Estimation of Absorbing Components in a Local Layer Embedded in the Turbid Media on the Basis of Visible to Near- Infrared (VIS-NIR) Reflectance Spectra

A new method is studied for estimating the hemoglobin concentration and oxygenation of a local blood layer in a human skin tissue model on the basis of visible and near infrared reflectance spectra. This method uses the iterative Monte Carlo technique for a multi-layered skin tissue model. The numerical simulation was performed to investigate the effects of estimation errors for epidermis and dermis layers on the results for the local blood layer. Experiments with skin tissue phantoms were performed to verify the possibility of this method.     

Joint experimental and computational study of aluminum electron energy loss spectra

Experimental reflection electron energy loss (REEL) spectra are measured from aluminum for primary energies ranging from 130 eV to 2 keV. A Monte Carlo simulation is shortly described and used to calculate the same spectra. The focus is on reproducing the variable weight of surface and bulk losses as the surface sensitivity of spectra changes by changing the primary electron energy. The intensity of surface losses in the simulations is modulated by the thickness of the region where surface excitations occur. Simulations based either on a constant or an energy-dependent thickness for this layer are considered. In both cases, simulated spectra reproduce the experimental trend as a function of energy, though the correct surface-to-bulk intensity ratio for each energy is either underestimated or overestimated.     

饱和激发情况下的荧光关联谱测量

研究了激发光增强时其对荧光关联谱(FCS)测量的影响. 强激发光产生的饱和激发会改 变激光诱导荧光的空间分布函数,从而影响FCS的测量结果. 首先根据饱和吸收的物理模型,推导出强激发光情况下有效探测区域变化的定量公式,获得了FCS测量所得到的粒子数和扩散时间与饱和激发光强和激光光强的函数关系,并用于消除饱和吸收造成的系统误差.采用Monte-Carlo模拟方法和实验,对理论分析结果进行了验证. 这将有助于完善FCS分析方法的理论模型,为高激发光强度下的FCS探测提供依据. 关键词： 荧光关联谱 饱和激发 Monte-Carlo模拟     

快中子照相模拟分析与实验验证

首次系统地推导出快中子照相像素值形成解析式, 建立图像反差不等式, 并利用该不等式首次对图像对比度与源强、照射时间和散射之间的关系进行说明. 并在像素值解析式基础上编制快中子照相模拟程序, 利用该程序对空间分辨率和图像对比度进行模拟, 并与实验对照, 研究结果表明空间分辨率模拟效果好于实验, 图像对比度模拟效果与实验相当. 最后通过对狭缝、方孔以及多材质组成的复杂样品模拟并与实验对照, 结果显示模拟效果与实验照片在反差灵敏度效果上非常一致, 该模拟计算方法可为实验设计和工程应用提供参考.     

Optimal design of gold nanoshells for optical imaging and photothermal therapy

Gold nanoshells are of great interest in optical imaging based on their light scattering properties and photothermal therapy due to their light absorption properties. Strong light scattering is essential for optical imaging, while effective photothermal therapy requires high light absorption. In this article, the optimal core radii and shell thicknesses of silica–gold and hollow gold nanoshells, possessing maximal light scattering and absorption at wavelengths between 700 and 1100 nm, are obtained using the Mie theory of a coated sphere. The results show that large-sized gold nanoshells of high aspect ratios (the aspect ratio is defined as the ratio of core radius to shell thickness) are the efficient contrast agents for optical imaging, while smaller gold nanoshells of high aspect ratios are the ideal therapeutic agents for photothermal therapy. From the comparison of the numerical results for silica–gold and hollow gold nanoshells, the latter are seen to offer a little superior light scattering and absorption at smaller particle size. Fitting expressions for the optimal core radii and shell thicknesses are also obtained, which can provide design guidelines for experimentalists to optimize the synthetic process of gold nanoshells.     

Determination of the Asymmetry Parameter and Scattering Coefficient of Turbid Media from Spatially Resolved Reflectance Measurements

We present a technique for determining the asymmetry parameter and scattering coefficient of turbid media from spatially resolved reflectance measurements. This technique will contribute to the development of medical applications in which it is necessary to predict the distribution and propagation of light in tissue. Based on Monte Carlo simulations, we derived correlations which relate the reduced scattering coefficient and the asymmetry parameter to the relative reflectance curve. Initial estimates of the optical properties are obtained from these correlations. Final values are obtained by adjusting the optical parameters and repeating the Monte Carlo simulations until the simulated reflectance pattern matches the measured reflectance pattern. Preliminary experimental results indicate that this technique can be used to determine the asymmetry parameter to within 10% and the reduced scattering coefficient to within 5%.     

Fluorescence fluctuation spectroscopy and its artifacts: simulations and tests

Fluorescence fluctuation spectroscopy (FFS)[1,2] is a kind of fluorescence detection techniques suitable for monitoring interaction and transportation processes in a small detection zone of biological systems. FFS detects and analyzes the fluorescence signal of the fluorescent molecules in the detection zone to retrieve the dynamical parameters of the system including concentration, diffusion coefficient and interaction constants. FFS utilizes various statistical methods to analyze the data,…     

多层AlGaAs的时间分辨归一化反射率及 各向异性反射率谱在线监测及分析

通过光学在线监测技术对多层Al_xGa_1-xAs样品生长过程中的生长速率与表面结构进行了分析。描述了选取合适探测光子能量的方法并在线监测了样品生长过程中表面归一化反射率(Normalized Reflectance, NR)和各向异性反射率(Reflectance Anisotropy,RA)随生长时间的变化,得到了样品的时间分辨NR及RA曲线,利用光学干涉原理解释了NR曲线的振荡衰减特性。不同Al_xGa_1-xAs层NR曲线收敛值随Al组分的单调变化被认为是材料的折射率变化引起的,而RA值随Al组分的增加而增加说明Al原子的并入对表面光学各向异性有影响。通过拟合每一层材料的归一化反射谱振荡曲线得到了各层生长速率,与扫描电镜测试结果差别小于0.02 nm/s。对时间分辨RA曲线分析发现,生长温度对GaAs表面原子结构产生了影响。     

Advanced Geometrical Modeling of Focused Beam Reflectance Measurements (FBRM)

In the past decade the use of focused beam reflectance measurements (FBRM) has been established as an on line and in situ particle characterization technique. However, a model is required to obtain full information from the FBRM signal and to compare the results to other measurement techniques. Different modeling approaches can be found in the literature. All of these assume a laser focus of zero extension, motionless particles and fully opaque particles. It is shown in this work that these assumptions do not hold even for ideally spherical particles. For large, opaque particles, the particle velocity and a depth dependent laser velocity have to be considered. For highly transparent particles, backscattering only occurs near the edges of a crystal. Consequently, two more refined modeling approaches – the velocity model and the edge scattering model – based on Monte‐Carlo techniques are developed and verified in this work.     

基于多光谱漫反射的牛肉品质参数检测方法研究

为了满足生鲜肉品质参数无损检测领域,对轻便式、低成本设备的开发需求,提出一种基于多光谱漫反射技术的生鲜肉品质检测方法。首先根据漫反射近似理论,结合牛肉样品散射系数、吸收系数及折射率等参数,在无线细垂直光束的蒙特卡洛仿真的基础上,对具有一定发散角度LED光源进行了初始化的校正,分别从光源照射位置概率分布、不同角度的照射概率分布、仰角、方向角的概率分布、不同角度光线入射样品时反射引起能量损失及对光子权重的影响,得到在LED光源发散角情况下,不同源探距下的漫反射率与检测深度,确定了光源与检测器之间的最佳距离为15 mm,然后根据此距离,搭建了多光谱漫反射检测平台,检测平台由8组中心波长为470,535,575,610,650,720,780和960 nm的LED光源组成,与所要检测的生鲜牛肉品质参数相对应。同时利用LED光源的发散角,确定了光源到样品表面的垂直距离与每个光源的安装位置,保证光源照射到样品的区域是均匀的。样品的漫射光强经由信号采集与放大电路的处理后传至上位机,并在上位机完成建模与分析。最后为验证该检测系统的性能,以生鲜牛肉新鲜度参数中的颜色(L*,a*,b*)与pH值为指标,利用60个样品进行了试验,分别得到8个光源下的原始光强值与校正后的反射率值,然后将牛肉样品按照3∶1比例分为校正集与预测集,针对原始光强值与反射率值,分别利用多元线性回归(multiple linear regression, MLR),偏最小二乘回归(partial least squares regression, PLSR)与偏最小二乘支持向量机回归(partial least-squares support vector machine, LS-SVM)三种方法,建立各个参数在原始光强与反射率数据两种情况下的预测模型,并得到最佳模型结果。结果表明,利用反射率数据建模结果均好于光强数据结果,其中参数L*,a*,b*的MLR建模结果优于PLSR与LS-SVR,其预测集相关系数分别为0.983 2,0.907 2及0.935 9,预测集误差分别为1.00,2.14及0.67。参数pH值的LS-SVR建模结果优于PLSR与MLR,其预测集相关系数为0.942 0,误差为0.19。最后利用未参与试验的20块牛肉样品对模型进行了验证,颜色L*,a*,b*及pH参数的预测值与实测值的相关系数均大于0.85,结果证明,利用多光谱漫反射技术以及所搭建的多光谱漫反射检测系统对生鲜牛肉品质参数检测是可行的,该方法能够为设计便携式或微型化生鲜牛肉品质的无损检测仪器提供参考与依据。     

基于双向反射函数的水下激光引信回波仿真方法

针对鱼雷激光近炸引信探测水下近场目标的需求,开展了水下激光引信回波蒙特卡洛仿真方法研究.结合水下激光引信探测特点建立水下目标回波的蒙特卡洛仿真模型.为了提高水中非朗伯目标表面回波仿真的准确度,推导了基于双向反射函数的光子反射方向概率分布,根据概率分布随机抽样光子反射方向.仿真了不同距离和入射角度条件下的水中目标回波信号.仿真结果表明:目标回波幅度随目标距离和入射角度的增大迅速下降,目标距离在6~12m内变化时,信号峰值动态范围为11.5dB;目标距离为8m,激光入射角在0~45°内变化时,信号峰值动态范围为9.2dB.为验证仿真方法的正确性,在水池中进行水中目标蓝绿激光探测实验,实验结果和仿真结果一致.研究成果可为解决传统蒙特卡洛方法在水中非朗伯面目标回波仿真中的适用性问题及水下激光引信优化设计提供参考.     

Heterogeneity of activated carbons in adsorption of phenols from aqueous solutions—Comparison of experimental isotherm data and simulation predictions

Surface heterogeneity of activated carbons is usually characterized by adsorption energy distribution (AED) functions which can be estimated from the experimental adsorption isotherms by inverting integral equation. The experimental data of phenol adsorption from aqueous solution on activated carbons prepared from polyacrylonitrile (PAN) and polyethylene terephthalate (PET) have been taken from literature. AED functions for phenol adsorption, generated by application of regularization method have been verified. The Grand Canonical Monte Carlo (GCMC) simulation technique has been used as verification tool. The definitive stage of verification was comparison of experimental adsorption data and those obtained by utilization GCMC simulations. Necessary information for performing of simulations has been provided by parameters of AED functions calculated by regularization method.     

Nucleation and growth of silver nanoshells through copper vapor laser irradiation

Silica core–silver shell, silver nanoshells (NSs), have been synthesized by an innovative laser-based approach. The NSs’ nucleation and growth progressed upon the pulse strikes of a copper vapor laser on a colloidal solution containing silver and silica nanoparticles (NPs). The silver NPs were separately synthesized by ablation of a silver target in deionized water by a 1064 nm Q-switched Nd:YAG laser. The dependence of silver NSs’ growth on the laser exposure time has been systematically studied by UV–VIS absorption spectroscopy technique. Transmission electron microscopy was exploited as well to visually confirm the NSs’ evolution through the process.     

Monte Carlo simulation of asymmetrical growth of cube-shaped nanoparticles

We simulated the asymmetrical growth of cube-shaped nanoparticles by applying the Monte Carlo method.The influence of the specific mechanisms on the crystal growth of nanoparticles has been phenomenologically described by efficient growth possibilities along different directions(or crystal faces).The roles of the thermodynamic and kinetic factors have been evaluated in three phenomenological models.The simulation results would benefit the understanding about the cause and manner of the asymmetrical growth of nanoparticles.     

Using clathrate hydrates for gas storage and gas-mixture separations: experimental and computational studies at multiple length scales

ABSTRACT

Clathrate hydrates have characteristic properties that render them attractive for a number of industrial applications. Of particular interest are the following two cases: (i) the incorporation of large amounts of gas molecules into the solid structure has resulted in considering hydrates as possible material for the storage/transportation of energy or environmental gases, and (ii) the selective incorporation of guest molecules into the solid structure has resulted in considering hydrates for gas-mixture separations. For the proper design of such industrial applications, it is essential to know accurately a number of thermodynamic, structural and transport properties. Such properties can either be measured experimentally or calculated at different scales that span the molecular scale-up to the continuum scale. By using clathrate hydrates as a particular case study, we demonstrate that performing studies at multiple length scales can be utilised in order to obtain properties that are essential to process design.     

Monte Carlo simulation of GM probe and NaI detector efficiency for surface activity measurements

This paper deals with the direct measurement of total (fixed plus removable) surface activity in the presence of interfering radiation fields. Two methods based on Monte Carlo simulations are used: one for a Geiger–Muller (GM) ionisation probe and the other for sodium iodide (NaI) detector with lead collimators; equations for the most general case and the geometry models for Monte Carlo simulation of both (GM and NaI) detectors are employed. Finally, an example of application is discussed.     

Monte Carlo modeling of gold nanoparticles detection limits of benchtop three-dimensional L- and K-shell X-ray fluorescence mapping systems

This study aims to investigate the detection limits of gold nanoparticle (GNP) concentrations by Monte Carlo (MC) modeling of benchtop polychromatic K- and L-shell X-ray fluorescence mapping system. In Monte Carlo N-Particle (MCNP version 6.1) simulations, a 0.25-cm-diameter cylinder containing GNPs of various concentrations (i.e., 0.005%–1.0% gold by weight, wt%) was assumed to be located at the center of a cylindrical water phantom of various diameters (1.0–10 cm). Two different sets of incident pencil beam X-rays and detectors were modeled to stimulate X-ray fluorescence (XRF) of GNPs: (1) 62 kVp and silicon drift detector for L-XRF, (2) 105 kVp and cadmium telluride detector for K-XRF. The detection limits were calculated for given radiation doses to the center of phantom (375–1500 mGy). When the diameter of the phantom was 1 cm, the detection limits for L-XRF and K-XRF were an order of 0.001 wt% and of 0.01 wt%, respectively. The detectability of K-XRF turned out to be superior to that of L-XRF for the phantoms greater than or equal to 3 cm in diameter. The MC results will provide a guide for developing an optimal benchtop XRF imaging system for in vivo preclinical imaging, depending on the sizes of GNP-loaded objects, GNP concentrations, and radiation doses.     

Angle-resolved elastic peak electron spectroscopy: Role of surface excitations

We analyze the possibility of determining the surface excitation parameter (SEP) from the dependence of the elastic backscattering signal intensity on the emission angle. It has been found that the shape of this dependence is reasonably well described by the theoretical model implemented in a typical Monte Carlo simulation strategy. As shown recently, the mean percentage deviation between the experimental angular dependence and the theoretical dependence is equal to 8.82% at 200 eV, 6.28% at 500 eV and 4.69% at 1000 eV. In the theoretical model used, the surface energy losses were ignored. Close inspection of the deviations between theory and experiments indicates systematic trends that can be ascribed to the surface energy losses. We found here that taking into the account the surface energy losses further improves the agreement between theory and experiment. The total mean percentage deviation, equal to 6.65%, decreases to 5.59% if the mathematical form of the Chen formula for SEP is used, or to 5.16% if the Oswald expression is used. The material dependent coefficients in the expression of SEP derived from the emission angle dependence of the elastic peak intensity differ from these coefficients resulting from other methods. We conclude that the determination of SEP from shape of the angular dependence requires the experimental data of high quality, and the reliable theoretical model describing elastic electron backscattering.