Configurational entropy of systems with non-additive lateral interactions

The configurational entropy per site of a lattice gas model with non-additive interactions between adsorbed particles for square, triangular and honeycomb lattices is discussed in the present study. The model used here assumes that the energy which links a certain atom with any of its nearest-neighbors strongly depends on the state of occupancy in the first coordination sphere of that adatom. By means of Monte Carlo simulations in the canonical ensemble by following the algorithm of parallel tempering and the thermodynamic integration method the configurational entropy per site has been calculated. By analyzing the behavior of the configurational entropy per site, the different low-temperature-ordered phases are described. The dependency of the critical temperature of the system as a function of characteristic parameters of the model is established.     

Two-sided bounds on the free energy from local states in Monte Carlo simulations

We show that a precise assessment of free energy estimates in Monte Carlo simulations of lattice models is possible by using cluster variation approximations in conjunction with the local states approximations proposed by Meirovitch. The local states method (LSM) utilizes entropy expressions which recently have been shown to correspond to a converging sequence of upper bounds on the thermodynamic limit entropy density (i.e., entropy per lattice site), whereas the cluster variation method (CVM) supplies formulas that in some cases have been proven to be, and in other cases are believed to be, lower bounds. We have investigated CVM-LSM combinations numerically in Monte Carlo simulations of the two-dimensional Ising model and the two-dimensional five-states ferromagnetic Potts model. Even in the critical region the combination of upper and lower bounds enables an accurate and reliable estimation of the free energy from data of a single run. CVM entropy approximations are therefore useful in Monte Carlo simulation studies and in establishing the reliability of results from local states methods.     

Configurational control in catalysis: Perspective on Hess et al., One-dimensional confinement in heterogeneous catalysis: Trapped oxygen on RuO2(110) model catalysts

Recent experiments and kinetic Monte Carlo simulations reveal O adsorbates kinetically trapped at an RuO₂(110) surface by Cl co-adsorbates. Cl decoration configurationally isolates O adsorbates, stabilizing them against O–O recombinative desorption to anomalously high temperature. The results illustrate how surface configurational effects can be exploited to tune heterogeneous reactivity.     

Monte Carlo simulation using the Fourier transform of the interatomic potential

When doing Monte Carlo simulations using continuous potentials, the evaluation of the configurational potential energy ink-space by Fourier transformation is shown to be a computationally attractive scheme for systems where the long-range interatomic interaction spans a dimension comparable to the size of the simulated system.     

Annealing two-dimensional diffusion-limited aggregates

We have studied the structure of annealed two-dimensional diffusion-limited aggregates (DLA). The annealing process consists of introducing internal flexibility to the original DLA rigid structure as well as excluded volume interactions between particles. From extensive Monte Carlo simulations we obtained aggregates with fractal dimension slightly higher than that obtained for two-dimensional DLA structures. This is somehow surprising since the fractal dimension of the annealed structure is determined not only by connectivity but also by the competing effects of excluded volume interactions and configurational entropy, whilst in the rigid DLA only diffusion counts for the fractal-dimension value.     

Ab initio and Monte Carlo studies of phase transitions and magnetic properties of YCrO3: Heisenberg model

By using the density functional theory (DFT) and Monte Carlo simulations (MCS) with the Heisenberg model, we have studied magnetic properties of the bulk perovskite YCrO₃. The exchange couplings of the Heisenberg model and the magnetic anisotropy are investigated. The 110 direction in the crystalline structure of the compound has shown the minimum energy, it is the easy magnetic direction. Using Monte Carlo simulations, the magnetizations behavior, the effects of system parameters and the critical exponents of the compound YCrO₃ are implemented. It is shown that the bulk perovskite YCrO₃ belongs to the 3D Heisenberg universality class.     

Bethe-Peierls approximation for linear monodisperse polymers re-examined

Bethe-Peierls approximation, as it applies to the thermodynamics of polymer melts, is reviewed. We compare the computed configurational entropy of monodisperse linear polymer melt with Monte Carlo data available in the literature. An estimation of the configurational contribution to the total liquid’s C _p is presented. We also discuss the relation between the Kauzmann paradox and polymer semiflexibility.     

Monte Carlo calculation of the configurational entropy and combinatory factor on binary alloys

A method is presented for the calculation of free energy and entropy of regular solutions. It is based on a calculation of the configurational density of states (combinatory factor), from Monte Carlo computations. Application to the planar square lattice shows an excellent agreement with exact results. Results on a bcc lattice are presented.     

Configurational entropy of adsorbed rigid rods: Theory and Monte Carlo simulations

The configurational entropy of straight rigid rods of length k (k-mers) adsorbed on square, honeycomb, and triangular lattices is studied by combining theory and Monte Carlo (MC) simulations in grand canonical and canonical ensembles. Three theoretical models to treat k-mer adsorption on two-dimensional lattices have been discussed: (i) the Flory-Huggins approximation and its modification to address linear adsorbates; (ii) the well-known Guggenheim-DiMarzio approximation; and (iii) a simple semi-empirical model obtained by combining exact one-dimensional calculations, its extension to higher dimensions and Guggenheim-DiMarzio approach. On the other hand, grand canonical and canonical MC calculations of the configurational entropy were obtained by using a thermodynamic integration technique. In the second case, the method relies upon the definition of an artificial Hamiltonian associated with the system of interest for which the entropy of a reference state can be exactly known. Thermodynamic integration is then applied to calculate the entropy in a given state of the system of interest. Comparisons between MC simulations and theoretical results were used to test the accuracy and reliability of the models studied.     

Nonextensive entropy and the non-Gaussian distribution of magnetization in two-dimensional spin ice

The statistical properties of the magnetization of the finite clusters of two-dimensional spin ice have been investigated. It has been shown by Monte Carlo simulations that the short-range ice rules in two dimensions lead to long-range correlations, which decay by a power law with distance. The long-range correlations, in turn, cause the nonextensivity of entropy and inapplicability of the central limit theorem for the magnetization. The behavior of the moments and distribution function of the magnetization with the cluster size disagrees with the theoretical predictions of the dipolar behavior of the correlation functions in two-dimensional spin ice.     

Monte Carlo study of the Quartet Ising model consistent with selfduality

The transition temperature obtained from recent Monte Carlo calculations for the Quartet Ising model on the fcc lattice deviated by 17% from the exact transition temperatureT _c ^SD required by selfduality which we have proven afterwards. Here we use Monte Carlo results of the internal energy, which agree well with low- and high temperature series, to determine entropy and free energy and obtain aT _c in excellent agreement (±0.1%) with the exact value. The Quartet model on the hcp lattice is shown to be selfdual too; the rapidly converging series for the fcc and the hcp lattice differ only in higher order.Guest stay     

Entropic measure for localized energy configurations: Kinks,bounces, and bubbles

We construct a configurational entropy measure in functional space. We apply it to several nonlinear scalar field models featuring solutions with spatially-localized energy, including solitons and bounces in one spatial dimension, and critical bubbles in three spatial dimensions, typical of first-order phase transitions. Such field models are of widespread interest in many areas of physics, from high energy and cosmology to condensed matter. Using a variational approach, we show that the higher the energy of a trial function that approximates the actual solution, the higher its relative configurational entropy, defined as the absolute difference between the configurational entropy of the actual solution and of the trial function. Furthermore, we show that when different trial functions have degenerate energies, the configurational entropy can be used to select the best fit to the actual solution. The configurational entropy relates the dynamical and informational content of physical models with localized energy configurations.     

Steady State Properties of One-Dimensional Non-uniform Granular Gases Subjected to Gaussian White Noise Driving

We present a model of non-uniform granular gases in one-dimensional case, whose granularity distribution has the fractal characteristic. We have studied the nonequilibrium properties of the system by means of Monte Carlo method. When the typical relaxation time T of the Brownian process is greater than the mean collision time To, the energy evolution of the system exponentially decays, with a tendency to achieve a stable asymptotic value, and the system finally reaches a nonequilibrium steady state in which the velocity distribution strongly deviates from the Gaussian one. Three other aspects have also been studied for the steady state： the visualized change of the particle density, the entropy of the system and the correlations in the velocity of particles. And the results of simulations indicate that the system has strong spatial clustering; Furthermore, the influence of the inelasticity and inhomogeneity on dynamic behaviors have also been extensively investigated, especially the dependence of the entropy and the correlations in the velocity of particles on the restitute coefficient e and the fractal dimension D.     

Random Tilings of High Symmetry: II. Boundary Conditions and Numerical Studies

We perform numerical studies including Monte Carlo simulations of high rotational symmetry random tilings. For computational convenience, our tilings obey fixed boundary conditions in regular polygons. Such tilings are put in correspondence with algorithms for sorting lists in computer science. We obtain statistics on path counting and vertex coordination which compare well with predictions of mean-field theory and allow estimation of the configurational entropy, which tends to the value 0.568 per vertex in the limit of continuous symmetry. Tilings with phason strain appear to share the same entropy as unstrained tilings, as predicted by mean-field theory. We consider the thermodynamic limit and argue that the limiting fixed boundary entropy equals the limiting free boundary entropy, although these differ for finite rotational symmetry.     

Strain induced adatom correlations

A Born–Green–Yvon type model for adatom density correlations is combined with a model for adatom interactions mediated by the strain in elastic anisotropic substrates. The resulting nonlinear integral equation is solved numerically for coverages from zero to a limit given by stability constraints. W, Nb, Ta and Au surfaces are taken as examples to show the effects of different elastic anisotropy regions.Results of the calculation are shown by appropriate plots and discussed. A mapping to superstructures is tried. Corresponding adatom configurations from Monte Carlo simulations are shown.     

Critical dynamics of the three-dimensional Ising model: A Monte Carlo study

Extensive Monte Carlo simulations have been performed to analyze the dynamical behavior of the three-dimensional Ising model with local dynamics. We have studied the equilibrium correlation functions and the power spectral densities of odd and even observables. The exponential relaxation times have been calculated in the asymptotic one-exponential time region. We find that the critical exponentz=2.09 ±0.02 characterizes the algebraic divergence with lattice size for all observables. The influence of scaling corrections has been analyzed. We have determined integrated relaxation times as well. Their dynamical exponentz _int agrees withz for correlations of the magnetization and its absolute value, but it is different for energy correlations. We have applied a scaling method to analyze the behavior of the correlation functions. This method verifies excellent scaling behavior and yields a dynamical exponentz _scal which perfectly agrees withz.     

Effect of an ionic impurity on the caloric curves of water clusters

The equilibrium heat capacities of model pure and heterogeneous water clusters have been calculated using exchange Monte Carlo simulations. For the pure water cluster (H₂O)₂₀, microcanonical and canonical caloric curves obtained from various rigid intermolecular potentials indicate the onset of melting to lie in the range 140–180 K, in reasonable agreement with previous estimates. Clusters doped with a single hydronium or ammonium impurity show a significant shift of the melting point in the 20-molecule system, but a reduced effect when 50 molecules are reached.     

Multiple passages of light through an absorption inhomogeneity in optical imaging of turbid media

Multiple passages of light through an absorption inhomogeneity of finite size deep within a turbid medium are analyzed for optical imaging by use of the self-energy diagram. The nonlinear correction becomes more important for an inhomogeneity of a larger size and with greater contrast in absorption with respect to the host background. The nonlinear correction factor agrees well with that from Monte Carlo simulations for cw light. The correction is approximately 50%-75% in the near infrared for an absorption inhomogeneity with the typical optical properties found in tissues and five times the size of the transport mean free path.