Nano-graphene monolayer with higher-order exchange couplings: Monte Carlo study

We have used the Monte Carlo simulation to study the phase diagrams and the magnetic properties of a single nano-graphene layer with next-nearest neighbors coupling $J_2$ and four-spin interaction $J_4$. Interesting behaviors have been found. In particular, the nanographene can present tricritical and triple points for appropriate system parameters.     

The phase diagrams of a finite superlattice with disordered interface: A Monte Carlo study

Monte Carlo Simulation (MCS) has been used to study critical and compensation behavior of a ferrimagnetic superlattice on a simple cubic lattice. The superlattice consists of k unit cells, where the unit cell contains L layers of spin −1/2 A atoms, L layers of spin −1 B atoms and a disordered interface in between that is characterized by a random arrangement of A and B atoms of A_pB_1−p type and a negative A-B coupling. We investigate the finite and the infinite superlattices and we found that the existence and the number of the compensation points depend strongly on the thickness of the superlattice (number of unit cells).     

Dendrimer-magnetic nanostructure: a Monte Carlo simulation

In this paper, the magnetic properties of ternary mixed spins (σ,S,q) Ising model on a dendrimer nanostructure are studied using Monte Carlo simulations. The ground state phase diagrams of dendrimer nanostructure with ternary mixed spins σ = 1/2, S = 1 and q = 3/2 Ising model are found. The variation of the thermal total and partial magnetizations with the different exchange interactions, the external magnetic fields and the crystal fields have been also studied. The reduced critical temperatures have been deduced. The magnetic hysteresis cycles have been discussed. In particular, the corresponding magnetic coercive filed values have been deduced. The multiples hysteresis cycles are found. The dendrimer nanostructure has several applications in the medicine.     

Size effect on magnetic properties of a nano-graphene bilayer structure: A Monte Carlo study

In this paper we use the Monte Carlo simulations to investigate the magnetic properties of an Ising ferromagnetic–antiferromagnetic model. The system is based on a nano-graphene structure-like bilayer with two bloc sizes: N=24 and 42 spins. For each size N, the upper layer A is formed with spin −3/2, whereas the lower layer B is composed of spin −5/2. We only consider the first nearest-neighbor interactions between the sites i and j. The magnetic properties are studied, in the absence as well as in the presence of a crystal magnetic field, and an external magnetic field. The increasing temperature and crystal field as well as the inter-layer coupling constant, are also studied for this system sizes N=24 and 42 spins. The zero-field-cooled and the field cooled magnetization behaviors are investigated for different values of external magnetic field and a fixed value of exchange interaction between the two blocs. The magnetizations as well as the magnetic susceptibilities versus the temperature are used in order to obtain blocking temperature.     

Effect of exchange interaction in ferromagnetic superlattices:A Monte Carlo study

The Monte Carlo simulation is used to investigate the magnetic properties of ferromagnetic superlattices through the Ising model. The reduced critical temperatures of the ferromagnetic superlattices are studied each as a function of layer thickness for different values of exchange interaction. The exchange interaction in each layer within the interface and the crystal field in the unit cell are studied. The magnetic coercive fields and magnetization remnants are obtained for different values of exchange interaction, different values of temperature and crystal field with fixed values of physical parameters.     

Monte Carlo study of percolation on disordered triangular lattices

A simple model for amorphous solids, consisting of a mixed bond triangular lattice with a fraction of attenuated bonds randomly distributed (which simulate the presence of defects in the surface), is studied here by using computational simulation. The degree of disorder of the surface is tunable by selecting the values of (1) the fraction of regular [attenuated] bonds ρ [1−ρ] (0≤ρ≤1) and (2) the factor r, which is defined as the ratio between the value of the conductivity associated to an attenuated bond and that corresponding to a regular bond (0≤r≤1). The results obtained show how the percolation properties of the disordered system are modified with respect to the standard random bond percolation problem (r=0).     

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.     

Monte Carlo study of nanowire magnetic properties

In this work, we use Monte Carlo simulations to study the magnetic properties of a nanowire system based on a honeycomb lattice, in the absence as well as in the presence of both an external magnetic field and crystal field. The system is formed with NL layers having spins that can take the values σ = ±1/2 and S = ±1, 0. The blocking temperature is deduced, for each spin configuration, depending on the crystal field Δ. The effect of the exchange interaction coupling Jp between the spin configurations σ and S is studied for different values of temperature at fixed crystal field. The established ground-state phase diagram, in the plane (Jp ,Δ), shows that the only stable configurations are: (1/2, 0), (1/2, +1), and (1/2,-1). The thermal magnetization and susceptibility are investigated for the two spin configurations, in the absence as well as in the presence of a crystal field. Finally, we establish the hysteresis cycle for different temperature values, showing that there is almost no remaining magnetization in the absence of the external magnetic field, and that the studied system exhibits a super-paramagnetic behavior.     

A Monte Carlo simulation study of Nitrogen on LiF(0 0 1)

The adsorption of N₂ gas on the LiF(0 0 1) surface is studied by canonical Monte Carlo (CMC) computer simulation. These results show that N₂ forms an ordered structure where the molecules are arranged in a unit cell of symmetry at temperatures below 23 K with 50% coverage. The nitrogen molecules are tilted by 53° from the surface normal and have the same azimuthal orientation along diagonals, with diagonals alternating their orientation. Beyond 23 K, the molecules become azimuthally disordered but with residual short-range order. No change in the position of the peak of the polar (tilt) angle distribution was observed above the transition temperature. This transition is purely of the order-disorder type.     

Monte Carlo study of the XY-model on Sierpinski gasket

We have performed a Monte Carlo study of the classical XY-model on two-dimensional Sierpinski gaskets (SGs) of several cluster sizes. From the dependence of the helicity modulus on the cluster size we conclude that there is no phase transition in this system at a finite temperature. This is in agreement with previous findings for the harmonic approximation to the XY-model on SG and is analogous to the absence of finite-temperature phase transition for the Ising model on fractals with a finite order of ramification.     

Structure of polymer solutions at interfaces: a Monte Carlo simulation study

The canonical ensemble Monte Carlo method is applied to study the structure of polymer solutions confined between surfaces. The polymer molecules are modeled as fused-sphere freely rotating chains with fixed bond length and bond angles and the solvent as hard spheres. The simulation results for the configurational and conformational properties of the chains are presented with varying interfacial distances, chain concentrations, and chain lengths. The chains are depleted at the wall at lower density, which, however, becomes less at higher density. With an increase in the interfacial distance, the enhancement/depletion of the chains at the wall becomes more marked. At all interfacial distances and chain lengths, increasing the concentration of the solvent makes the oscillation in the density profile of the chains more pronounced. Conformational properties provide important indications regarding the behaviour of chains as they approach surfaces.     

Monte Carlo study on bilayer thin films magnetic properties dependence with discontinouos anisotropy parameters

In the last few years there has been significant interest in the field of thin films, due to numerous specific phenomena related to the low dimension of these systems, and to the large opportunities in development of high technologies based on their specific magnetic and electronic properties. When dealing with systems of reduced dimensionality it is important to take into account the influence of magnetic anisotropies. In this paper we investigate the magnetic properties of bilayer thin film. This behavior is modeled using Monte Carlo simulations, in the Extended Anisotropic Heisenberg Model. The magnetization, out-of-plane and in-plane magnetic susceptibilities, and also the specific heat bearings according to temperature are investigated in order to find the potential magnetic ordering phases and the critical temperatures, for two sets parameter assignments. For quasi-uniform anisotropy parameters of the film we detect the ferromagnetism-paramagnetism transition and then, by changing the model parameters values, we relieve a short range ferromagnetic ordering phase arising from the antiferromagnetic base layer coupling influence and from easy-plane anisotropy discontinuity on the layers interface.      

Monte Carlo study of a superlattice with alternate layers

A Monte Carlo (MC) simulation was used to observe the magnetic behavior of a superlattice Ising Model, in the presence of both an external and crystal magnetic fields. The system is made up to layers σ=±1/2$\sigma =\pm 1/2$ and S=±1,0$S=\pm 1,0$. The effect of the exchange interaction coupling _Jp$J_p$ between the spin configurations σ$\sigma$ and S$S$ is investigated for different values of temperature at fixed values of the crystal field. We found that this parameter increases the magnetization of the system at high temperature. Also, the critical temperature is calculated, for each spin configuration as function of temperature using the MC technique. The thermal behavior magnetizations and susceptibilities are studied. Finally, the response of the magnetization to the field shows a hysteresis behavior.     

Quantum dynamics at finite temperature: Time-dependent quantum Monte Carlo study

In this work we investigate the ground state and the dissipative quantum dynamics of interacting charged particles in an external potential at finite temperature. The recently devised time-dependent quantum Monte Carlo (TDQMC) method allows a self-consistent treatment of the system of particles together with bath oscillators first for imaginary-time propagation of Schrödinger type of equations where both the system and the bath converge to their finite temperature ground state, and next for real time calculation where the dissipative dynamics is demonstrated. In that context the application of TDQMC appears as promising alternative to the path-integral related techniques where the real time propagation can be a challenge.     

TLD measurements and Monte Carlo simulations for glandular dose and scatter fraction assessment in mammography: A comparative study

The main purpose of this study was to validate and compare Mean Glandular Dose (MGD) values obtained using Monte Carlo simulations with experimental values obtained from Entrance Surface Dose (ESD) and depth dose measurements performed in a Hospital mammography unit. ESD and depth dose were measured using ThermoLuminescent Dosimeters (TLDs), and a tissue equivalent mammography phantom recommended by the American College of Radiology (ACR). Measurements and Monte Carlo simulations were also compared with the MGD calculated using the Automatic Exposure Control (AEC) system of the mammographic unit. In the simulations the Doppler energy broadening effect was also taken into account. The simulated ESD are about 5%–10% higher than the measured ESD values. The deviation between the measured and simulated MGD values in the phantom is of about 15%. The MGD evaluated using the AEC system is smaller both with respect to the Monte Carlo simulation and experimental result by a factor of about 15% and 25% respectively. Moreover the BackScatter Factor (BSF) estimated by Monte Carlo simulations was used for the MGD calculation according to the Wu’s method. Finally the inclusion of the energy broadening effect on MGD calculation produces negligible variations on the simulated results.     

第一性原理计算和Monte Carlo算法耦合对共掺杂稀磁半导体磁学性质的研究

将第一性原理计算和Monte Carlo算法耦合,对共掺杂稀磁半导体进行模拟,预测其磁学性质,并与同种过渡金属原子单掺杂稀磁半导体相比较进行分析.首先用第一性原理计算掺杂原子间的磁相互作用强度,作为后面Monte Carlo模拟的输入参数;然后利用Monte Carlo方法结合海森堡自旋模型和磁相互作用强度来模拟体系热力学磁化强度和磁化率,由此得到居里温度;用同样的方法模拟掺杂磁性体系的磁滞回线.计算结果显示,对应于掺Co、Al-Co、Fe、Al-Fe的ZnO基稀磁半导体的居里温度分别为346 K、450 K、743 K、467 K,与实验值很吻合;模拟这四种掺杂情况得到的磁滞回线也很符合理论分析和实验结果,且呈现和居里温度相同的变化规律.     

Transient yielding of CO2 over oxidized ruthenium surfaces: Monte Carlo simulations

We develop Monte Carlo simulations to study the catalytic oxidation of CO over a surface of ruthenium. The catalyst is exposed to a continuous flux of CO molecules and its surface is pre-covered with an amount of oxygen atoms. Recent experiments performed on this system [R. Blume, W. Christen, H. Niehus, J. Phys. Chem. B 110 (2006) 13912] have shown that three different reaction mechanisms can account for the experimental results. Two of them are based on the Langmuir-Hinshelwood mechanism, where CO molecules are adsorbed at oxygen-free defect sites before reactions take place. The third one proceeds via the Eley-Rideal mechanism, which is almost time independent, and reactions occur at non-defect sites. In our model, we consider a semi-infinite cubic lattice to mimic the surface of the catalyst and oxygen atoms are incorporated into the layers below the surface. A fraction of defects is created at the topmost layer and at the first subsurface layer. Oxygen atoms can diffuse over the surface as well as between adjacent layers of the system. We also assumed a temperature dependent reaction rate that is related to the residence time of CO at the surface. Comparisons are made between the CO₂ yielding at defect-rich and smooth surfaces as a function of temperature.     

Thermodynamic properties of water in confined environments: a Monte Carlo study

Monte Carlo simulations of Mercedes-Benz water in a crowded environment were performed. The simulated systems are representative of both composite, porous or sintered materials and living cells with typical matrix packings. We studied the influence of overall temperature as well as the density and size of matrix particles on water density, particle distributions, hydrogen bond formation and thermodynamic quantities. Interestingly, temperature and space occupancy of matrix exhibit a similar effect on water properties following the competition between the kinetic and the potential energy of the system, whereby temperature increases the kinetic and matrix packing decreases the potential contribution. A novel thermodynamic decomposition approach was applied to gain insight into individual contributions of different types of inter-particle interactions. This decomposition proved to be useful and in good agreement with the total thermodynamic quantities especially at higher temperatures and matrix packings, where higher-order potential-energy mixing terms lose their importance.