization/delocalization transition for antisymmetric surface fields. In the former case the phase diagram has a single critical point close to the bulk critical point. In the latter case the phase diagram exh…

Critical point and coexistence curve properties of the Lennard-Jones fluid: A finite-size scaling study

1995

Monte Carlo simulations within the grand canonical ensemble are used to explore the liquid-vapour coexistence curve and critical point properties of the Lennard-Jones fluid. Attention is focused on the joint distribution of density and energy fluctuations at coexistence. In the vicinity of the critical point, this distribution is analysed using mixed-field finite-size scaling techniques aided by histogram reweighting methods. The analysis yields highly accurate estimates of the critical point parameters, as well as exposing the size and character of corrections to scaling. In the sub-critical coexistence region the density distribution is obtained by combining multicanonical simulations wit…

The interplay between wetting and phase behaviour in binary polymer films and wedges: Monte Carlo simulations and mean field calculations

2005

By confining a binary mixture, one can profoundly alter its miscibility behaviour. The qualitative features of miscibility in confined geometry are rather universal and are shared by polymer mixtures as well as small molecules, but the unmixing transition in the bulk and the wetting transition are typically well separated in polymer blends. We study the interplay between wetting and miscibility of a symmetric polymer mixture via large scale Monte Carlo simulations in the framework of the bond fluctuation model and via numerical self-consistent field calculations. The film surfaces interact with the monomers via short-ranged potentials, and the wetting transition of the semi-infinite system …

Wetting of a short chain liquid on a brush: First-order and critical wetting transitions

2001

We investigate the wetting behaviour of short chains on a surface covered with a brush of end-grafted chains of the same architecture by a combination of self-consistent field calculations and liquid-state theory. The surface interacts with the monomers via (non-retarded) van der Waals interactions of strength A. At low grafting densities, we find first-order wetting transitions. The value of the effective Hamaker constant Awet > 0, at which the transition occurs, decreases and the strength of the first-order transition becomes weaker as we increase the grafting density. In an intermediate range of grafting densities, we encounter second-order wetting transitions at a vanishing Hamaker cons…

Critical Phenomena at the Surface of Systems Undergoing a Bulk First Order Transition: Are They Understood?

2002

Systems that exhibit a first-order phase transition in the bulk, such as binary alloys where the order parameter vanishes discontinuously at some critical value of a control parameter, may show a continuous vanishing of the local order parameter at the surface. This “surface-induced disordering” is described theoretically as a variant of critical wetting, where an interface between the locally disordered surface and the ordered bulk gradually moves towards the bulk. We test this description by Monte Carlo simulations for a body centered cubic model alloy, with interactions between nearest and next nearest neighbors, for which the phase diagram in the bulk has been calculated very accurately…

Interface localisation-delocalisation transition in a symmetric polymer blend: a finite-size scaling Monte Carlo study

2001

Using extensive Monte Carlo simulations we study the phase diagram of a symmetric binary (AB) polymer blend confined into a thin film as a function of the film thickness D. The monomer-wall interactions are short ranged and antisymmetric, i.e, the left wall attracts the A-component of the mixture with the same strength as the right wall the B-component, and give rise to a first order wetting transition in a semi-infinite geometry. The phase diagram and the crossover between different critical behaviors is explored. For large film thicknesses we find a first order interface localisation/delocalisation transition and the phase diagram comprises two critical points, which are the finite film w…

Phase Transitions in Classical Fluids and Fluids with Internal Quantum States in Two Dimensions: Computer Simulations and Theory

1993

1)We investigate the properties of a model fluid whose molecules have classical degrees of freedom in two dimensions and two internal quantum states. The attractive interactions are “turned on” when the internal states are hybridized, corresponding to the molecules acquiring a “dipole” moment. The phase diagram of this system in the temperature- density plane is investigated by a combination of path integral Monte Carlo and block size analysis techniques. The results are compared with mean- field—theory predictions. 2) We present molecular dynamics simulation results of quenches into the unstable region of a two-dimensional Lennard-Jones system. The evolution of the system from the non-equi…

Monte Carlo renormalization group methods

2014