Surface phase transitions of multiple-site associating fluids

Surface phase transitions of Lennard–Jones (LJ) based two- and four-site associating fluids have been studied for various associating strengths using grand-canonical transition matrix Monte Carlo simulations. Our results suggest that, in the case of a smooth surface, represented by a LJ 9-3-type potential, multiple-site associating fluids display a prewetting transition within a certain temperature range. However, the range of the prewetting transition decreases with increasing associating strength and increasing number of sites on the fluid molecules. With the addition of associating sites on the surface, a quasi-2D vapor–liquid transition may appear, which is observed at a higher surface site density for weaker associating fluids. The prewetting transition at lower associating strength is found to shift towards the quasi-2D vapor–liquid transition with increasing surface site density. However, for highly associating fluids, the prewetting transition is still intact, but shifts slightly towards the lower temperature range. Adsorption isotherms, chemical potentials and density profiles are used to characterize surface phase transitions.     

Employment, Production and Consumption model: Patterns of phase transitions

We have simulated the model of Employment, Production and Consumption (EPC) using Monte Carlo. The EPC model is an agent based model that mimics very basic rules of industrial economy. From the perspective of physics, the nature of the interactions in the EPC model represents multi-agent interactions where the relations among agents follow the key laws for circulation of capital and money. Monte Carlo simulations of the stochastic model reveal phase transition in the model economy. The two phases are the phase with full unemployment and the phase with nearly full employment. The economy switches between these two states suddenly as a reaction to a slight variation in the exogenous parameter, thus the system exhibits strong non-linear behavior as a response to the change of the exogenous parameters.     

Phase transitions and universality in nonequilibrium steady states of stochastic Ising models

We present results of direct computer simulations and of Monte Carlo renormalization group (MCRG) studies of the nonequilibrium steady states of a spin system with competing dynamics and of the voter model. The MCRG method, previously used only for equilibrium systems, appears to give useful information also for these nonequilibrium systems. The critical exponents are found to be of Ising type for the competing dynamics model at its second-order phase transitions, and of mean-field type for the voter model (consistent with known results for the latter).     

On the Euler characteristics of random surfaces

In a Monte Carlo computer experiment, we simulate the Gibbs distribution of nonconnected two-dimensional surfaces isometrically embedded in three-dimensional Euclidean space with fixed boundary and the action given by the area. The simulation involves surfaces built out of plaquettes in a cubical lattice. The foam structure is analyzed in terms of correlations of the local fluctuations in the Euler characteristic and the area. The scaling behavior of the area and the Euler characteristic is discussed by varying the boundary. We show evidence of a phase transition point which is independent of the choice of the boundary. An existence proof is given of the thermodynamic limit for the models considered.Supported in part by the Deutsche Forschungsgemeinschaft and NSF grant No. Phy 81 09110A 01.     

First-order transition in a 2D classical XY-model using microcanonical Monte Carlo simulations

We have simulated two-dimensional classical XY-model in a microcanonical ensemble using the Monte Carlo technique. Simulations were carried out on a square lattice having 25, 100 or 900-spins with periodic boundary conditions. The nearest neighbour interaction potential was taken to beV(θ)=2J[1−cos¹⁰⁰(θ/2)]. The system energy, mean square magnetization and vortex-density were calculated as functions of temperature. A sudden change in the system energy, vortex density and mean square magnetization was observed at the first-order transition which is associated with this choice of the nearest neighbour interaction potential. The transition temperature increases with decrease in the system size. It is found that the creation of a vortex-antivortex pair costs more energy during the first-order transition than the energy associated with a tightly bound vortex-antivortex pair.     

Majority-vote model with a bimodal distribution of noises

We consider the majority-vote dynamics where the noise parameter, associated with each spin on a two-dimensional square lattice, is a bimodally distributed random variable defined as q$q$ with probability (1−f)$(1-f)$ or zero with probability f$f$, where 0≤f≤1$0\le f\le 1$ is the proportion of noiseless sites. We use Monte Carlo simulations and finite size scaling theory to characterize the ordered and disordered phases and study the phase transition of the model. We conclude that in the thermodynamic limit, the value of the critical noise below which there exists an ordered phase increases with f$f$, the fraction of sites with zero noise. The calculation of the critical exponents shows that the introduction of disorder in the noise parameter does not alter the Ising critical behavior of the model system.     

Monte carlo simulations of the two-dimensional two-component plasma on a line

We study by means of Monte Carlo simulations the Kosterlitz-Thouless transition for the two-dimensional, two-component plasma confined on a line.     

Adsorption and interfacial phenomena of a Lennard-Jones fluid adsorbed in slit pores: DFT and GCMC simulations

ABSTRACT

Confinement of fluids in porous media leads to the presence of solid–fluid (SF) interfaces that play a key role in many different fields. The experimental characterisation of SF interfacial properties, in particular the surface tension, is challenging or not accessible. In this work, we apply mean-field density functional theory (DFT) to determine the surface tension and also density profile of a Lennard-Jones fluid in slit-shaped pores for realistic amounts of adsorbed molecules. We consider the pore walls to interact with fluid molecules through the well-known 10-4-3 Steele potential. The results are compared with those obtained from Monte Carlo simulations in the Grand Canonical Ensemble (GCMC) using the test-area method. We analyse the effect on the adsorption and interfacial phenomena of volume and energy factors, in particular, the pore diameter and the ratio between SF and fluid–fluid dispersive energy parameters, respectively. Results from DFT and GCMC simulations were found to be comparable, which points to their reliability.     

Thermal and magnetic properties of a ferrimagnetic nanoparticle with spin-3/2 core and spin-1 shell structure

Intensive Monte Carlo simulations based on standard Metropolis algorithm have been applied to investigate the phase diagrams of a ferrimagnetic cubic nanoparticle (nanocube) with a spin-3/2 core surrounded by a spin-1 shell layer with antiferromagnetic interface coupling. It has been shown that occupation of sites of particle core by spin-3/2 plays an important role on the shape of the phase diagrams. In addition, effects of the crystal field interaction as well as exchange interactions on the thermal and magnetic properties of the system have also been discussed in detail, and some interesting features have been observed for the temperature dependence of total magnetization curves of particle.     

Monte Carlo simulation of a confined hard ellipse fluid

The structural and thermodynamic properties of a confined hard ellipse fluid are studied using Monte Carlo simulation. The angular, average number densities and order parameters of hard ellipses confined between hard parallel walls are obtained for various bulk densities, aspect ratios and wall separations. The results show that the effect of the existence of the wall on the molecular fluid structure, either on their directions or their locations, with respect to the bulk, especially close to the walls, is significant. For this system the pressure is also obtained and it is shown that the average density at the wall is proportional to the pressure, βP=〈ρ_w〉. Our simulation results show that the order parameters depend on the number of the particles in the box unless it exceeds thousand.     

The effect of quenched bond disorder on first-order phase transitions

We investigate the effect of quenched bond disorder on the two-dimensional three-color Ashkin–Teller model, which undergoes a first-order phase transition in the absence of impurities. This is one of the simplest and striking models in which quantitative numerical simulations can be carried out to investigate emergent criticality due to disorder rounding of first-order transition. Utilizing extensive cluster Monte Carlo simulations on large lattice sizes of up to 128×128$128\times 128$ spins, each of which is represented by three colors taking values ±1$\pm 1$, we show that the rounding of the first-order phase transition is an emergent criticality. We further calculate the correlation length critical exponent, ν$\nu$, and the magnetization critical exponent, β$\beta$, from finite size scaling analysis. We find that the critical exponents, ν$\nu$ and β$\beta$, change as the strength of disorder or the four-spin coupling varies, and we show that the critical exponents appear not to be in the Ising universality class. We know of no analytical approaches that can explain our non-perturbative results. However our results should inspire further work on this important problem, either numerical or analytical.     

Nonequilibrium phase transitions in a simple three-state lattice gas

We investigate the dynamics of a three-state stochastic lattice gas consisting of holes and two oppositely charged species of particles, under the influence of an electric field at zero total charge. Interacting only through an excluded-volume constraint, particles exchange with holes and, on a slower time scale, with each other. Using a combination of Monte Carlo simulations and meanfield equations of motion, we study a set of suitably defined order parameters, their histograms and fluctuations, as well as the current through the system. With increasing particle density and drive, the system first orders into a charge-segregated state, and then disorders again near complete filling. The transition is first order at low densities and turns second order at higher ones. The finite-size and aspect-ratio dependence of characteristic quantities is discussed at the mean-field level.     

Monte Carlo study of dynamic phase transition in Ising metamagnet driven by oscillating magnetic field

The dynamical responses of Ising metamagnet (layered antiferromagnet) in the presence of a sinusoidally oscillating magnetic field are studied by Monte Carlo simulation. The time average staggered magnetisation plays the role of dynamic order parameter. A dynamical phase transition was observed and a phase diagram was plotted in the plane formed by field amplitude and temperature. The dynamical phase boundary is observed to shrink inward as the relative antiferromagnetic strength decreases. The results are compared with that obtained from pure ferromagnetic system. The shape of dynamic phase boundary observed to be qualitatively similar to that obtained from previous meanfield calculations.     

Transition of Growth Mode in Homoepitaxy on Metal Surface

The process of the multilayer growth of Pt on Pt (111) is studied by using a Monte Carlo model with realistic physical parameters. The effects of the substrate temperature, the ES barrier, and the deposition rate on the growth mode have been investigated. Gradual transitions of the surface roughness from oscillatory to non-oscillatory behavior and then back to oscillatory behavior are observed while increasing the substrate temperature from 270 K to 620 K. It is found that the growth mode depends strongly on ES barrier over the whole temperatures and the deposition rate of atoms effectively affects the growth mode. The simulation results are consistent with many experimental observations for homoexpitaxy on a Pt (111) substrate.     

Phase transitions in a driven lattice gas in two planes

We report on a Monte Carlo study of ordering in a nonequilibrium system. The system is a lattice gas that comprises two equal, parallel square lattices with stochastic particle-conserving irreversible dynamics. The particles are driven along a principal direction under the competition of the heat bath and a large, constant external electric field. There is attraction only between particles on nearest-neighbor sites within the same lattice. Particles may jump from one plane to the other; therefore, density fluctuations have an extra mechanism to decay and build up. It helps to obtain the steady-state accurately. Spatial correlations decay with distance according to a power law at high enough temperature, as for the ordinary two-dimensional case. We find two kinds of nonequilibrium phase transitions. The first one has a critical point for half occupation of the lattice, and seems to be related to the anisotropic phase transition reported before for the plane. This transition becomes discontinuous for low enough density. The difference of density between the planes changes discontinuously for any density at a lower temperature. This seems to correspond to a phase transition that does not have a counterpart in equilibrium nor in the two-dimensional nonequilibrium case.     

Finite-size scaling analysis of the critical behavior of a general epidemic process in 2D

We investigate the critical behavior of a stochastic lattice model describing a General Epidemic Process. By means of a Monte Carlo procedure, we simulate the model on a regular square lattice and follow the spreading of an epidemic process with immunization. A finite size scaling analysis is employed to determine the critical point as well as some critical exponents. We show that the usual scaling analysis of the order parameter moment ratio does not provide an accurate estimate of the critical point. Precise estimates of the critical quantities are obtained from data of the order parameter variation rate and its fluctuations. Our numerical results corroborate that this model belongs to the dynamic isotropic percolation universality class. We also check the validity of the hyperscaling relation and present data collapse curves which reinforce the accuracy of the estimated critical parameters.