Magnetic properties of La2CuMnO6 double perovskite ceramic investigated by Monte Carlo simulations

We present a theoretical study of the magnetic properties of the lanthanum copper manganate double perovskite La2CuMnO6 ceramic,using Monte Carlo simulations.We analyze and discuss the ground state phase diagrams in different planes to show the effect of every physical parameter.Based on the Monte Carlo simulations,which combine Metropolis algorithm and Ising model,we explore the thermal behavior of the total magnetization and susceptibility.We also present and discuss the influence of physical parameters such as the external magnetic field,the exchange coupling interactions between magnetic atoms,and the exchange magnetic field on the magnetization of the system.Moreover,the critical temperature of the system is about Tc=70 K,in agreement with the experimental value.Finally,the hysteresis loops of La2CuMnO6 are discussed.

Kinetic Monte Carlo simulations of three-dimensional self-assembled quantum dot islands

By three-dimensional kinetic Monte Carlo simulations, the effects of the temperature, the flux rate, the total coverage and the interruption time on the distribution and the number of self-assembled InAs/GaAs （001） quantum dot （QD） islands are studied, which shows that a higher temperature, a lower flux rate and a longer growth time correspond to a better island distribution. The relations between the number of islands and the temperature and the flux rate are also successfully simulated. It is observed that for the total coverage lower than 0.5 ML, the number of islands decreases with the temperature increasing and other growth parameters fixed and the number of islands increases with the flux rate increasing when the deposition is lower than 0.6 ML and the other parameters are fixed.

Phase equilibrium of Cd_(1-x)Zn_xS alloys studied by first-principles calculations and Monte Carlo simulations

The first-principles calculations based on density functional theory combined with cluster expansion techniques and Monte Carlo （MC） simulations were used to study the phase diagrams of both wurtzite （WZ） and zinc-blende （ZB） Cdl_xZnxS alloys. All formation energies are positive for WZ and ZB Cdl-xZnxS alloys, which means that the Cdl-xZnxS alloys are unstable and have a tendency to phase separation. For WZ and ZB Cdl_xZnxS alloys, the consolute temperatures are 655 K and 604 K, respectively, and they both have an asymmetric miscibility gap. We obtained the spatial distributions of Cd and Zn atoms in WZ and ZB Cd0.sZn0.sS alloys at different temperatures by MC simulations. We found that both WZ and ZB phases of Cdo.sZn0.sS alloy exhibit phase segregation of Cd and Zn atoms at low temperature, which is consistent with the phase diagrams.

Monte Carlo simulations of electromagnetically induced transparency in a square lattice of Rydberg atoms

We study the steady optical response of a square lattice in which all trapped atoms are driven by a probe and a coupling fields into the ladder configuration of electromagnetically induced transparency(EIT).It turns out to be a manybody problem in the presence of van der Waals(vd W)interaction among atoms in the upmost Rydberg state,so Monte Carlo(MC)calculation based on density matrix equations have been done after introducing a sufficiently large cut-off radius.It is found that the absorption and dispersion of EIT spectra depends critically on a few key parameters like lattice dimension,unitary vd W shift,probe Rabi frequency,and coupling detuning.Through modulating these parameters,it is viable to change symmetries of the absorption and dispersion spectra and control on demand depth and position of the transparency window.Our MC calculation is expected to be instructive in understanding many-body quantum coherence effects and in manipulating non-equilibrium quantum phenomena by utilizing vd W interactions of Rydberg atoms.

Monte Carlo simulations of biaxial structure in thin hybrid nematic film based upon spatially anisotropic pair potential

Hybrid nematic films have been studied by Monte Carlo simulations using a lattice spin model, in which the pair potential is spatially anisotropic and dependent on elastic constants of liquid crystals. We confirm in the thin hybrid nematic film the existence of a biaxially nonbent structure and the structure transition from the biaxial to the bent-director structure, which is similar to the result obtained using the Lebwoh-Lasher model. However, the step-like director＇s profile, characteristic for the biaxial structure, is spatially asymmetric in the film because the pair potential leads to K1 ≠ K3. We estimate the upper cell thickness to be 69 spin layers, in which the biaxial structure can be found.

Noninvasive in vivo study of NADH fluorescence and its real-time intrinsic dynamical changes: Experiments and seven-layered skin model Monte Carlo simulations

Reduced nicotinamide adenine dinucleotide(NADH)plays a crucial role in many biochemical reactions in human metabolism.In this work,a flow-mediated skin fluorescence(FMSF)-postocclusion reactive hyperaemia(PORH)system was developed for noninvasive and in vivo measurement of NADH fluorescence and its real-time dynamical changes in human skin tissue.The real-time dynamical changes of NADH fluorescence were analyzed with the changes of skin blood flow measured by laser speckle contrast imaging(LSCI)experiments simultaneously with FMSFPORH measurements,which suggests that the dynamical changes of NADH fluorescence would be mainly correlated with the intrinsic changes of NADH level in the skin tissue.In addition,Monte Carlo simulations were applied to understand the impact of optical property changes on the dynamical changes of NADH fluorescence during the PORH process,which further supports that the dynamical changes of NADH fluorescence measured in our system would be intrinsic changes of NADH level in the skin tissue.

Machine learning-enhanced Monte Carlo and subset simulations for advanced risk assessment in transportation infrastructure

The maintenance of safety and dependability in rail and road embankments is of utmost importance in order to facilitate the smooth operation of transportation networks.This study introduces a comprehensive methodology for soil slope stability evaluation,employing Monte Carlo Simulation(MCS)and Subset Simulation(SS)with the"UPSS 3.0 Add-in"in MS-Excel.Focused on an 11.693-meter embankment with a soil slope(inclination ratio of 2H:1V),the investigation considers earthquake coefficients(kh)and pore water pressure ratios(ru)following Indian zoning requirements.The chance of slope failure showed a considerable increase as the Coefficient of Variation(COV),seismic coefficients(kh),and pore water pressure ratios(ru)experienced an escalation.The SS approach showed exceptional efficacy in calculating odds of failure that are notably low.Within computational modeling,the study optimized the worst-case scenario using ANFIS-GA,ANFIS-GWO,ANFIS-PSO,and ANFIS-BBO models.The ANFIS-PSO model exhibits exceptional accuracy(training R2=0.9011,RMSE=0.0549;testing R2=0.8968,RMSE=0.0615),emerging as the most promising.This study highlights the significance of conducting thorough risk assessments and offers practical insights into evaluating and improving the stability of soil slopes in transportation infrastructure.These findings contribute to the enhancement of safety and reliability in real-world situations.

Dynamic magnetic behaviors and magnetocaloric effect of the Kagome lattice:Monte Carlo simulations

Based on the Monte Carlo method,we examined the dynamic magnetic behaviors and magnetocaloric effect of a Kagome lattice subjected to the influence of time-dependent oscillating and time-independent magnetic fields.We used the Ising model to describe the Kagome lattice and study the dynamic order parameters,blocking temperature,internal energy,and phase diagrams.The results revealed that exchange coupling increases the stability of the system and the bias field induces order;however,the time-dependent oscillating magnetic field induces disorder.In addition,the magnetocaloric properties,changes in magnetic entropy,and relative cooling power of the Kagome lattice were investigated.

Health risk assessment of trace metal(loid)s in agricultural soils based on Monte Carlo simulation coupled with positive matrix factorization model in Chongqing, southwest China

This study aimed to investigate the pollution characteristics, source apportionment, and health risks associated with trace metal(loid)s(TMs) in the major agricultural producing areas in Chongqing, China. We analyzed the source apportionment and assessed the health risk of TMs in agricultural soils by using positive matrix factorization(PMF) model and health risk assessment(HRA) model based on Monte Carlo simulation. Meanwhile, we combined PMF and HRA models to explore the health risks of TMs in agricultural soils by different pollution sources to determine the priority control factors. Results showed that the average contents of cadmium(Cd), arsenic (As), lead(Pb), chromium(Cr), copper(Cu), nickel(Ni), and zinc(Zn) in the soil were found to be 0.26, 5.93, 27.14, 61.32, 23.81, 32.45, and 78.65 mg/kg, respectively. Spatial analysis and source apportionment analysis revealed that urban and industrial sources, agricultural sources, and natural sources accounted for 33.0%, 27.7%, and 39.3% of TM accumulation in the soil, respectively. In the HRA model based on Monte Carlo simulation, noncarcinogenic risks were deemed negligible(hazard index <1), the carcinogenic risks were at acceptable level(10^(-6)<total carcinogenic risk ≤ 10^(-4)), with higher risks observed for children compared to adults. The relationship between TMs, their sources, and health risks indicated that urban and industrial sources were primarily associated with As, contributing to 75.1% of carcinogenic risks and 55.7% of non-carcinogenic risks, making them the primary control factors. Meanwhile, agricultural sources were primarily linked to Cd and Pb, contributing to 13.1% of carcinogenic risks and 21.8% of non-carcinogenic risks, designating them as secondary control factors.

Stereocomplex Crystallization in Asymmetric Diblock Copolymers Studied by Dynamic Monte Carlo Simulations

Stereocomplex crystallization in asymmetric diblock copolymers was studied using dynamic Monte Carlo simulations,and the key factor dominating the formation of stereocomplex crystallites(SCs)was uncovered.The asymmetric diblock copolymers with higher degree of asymmetry exhibit larger difference between volume fractions of beads of different blocks,and local miscibility between different kinds of beads is lower,leading to lower SC content.To minimize the interference from volume fraction of beads,the SC formation in blends of asymmetric diblock copolymers was also studied.For the cases where the volume fractions of beads of different blocks are the same,similar local miscibility between beads of different blocks and similar SC content was observed.These findings indicate that the volume fraction of beads of different blocks is a key factor controlling the SC formation in the asymmetric diblock copolymers.The SC content can be regulated by adjusting the difference between the contents of beads of different blocks in asymmetric diblock copolymers.

Physical design and Monte Carlo simulations of a space radiation detector onboard the SJ-10 satellite

A radiation gene box （RGB） onboard the S J-10 satellite is a device carrying mice and drosophila cells to determine the biological effects of space radiation environment. The shielded fluxes of different radioactive sources were calculated and the linear energy transfers of γ-rays, electrons, protons and α-particles in the tissue were acquired using A-150 tissue-equivalent plastic. Then, a conceptutual model of a space radiation instrument employing three semiconductor sub-detectors for deriving the charged and uncharged radiation environment of the RGB was designed. The energy depositions in the three sub-detectors were classified into 15 channels （bins） in an algorithm derived from the Monte Carlo method. The physical feasibility of the conceptual instrument was also verified by Monte Carlo simulations.

EXTENSIONAL FLOW OF BULK POLYMERS STUDIED BY DYNAMIC MONTE CARLO SIMULATIONS

Dynamic Monte Carlo simulations of bulk lattice polymers driven through planar geometries with sequentially converging, parallel and diverging spaces between two neutrally repulsive solid plates are reported. The spatial profiles of polymer velocity and deformation along the course of such a laminar extensional flow have been carefully analyzed. The results appear consistent with experimental observations in literature. In the entrance and exit regions, a linear dependence of chain extension upon the excess velocity has been observed. Moreover, an annexed shear flow and a molecular-dispersion effect are found. The results demonstrate a useful strategy of this approach to study polymer flows and bring new insights into the non-Newtonian-fluid behaviors of bulk polymers in capillary rheometers and micro-fluidic devices.

Sample size adaptive strategy for time-dependent Monte Carlo particle transport simulation

When multiphysics coupling calculations contain time-dependent Monte Carlo particle transport simulations, these simulations often account for the largest part of the calculation time, which is insufferable in certain important cases. This study proposes an adaptive strategy for automatically adjusting the sample size to fulfil more reasonable simulations. This is realized based on an extension of the Shannon entropy concept and is essentially different from the popular methods in timeindependent Monte Carlo particle transport simulations, such as controlling the sample size according to the relative error of a target tally or by experience. The results of the two models show that this strategy can yield almost similar results while significantly reducing the calculation time. Considering the efficiency, the sample size should not be increased blindly if the efficiency cannot be enhanced further. The strategy proposed herein satisfies this requirement.

Grand canonical Monte Carlo simulation study of hydrogen storage by Li-decorated pha-graphene

Grand canonical Monte Carlo simulation(GCMCs)is utilized for studying hydrogen storage gravimetric density by pha-graphene at different metal densities,temperatures and pressures.It is demonstrated that the optimum adsorbent location for Li atoms is the center of the seven-membered ring of pha-graphene.The binding energy of Li-decorated phagraphene is larger than the cohesive energy of Li atoms,implying that Li can be distributed on the surface of pha-graphene without forming metal clusters.We fitted the force field parameters of Li and C atoms at different positions and performed GCMCs to study the absorption capacity of H_(2).The capacity of hydrogen storage was studied by the differing density of Li decoration.The maximum hydrogen storage capacity of 4Li-decorated pha-graphene was 15.88 wt%at 77 K and100 bar.The enthalpy values of adsorption at the three densities are in the ideal range of 15 kJ·mol^(-1)-25 kJ·mol^(-1).The GCMC results at different pressures and temperatures show that with the increase in Li decorative density,the hydrogen storage gravimetric ratio of pha-graphene decreases but can reach the 2025 US Department of Energy's standard(5.5 wt%).Therefore,pha-graphene is considered to be a potential hydrogen storage material.

Investigation of scatter from out of the field of view and multiple scatter in PET using Monte Carlo simulations

In fully three-dimensional （3D） positron emission tomography （PET） imaging, the scatter fraction （SF） is about 40% 60%, which may degrade the imaging quality severely. Scatter correction is important for high quality image reconstruction. Model-based scatter correction has been proved to be accurate and available in clinical PET. However, it does not correct the scatter from out of the field of view （OFOV） and multiple scatters. In this study, we demonstrate the radial and axial distribution of scatters from OFOV when the source is located in different radial positions. In order to apply the above conclusions to different PET systems, we characterize the scatters from OFOV as a function of the ratio of the scanner diameter to the length of the axial field of view （AFOV） by modeling several typical whole-body and micro PET systems. The proportions of true events （S0-0）, single scatter of one photon （S1-0）, single scatter of both photons （S1-1）, double scatter of one photon （S2-0） and multiple scatter （Sm） are also calculated and compared. Here the 3D-PET Monte Carlo simulations are performed with the Geant4 Application for Tomography Emission （GATE）. In summary, the scatters from OFOV tend to be recorded on the lines of response （LOR） far away from the source. They have a much more serious impact on whole-body PET than micro PET depending on the ratio of scanner diameter to the length of AFOV. In whole-body PET, twice scatters including single scatter of both photons （S1-1） and double scatter of one photon （S2-0） add up to about 12% so that twice scatter correction must be taken into account to acquire a high quality reconstruction image.

Reconstructing in vivo spatially offset Raman spectroscopy of human skin tissue using a GPU-accelerated Monte Carlo platform

As one type of spatially offset Raman spectroscopy(SORS), inverse SORS is particularly suited to in vivo biomedical measurements due to its ring-shaped illumination scheme. To explain inhomogeneous Raman scattering during in vivo inverse SORS measurements, the light–tissue interactions when excitation and regenerated Raman photons propagate in skin tissue were studied using Monte Carlo simulation. An eight-layered skin model was first built based on the latest transmission parameters. Then, an open-source platform, Monte Carlo e Xtreme(MCX), was adapted to study the distribution of 785 nm excitation photons inside the model with an inverse spatially shifted annular beam. The excitation photons were converted to emission photons by an inverse distribution method based on excitation flux with spatial offsets Δs of 1 mm, 2 mm, 3 mm and 5 mm. The intrinsic Raman spectra from separated skin layers were measured by continuous linear scanning to improve the simulation accuracy. The obtained results explain why the spectral detection depth gradually increases with increasing spatial offset, and address how the intrinsic Raman spectrum from deep skin layers is distorted by the reabsorption and scattering of the superficial tissue constituents. Meanwhile, it is demonstrated that the spectral contribution from subcutaneous fat will be improved when the offset increases to 5 mm, and the highest detection efficiency for dermal layer spectral detection could be achieved when Δs = 2 mm. Reasonably good matching between the calculated spectrum and the measured in vivo inverse SORS was achieved, thus demonstrating great utility of our modeling method and an approach to help understand the clinical measurements.

Dynamics of Polypropylene Chains in Their Binary Blends of Different Stereochemical Sequences Studied by Monte Carlo Simulations

The conformational and dynamic properties of polypropylene （PP） for both pure melts and blends with different chain tacticity were investigated by Monte Carlo simulation of isotactic （iPP）, atactic （aPP） and syndiotactic （sPP） polypropylenes. The simulation of coarse-grained PP models was performed on a high coordination lattice incorporating short- and long-range intramolecular interactions from the rotational isomeric state （RIS） model and Lennard-Jones （LJ） potential function of propane pairs, respectively. The dynamics of chains in binary PP/PP mixture were investigated with the composition of C150H302 with different chain taciticity. The diffusion rates of PP with different stereochemistry are generally in the order as： iPP 〉 aPP 〉〉 sPP. For PP/PP blends with 50：50 wt% binary mixtures, immiscibility was observed when sPP was introduced into the mixtures. The diffusion rate of iPP and aPP became slower after mixing, while sPP diffuses significantly faster in the binary mixtures. The mobility of PP chains depends on both intramolecular （molecular size and chain stiffness） and intermolecular （chain packing） interactions. The effect of intramolecular contribution is greater than that of intermolecular contribution for iPP and aPP chains in binary mixtures. For sPP chain, intermolecular interaction has greater influence on the dynamics than intramolecular contribution.

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 A. 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, △）, 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.

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.

Statistical Modification Analysis of Helical Planetary Gears based on Response Surface Method and Monte Carlo Simulation

Tooth modification technique is widely used in gear industry to improve the meshing performance of gearings. However, few of the present studies on tooth modification considers the influence of inevitable random errors on gear modification effects. In order to investigate the uncertainties of tooth modification amount variations on system＇s dynamic behaviors of a helical planetary gears, an analytical dynamic model including tooth modification parameters is proposed to carry out a deterministic analysis on the dynamics of a helical planetary gear. The dynamic meshing forces as well as the dynamic transmission errors of the sun-planet 1 gear pair with and without tooth modifications are computed and compared to show the effectiveness of tooth modifications on gear dynamics enhancement. By using response surface method, a fitted regression model for the dynamic transmission error（DTE） fluctuations is established to quantify the relationship between modification amounts and DTE fluctuations. By shifting the inevitable random errors arousing from manufacturing and installing process to tooth modification amount variations, a statistical tooth modification model is developed and a methodology combining Monte Carlo simulation and response surface method is presented for uncertainty analysis of tooth modifications. The uncertainly analysis reveals that the system＇s dynamic behaviors do not obey the normal distribution rule even though the design variables are normally distributed. In addition, a deterministic modification amount will not definitely achieve an optimal result for both static and dynamic transmission error fluctuation reduction simultaneously.