低能质子束产生感生放射性的蒙特卡罗模拟

质子束轰击探测器产生的感生放射性核素,将使探测器成为一个典型的外照射辐射源,针对感生放射性核素种类、活度的计算有利于辐射防护工作的开展。使用FLUKA蒙特卡罗程序,研究了低能质子束（20 MeV以内）轰击三种探头材料（铜、钽、钨）产生的感生放射性问题,得到探头材料在一定照射时间下的放射性核素活度及指定冷却时间后的剂量水平。研究结果表明,质子束轰击铜探头产生感生放射性的能量阈值最低（4~5 MeV）,而钨、钽探头与质子束产生感生放射性的能量阈值较高。相同照射时间下的钨、钽探头产生感生放射性总活度远低于铜探头,在冷却1 h后其放射性总活度降至最低。     

Aggregation modeling of calcium carbonate particles by Monte Carlo simulation

The mechanism on aggregation of spindle granular particles of calcite was investigated for the carbonation of calcium hydroxide in aqueous suspension for the purpose of controlling morphology of CaCO₃. The experimental carbonation process was carried out in a semi-batch bubble column reactor under different conditions. Although, fine rhombic nano-particles diameter ranged from 100 to 200 nm were obtained at 291 K, a higher temperature of 300 K provided spindle granular particles with a length of 1.0–1.5 μm and a width of 0.3–0.5 μm. The average crystallite size was 28 nm for the fine rhombic nano-particles and 43 nm for the spindle granules. Zeta potential measurement for the spindle granules indicated that the suspension tended to be aggregated during the carbonation process. The effect of the degree of particle aggregation on the shape of the obtained calcite particles was studied by Monte Carlo simulations. Our simulation results elucidated the dependence of aggregation on unit particles, i.e., primary particles, on the experiment carbonation condition where the spindle granules were formed out of the unit particles under the same condition as the experiments. In addition, the formation mechanism of the granules was investigated by applying classical nucleation theory to the present simulations.     

Structure activity relationship of magnetic particles as MR contrast agents

Structure activity relationship (SAR) of superparamagnetic MR contrast agents is discussed based on physicochemical properties and relaxivity data of 16 different particles. All the magnetic particles reduce both relaxation times, T1 and T2. The effect on T2 is stronger than the effect on T1. The relaxation efficacy varies over a wide range. Minor modifications in the preparation of the magnetic particles result in products with different susceptibility properties. The T2 relaxivity is dependent upon the magnetic susceptibility as well as particle size. Small particles reduce the relaxation times to a larger extent than the larger particles. No significant difference in relaxivity is observed between compact and porous particles. Magnetic particles coated with nonmagnet polymer are effective relaxation agents, while nonmagnetic monodisperse particles show no effect on the relaxivity.     

Monte Carlo simulation of spin relaxation in core-shell nanowires of dilute magnetic semiconductors

Spin transport behaviour in stand-alone and core-shell nanowire (NW) structure composed of dilute magnetic semiconductor (DMS) has been analysed using Semi-classical Monte Carlo approach. Inspired by recent attempts on exploring various factors instrumental in determining the spin dynamics, we have employed four DMS materials, namely, CdMnS, CdMnSe, ZnMnSe and CdMnTe for our study. Dominant mechanisms for spin relaxation, D'yakonov-Perel and Elliot-Yafet, have been actively employed in our heuristic model to simulate the spin transport. The dependence of spin relaxation length (SRL) on the diameter of the core has been observed and explained. The first order calculations used to develop the model shows the superiority of the core-shell structure over stand-alone nanowire (NW) structure in terms of spin transport.     

Characterisation of magnetic resonance imaging (MRI) contrast agents using NMR relaxometry

ABSTRACT

This contribution describes the use of Fast Field-cycling relaxometry (FFC-NMR) for the characterisation of Gd(III)- and Mn(II)-based contrast agents for MRI. Through a series of selected examples, we analyse the role of different structural and dynamic parameters on ¹H relaxivity and on the shape of the ¹H Nuclear Magnetic Relaxation Dispersion (NMRD) profiles. The amplitude and shape of the profiles is affected by the number of water molecules coordinated to the metal ion, the water exchange rate, the rotational correlation time of the complex and the relaxation of the electron spin. As a result, ¹H NMRD profiles represent a powerful tool for the understanding of the properties of MRI contrast agent candidates at the molecular level.     

T2 relaxation induced by clusters of superparamagnetic nanoparticles: Monte Carlo simulations

Clustering strongly affects the transverse (T2) relaxation induced by superparamagnetic nanoparticles in magnetic resonance experiments. In this study, we used Monte Carlo simulations to investigate systematically the relationship between T2 values and the geometric parameters of nanoparticle clusters. We computed relaxation as a function of particle size, number of particles per cluster, interparticle distance, and cluster shape (compact vs. linear). We found that compact clusters induced relaxation equivalent to similarly sized single particles. For small particles, the shape and density of clusters had a significant effect on T2. In contrast, for larger particles, T2 relaxation was relatively independent of cluster geometry until interparticle distances within a cluster exceeded ten times the particle diameter. Results from our simulations suggest principles for the design of nanoparticle aggregation-based sensors for MRI.     

Saddle-point energies and Monte Carlo simulation of the long-range order relaxation in CoPt

We present atomic-scale computer simulations in equiatomic L1₀-CoPt where Molecular Dynamics and Monte Carlo techniques have both been applied to study the vacancy-atom exchange and kinetics relaxation. The atomic potential is determined using a Tight-Binding formalism within the Second-Moment Approximation. It is used to evaluate the different saddle-point energies involved in a vacancy-atom exchange between nearest-neighbour sites. The potential and the saddle-point energies have been used to simulate the relaxation of the long-range order in CoPt using a Monte Carlo technique. A vacancy migration energy of 0.73±0.15 eV and an order-disorder transition temperature of 935 K have been found.     

Aspects of structural order in 209Bi-containing particles for potential MRI contrast agents based on quadrupole enhanced relaxation

ABSTRACT

Quadrupole relaxation enhancement (QRE) has been suggested as the key mechanism for a novel class of field-selective, potentially responsive magnetic resonance imaging contrast agents. In previous publications, QRE has been confirmed for solid compounds containing ²⁰⁹Bi as the quadrupolar nucleus (QN). For QRE to be effective in aqueous dispersions, several conditions must be met, i.e. high transition probability of the QN at the ¹H Larmor frequency, water exchange with the bulk and comparatively slow motion of the Bi-carrying particles. In this paper, the potential influence of structural order within the compounds (‘crystallinity’) on QRE was studied by nuclear quadrupole resonance (NQR) spectroscopy in one crystalline and two amorphous preparations of Triphenylbismuth (BiPh₃). The amorphous preparations comprised (1) a shock-frozen melt and (2) a granulate of polystyrene which contained homogeneously distributed BiPh₃ after common dissolution in THF and subsequent evaporation of the solvent. In contrast to the crystalline powder which exhibits strong, narrow NQR peaks the amorphous preparations did not reveal any NQR signals above the noise floor. From these findings, we conclude that the amorphous state leads to a significant spectral peak broadening and that for efficient QRE in potential contrast agents structures with a high degree of order (near crystalline) are required.     

An evaluation of the contributions of diffusion and exchange in relaxation enhancement by MRI contrast agents

Magnetic compounds are known to enhance water proton relaxation, either by diffusion or by proton exchange. An experimental procedure to distinguish both mechanisms is proposed and validated by relaxation measurements made in water-methanol solutions of Dy(3+), Ni(2+), Gd(3+), Tempo, and AMI-25. The test discriminates according to the character of the transverse relaxation in water-methanol solutions: a mono-exponential decay corresponds to diffusion, while a bi-exponential decay indicates the contribution of a proton exchange. The study of ferritin and akaganeite particle solutions confirms the occurrence of a proton exchange between protons belonging to hydroxyl groups of the particle surface and free water protons.     

Dipolar interaction and incoherent quantum tunneling: a Monte Carlo study of magnetic relaxation

We study the magnetic relaxation of a system of localized spins interacting through weak dipole interactions, at a temperature large with respect to the ordering temperature but low with respect to the crystal field level splitting. The relaxation results from quantum spin tunneling but is only allowed on sites where the dipole field is very small. At low times, the magnetization decrease is proportional to as predicted by Prokofiev and Stamp, and at long times the relaxation can be described as an extension of a relaxed zone. The results can be directly compared with very recent experimental data on Fe₈ molecular clusters. Received 9 February 1999     

Effect of temperature,electric and magnetic field on spin relaxation in single layer graphene: A Monte Carlo simulation study

In this article, we employ the semiclassical Monte Carlo approach to study the spin polarized electron transport in single layer graphene channel. The Monte Carlo method can treat non-equilibrium carrier transport and effects of external electric and magnetic fields on carrier transport can be incorporated in the formalism. Graphene is the ideal material for spintronics application due to very low Spin Orbit Interaction. Spin relaxation in graphene is caused by D'yakonov-Perel (DP) relaxation and Elliott-Yafet (EY) relaxation. We study effect of electron electron scattering, temperature, magnetic field and driving electric field on spin relaxation length in single layer graphene. We have considered injection polarization along z-direction which is perpendicular to the plane of graphene and the magnitude of ensemble averaged spin variation is studied along the x-direction which is the transport direction. This theoretical investigation is particularly important in order to identify the factors responsible for experimentally observed spin relaxation length in graphene.     

Two-dimensional Monte Carlo simulations of a suspension comprised of magnetic and nonmagnetic particles in gradient magnetic fields

Distributions of particles in a suspension comprised of magnetic particles (MPs) and nonmagnetic particles (NPs) under gradient magnetic fields are vitally important for the preparation of magnetic-nonmagnetic functionally graded materials (FGMs). In the present study, the effects of magnetic field gradient, magnetic interaction between MPs and concentration of NPs on the distributions of particles in the suspension are investigated using a two-dimensional Monte Carlo simulation. The results show that a gradient distribution of MPs is formed under gradient magnetic fields and increases with increasing the field gradient. However, as the interaction between MPs increases, the distribution gradient decreases, accompanied by the formation of chain-like MP clusters. Moreover, NPs are found to hinder the translation of MPs along the field direction. As the NP concentration increases, the translation of MPs becomes difficult.     

Transmission calculation by empirical numerical model and Monte Carlo simulation in high energy proton radiography of thick objects

An empirical numerical model that includes nuclear absorption, multiple Coulomb scattering and energy loss is presented for the calculation of transmission through thick objects in high energy proton radiography. In this numerical model the angular distributions are treated as Gaussians in the laboratory frame. A Monte Carlo program based on the Geant4 toolkit was developed and used for high energy proton radiography experiment simulations and verification of the empirical numerical model. The two models are used to calculate the transmission fraction of carbon and lead step-wedges in proton radiography at 24 Ge V/c, and to calculate radial transmission of the French Test Object in proton radiography at 24 Ge V/c with different angular cuts. It is shown that the results of the two models agree with each other, and an analysis of the slight differences is given.     

混合磁性薄膜矫顽力及阶梯效应的微磁学及Monte Carlo研究

采用能量极小原理的微磁学及Monte Carlo方法对铁磁/反铁磁混合磁性薄膜的磁特性进行了模拟计算，研究了基态下系统的磁滞回线、自旋组态及铁磁交换作用常数JAA、单轴各向异性常数K、偶极相互作用常数D和铁磁性原子掺杂量X对矫顽力Hc的影响. 同时还模拟计算了矫顽力Hc的温度特性.模拟结果表明，在混合磁性薄膜中磁滞回线存在明显的阶梯效应，利用简单的Ising模型揭示这种阶梯效应主要起源于包含不同反铁磁原 子的掺杂量的不同尺寸的原子团对外加磁场所产生不同响应；在基态下当0.5≤X≤1.0时矫顽力Hc随K，J 关键词： 蒙特卡罗 微磁学 阶梯效应 混合磁系统 矫顽力     

Monte Carlo simulation based on Geant4 of single event upset induced by heavy ions

The present work is a computational simulation of single event upset(SEU) induced by heavy ions passing through the device with Geant4-tool based on Monte Carlo transport code.Key parameters affecting SEU occurrence are examined,and related geometrical construction and critical charge are quantified.The MUlti-Functional Package for SEU Analysis(MUFPSA) has been successfully programmed and applied for SEU occurrence after the completion of device geometrical construction,critical charge,and SEU cross section calculation.The proposed MUFPSA has yielded a good agreement with MRED.Specifically,the results show that higher LET incident ions lead to increased SEU vulnerability due to more diffusion and higher energy deposition.In addition,the analytical method of radial ionization profile provides a good complementary interpretation.     

气体凝聚团簇源中团簇形成的DSMC研究

利用直接模拟蒙特卡洛方法(DSMC),模拟了气体凝聚团簇源在不同的腔长,不同的腔壁温度和不同惰性气体的含量的条件下,Cu团簇的尺寸分布.模拟结果表明:腔的长度越长,产生大团簇的比例越大;腔壁的温度越低,产生的大团簇的比例越大;惰性气体的含量比例越高,产生的大团簇的比例越小;相同的惰性气体含量下,He/Ar比值越高,产生大团簇的比例越大.     

气体凝聚团簇源中团簇形成的DSMC研究

利用直接模拟蒙特卡洛方法(DSMC) ,模拟了气体凝聚团簇源的引出口尺寸和中心位置不同的条件下,Cu团簇的尺寸分布以及模拟了随着时间的增长,腔内团簇数目的变化.模拟结果表明:引出口的直径越大,产生大团簇的比例越小;在引出口的直径相同的情况下,引出口的中心位置偏离坐标原点比在原点产生的大团簇的比例要大;随着时间的增长,腔内团簇数目先变多后变少.     

Predicting absorption and dispersion in acoustics by direct simulation Monte Carlo: Quantum and classical models for molecular relaxation

In the current study, real gas effects in the propagation of sound waves are simulated using the direct simulation Monte Carlo method for a wide range of frequencies. This particle method allows for treatment of acoustic phenomena at high Knudsen numbers, corresponding to low densities and a high ratio of the molecular mean free path to wavelength. Different methods to model the internal degrees of freedom of diatomic molecules and the exchange of translational, rotational and vibrational energies in collisions are employed in the current simulations of a diatomic gas. One of these methods is the fully classical rigid-rotor/harmonic-oscillator model for rotation and vibration. A second method takes into account the discrete quantum energy levels for vibration with the closely spaced rotational levels classically treated. This method gives a more realistic representation of the internal structure of diatomic and polyatomic molecules. Applications of these methods are investigated in diatomic nitrogen gas in order to study the propagation of sound and its attenuation and dispersion along with their dependence on temperature. With the direct simulation method, significant deviations from continuum predictions are also observed for high Knudsen number flows.