Magnetic properties in different fullerenes Xn nano-structures: Monte Carlo study

The aim of this work is to study the magnetic properties in deferent fullerenes X_n like nano-structures, where the symbol X can be assigned to any magnetic atom and “n” is the number of these magnetic atoms. Our study is based on the fullerenes: C₂₀, C₆₀ and C₇₀, formed by atoms with mixed spins σ = 1 and S = 1/2. We focus our interest on the examination of the influence of the coupling exchange interactions between atoms, the external magnetic and the crystal fields. Also, we present and discuss the nature of the corresponding ground state phase diagrams. The effect of the compensation and critical temperatures is also presented for different magnetization profiles by using the Monte Carlo simulations. The behavior of the total magnetizations as a function of the physical system parameters is also analyzed and discussed, in this study.     

Coupled structural and magnetic properties of ferric fluoride nanostructures: Part II,a Monte Carlo–Heisenberg study

We present a numerical study of the magnetic structure of nanostructured iron fluoride, using the Monte Carlo Metropolis simulated annealing technique and a classical Heisenberg Hamiltonian with superexchange angle dependent interactions. The parameters are adjusted on experimental results, and the atomic structure and topology taken from a previous atomistic model of grain boundaries in the same system. We find perfect antiferromagnetic crystalline grains and a disordered magnetic configuration (speromagnetic) at the grain boundary, in agreement with experimental features. Both the lowest magnetic energy and the rate of magnetic frustration are found to be dependent on the relative disorientation of crystalline grains, i.e. on the cationic topology. We conclude on possible extensions of the model.     

Correlations and conductivity of interacting fermions in a disordered chain—a Monte Carlo simulation

The interplay between disorder and interaction in a one dimensional system of fermions is investigated by the use of a Monte Carlo simulation. The model considered (Hubbard Anderson Model) is a combination of the Anderson model, for noninteracting fermions in a random potential, and the extended Hubbard model, for interacting fermions in a periodic potential. To study the physics of this model, a (Quantum) Monte Carlo simulation is performed for a finite chain of 120 sites. The simulation is done for different band fillings, and several values of the interaction parameters and the strength of disorder. The low frequency behaviour of the conductivity is calculated as well as the static correlation functions for the charge density and the spin density. From the results for these quantities the competition between disorder-induced effects (Anderson localization) and interaction-induced effects (Mott transition, long range order) is studied.     

Ordering in face-centered cubic binary crystals confined to nearest-neighbour interactions—Monte Carlo calculations

Generally there is a good agreement between thermodynamic data of different authors, when simulating the Ising model by careful Monte Carlo statistics. But one discrepancy appeared for a special case, namely for a crystal with only nearest-neighbour interactions: Binder et al.reported a composition, half-way between 50% and 25%, where no long-range order (“lro”) existed down to zero degree of temperature, whereas in a former paper of the author lro was found in accordance with Kikuchi's cluster variation method.In the present paper the controversial findings are investigated again by means of the Monte Carlo canonical and grand-canonical ensembles. The nearest-neighbour model stands out by its degeneracies, in particular by degenerate Iro structures, characterized by fluctuation of special antiphase boundaries. The features of this type of Iro will be analysed in detail.     

Near equilibrium dynamics and one-dimensional spatial–temporal structures of polar active liquid crystals

We systematically explore near equilibrium, flow-driven, and flow-activity coupled dynamics of polar active liquid crystals using a continuum model. Firstly, we re-derive the hydrodynamic model to ensure the thermodynamic laws are obeyed and elastic stresses and forces are consistently accounted. We then carry out a linear stability analysis about constant steady states to study near equilibrium dynamics around the steady states, revealing long-wave instability inherent in this model system and how active parameters in the model affect the instability. We then study model predictions for onedimensional(1D) spatial–temporal structures of active liquid crystals in a channel subject to physical boundary conditions.We discuss the model prediction in two selected regimes, one is the viscous stress dominated regime, also known as the flow-driven regime, while the other is the full regime, in which all active mechanisms are included. In the viscous stress dominated regime, the polarity vector is driven by the prescribed flow field. Dynamics depend sensitively on the physical boundary condition and the type of the driven flow field. Bulk-dominated temporal periodic states and spatially homogeneous states are possible under weak anchoring conditions while spatially inhomogeneous states exist under strong anchoring conditions. In the full model, flow-orientation interaction generates a host of planar as well as out-of-plane spatial–temporal structures related to the spontaneous flows due to the molecular self-propelled motion. These results provide contact with the recent literature on active nematic suspensions. In addition, symmetry breaking patterns emerge as the additional active viscous stress due to the polarity vector is included in the force balance. The inertia effect is found to limit the long-time survival of spatial structures to those with small wave numbers, i.e., an asymptotic coarsening to long wave structures. A rich set of mechanisms for generating and limiting the flow structures as well as the spatial–temporal structures predicted by the model are displayed.     

Fast Monte Carlo inversion for extracting the optical properties of tubular tissues

Reconstruction of absorption coefficientμ_a and scattering coefficientμ_a is very important for applications of diffuse optical tomography and near infrared spectroscopy.Aiming at the early cancer detection of cervix and stomach,we present a fast inverse Monte-Carlo scheme for extractingμ_a andμ_s of a tubular tissue from the measurement on frequency domain.Results show that the computation time for reconstructing one set ofμ_a andμ_s is less than 1 min and the relative errors in reconstruction are less than±10% for the optical properties of normal cervical tissue and precancerous lesions.     

Monte Carlo Simulation of Kinesin Movement with a Lattice Model

Kinesin is a processive double-headed molecular motor that moves along a microtubule by taking about 8nm steps. It generally hydrolyzes one ATP molecule for taking each forward step. The processive movement of the kinesin molecular motors is numerically simulated with a lattice model. The motors are considered as Brownian particles and the ATPase processes of both heads are taken into account. The Monte Carlo simulation results agree well with recent experimental observations, especially on the relation of velocity versus ATP and ADP concentrations.     

Direct molecular-level Monte Carlo simulation of Joule—Thomson processes

We present an application of the recently developed constant enthalpy-constant pressure Monte Carlo method [SMITH, W. R., and LÍSAL, M., 2002, Phys. Rev. E, 66, 01114] for the direct simulation of Joule-Thomson expansion processes using a molecular-level system model. For the alternative refrigerant HFC-32 (CH_{2F 2}), we perform direct simulations of the isenthalpic integral Joule-Thomson effect (temperature drop) resulting from Joule-Thomson expansion from an initial pressure to the representative final pressure of 1 bar. We consider representative expansions from single-phase states yielding final states in both single-phase and two-phase regions. We also predict the dependence of T(P, h) and of the Joule-Thomson coefficient, μ (P, h), on pressure along several representative isenthalps, as well as points on the Joule-Thomson inversion curve. HFC-32 is modelled using a five-site potential taken from the literature, with parameters derived from ab initio calculations and vapour-liquid equilibrium data. The simulated results show excellent agreement with those calculated from an international standard equation of state.     

Vapour—liquid equilibrium of the square-well fluid of variable range via a hybrid simulation approach

The equilibrium between vapour and liquid in a square-well system has been determined by a hybrid simulation approach combining chemical potentials calculated via the Gibbs ensemble Monte Carlo technique with pressures calculated by the standard NVT Monte Carlo method. The phase equilibrium was determined from the thermodynamic conditions of equality of pressure and chemical potential between the two phases. The results of this hybrid approach were tested by independent NPT and μPT calculations and are shown to be of much higher accuracy than those of conventional GEMC simulations. The coexistence curves, vapour pressures and critical points were determined for SW systems of interaction ranges λ = 1.25, 1.5, 1.75 and 2. The new results show a systematic dependence on the range λ, in agreement with results from perturbation theory where previous work had shown more erratic behaviour.     

Monte Carlo study of the spin-1 Blume–Capel Ising film

Using Monte Carlo simulations with the Metropolis algorithm, we have studied the influence of crystal-field interaction on the critical behavior of magnetic spin-1 Ising film on a cubic lattice structure. The phase diagrams in the (_kBTc/J,R=_Js/J)$(k_{\mathrm{B}}{T}_{\mathrm{c}}/J,R=J_{\mathrm{s}}/J)$ plane are obtained for different values of the crystal-field interaction. We found that the special point _Rsp(_Rc)$R_{\mathrm{sp}}(R_{\mathrm{c}})$, at which the critical temperature is independent of the film thickness N, is independent of the crystal-field interaction and that the system may exhibit a tricritical behavior.     

Calculating the dielectric anisotropy of nematic liquid crystals: a reinvestigation of the Maier——Meier theory

This paper investigates the average dielectric permittivity (\overline ε ) in the Maier--Meier theory for calculating the dielectric anisotropy (Δε) of nematic liquid crystals. For the reason that \overline ε of nematics has the same expression as the dielectric permittivity of the isotropic state, the Onsager equation for isotropic dielectric was used to calculate it. The computed \overline ε shows reasonable agreement with the results of the numerical methods used in the literature. Molecular parameters, such as the polarizability and its anisotropy, the dipole moment and its angle with the molecular long axis, were taken from semi-empirical quantum chemistry (MOCPAC/AM1) modeling. The calculated values of Δε according to the Maier--Meier equation are in good agreement with the experimental results for the investigated compounds having different core structures and polar substituents.     

Monte Carlo simulation of the néel relaxation of a single-domain particle

The magnetization reversal kinetics in a single-domain particle with uniaxial magnetic anisotropy was simulated using the Monte Carlo method. The algorithm developed here yields good agreement with the analytical estimates for superparamagnetic relaxation and qualitatively describes some features of magnetic behavior of fine-particle systems.     

The penetrable sphere and related models of liquid—vapour equilibrium

The equation of state of the penetrable sphere model of liquid—vapour equilibrium is calculated by three different sequences of approximations; the first is based on the virial expansion of the equivalent two-component model in powers of the densities, the second on expansion in powers of the activity, and the third on a cumulant expansion of the configurational energy in powers of the reciprocal temperature. These sequences are examined both with the inclusion of all coefficients and with the sub-sets of coefficients appropriate to the first and second Percus-Yevick (PY) approximations. The first PY approximation gives a classical critical point whose density and temperature are accurately determined. The second PY and the complete set of coefficients yield badly-behaved series from which few conclusions can be drawn.

The penetrable sphere model is generalized to a wider class of potentials and one of these, in which the configurational energy is expressed in terms of gaussian functions is related to a two-component model of Helfand and Stillinger. It is more tractable than the original model and is examined by the same sequences of approximations. They have shown that the complete series leads to a non-classical critical point in their version of the model; here we show that the first PY approximation is classical but the second nonclassical.     

Topological quantization of disclination points in three—dimensional liquid crystals

Using the φ-mapping method and topological current theory, we study the inner structure of disclination points in three-dimensional liquid crystals. By introducing the strength density and the topological current of many disclination points, it is pointed out that the disclination points are determined by the singularities of the general director field and they are topologically quantized by the Hopf indices and Brouwer degrees.     

Equation of state and liquid–vapour equilibrium in a triangle-well fluid

The second-order thermodynamic perturbation theory formulation of Barker and Henderson is used to derive the equation of state of the triangle-well fluid. This is combined with the rational function approximation to the radial distribution function of the hard-sphere fluid. Results are obtained for the critical parameters and the liquid–vapour coexistence curve for various values of the range of the potential. A comparison with available simulation data is presented.     

GMAP—Grid aware Monte—Carlo Array Processor

The Monte-Carlo Array Processor(MAP) has been designed using commodity off the shelf (COTS) items to provide the CPU requirements of full event simulation for the LHC experiments.The solution is however completely general,so and CPU intensive application with limited input requirements can be run on the system.Operating control software has been written to manage the data flow oiver the 100 BaseT ethernet connecting the 300 nodes(400 MHz PII‘s) to the 6 master control nodes 700 MHz PIII‘s each with 500Gb of disk),Upgrade to 1000 nodes is plkanned.Job control software that allows the user to run the same job on all nodes,whilst allowing for small differences in initialisation parameters between nodes has also been written.GMAP is the GRID aware MAP control software,This allows remote job preparation and submission using globus toolkit for authentification and communication.The software will be available and opens the possibility for doing massive Monte Carlo production over several remote MAP sites simultaneously.     

Monte Carlo Simulation of Magnetization Behaviour of Co Nanowires

Based on the Monte Carlo method, we simulate the magnetization curves with various magnetic field orientations for various single Co nanowires at room temperature. The simulated switching field as a function of angle between the field and the wire axis is consistent well with the experimental data. Correspondingly, the coercivity as a function of angle θ is presented, which together with the switching field plays an important role on explaining the magnetic reversal mechanism. It is found that the angular dependence of coercivity depends on the diameter of nanowires, and the coercivity and switching field versus θ deviate markedly from the prediction from the classical uniform rotation mode in the chain-of-sphere model. Furthermore, the magnetic reversal configurations display that magnetization reversal in the wires with small diameters is a nucleation-propagation process, and it is similar to the curling spread process in the larger wires.     

How are rescaled range analyses affected by different memory and distributional properties? A Monte Carlo study

In this paper, we present the results of Monte Carlo simulations for two popular techniques of long-range correlation detection — classical and modified rescaled range analyses. A focus is put on an effect of different distributional properties on an ability of the methods to efficiently distinguish between short-term memory and long-term memory. To do so, we analyze the behavior of the estimators for independent, short-range dependent, and long-range dependent processes with innovations from eight different distributions. We find that apart from a combination of very high levels of kurtosis and skewness, both estimators are quite robust to distributional properties. Importantly, we show that R/S$R/S$ is biased upwards (yet not strongly) for short-range dependent processes, while M-R/S$M\text{-}R/S$ is strongly biased downwards for long-range dependent processes regardless of the distribution of innovations.