Non-carbon-based compact shadow shielding for 14 MeV neutrons

We are developing a scanning spectroscopy system to measure prompt gammas-rays induced by inelastic neutron scattering and thermal neutron capture to non-invasively analyze soil in situ. Using a radiation source, a 14 MeV (d,t) neutron generator (NG), in a close proximity to the detection system without any precautions will flood and saturate the detectors with direct radiation. Therefore, we devized and partially optimized a shadow shielding sited between the source and the detection system; we discuss our experimental results and basic Monte Carlo calculations.     

Monte Carlo treatment planning for photon and electron beams

During the last few decades, accuracy in photon and electron radiotherapy has increased substantially. This is partly due to enhanced linear accelerator technology, providing more flexibility in field definition (e.g. the usage of computer-controlled dynamic multileaf collimators), which led to intensity modulated radiotherapy (IMRT). Important improvements have also been made in the treatment planning process, more specifically in the dose calculations. Originally, dose calculations relied heavily on analytic, semi-analytic and empirical algorithms. The more accurate convolution/superposition codes use pre-calculated Monte Carlo dose “kernels” partly accounting for tissue density heterogeneities. It is generally recognized that the Monte Carlo method is able to increase accuracy even further. Since the second half of the 1990s, several Monte Carlo dose engines for radiotherapy treatment planning have been introduced. To enable the use of a Monte Carlo treatment planning (MCTP) dose engine in clinical circumstances, approximations have been introduced to limit the calculation time. In this paper, the literature on MCTP is reviewed, focussing on patient modeling, approximations in linear accelerator modeling and variance reduction techniques. An overview of published comparisons between MC dose engines and conventional dose calculations is provided for phantom studies and clinical examples, evaluating the added value of MCTP in the clinic. An overview of existing Monte Carlo dose engines and commercial MCTP systems is presented and some specific issues concerning the commissioning of a MCTP system are discussed.     

Status of the Monte Carlo library least-squares (MCLLS) approach for non-linear radiation analyzer problems

The Center for Engineering Applications of Radioisotopes (CEAR) has been working for over a decade on the Monte Carlo library least-squares (MCLLS) approach for treating non-linear radiation analyzer problems including: (1) prompt gamma-ray neutron activation analysis (PGNAA) for bulk analysis, (2) energy-dispersive X-ray fluorescence (EDXRF) analyzers, and (3) carbon/oxygen tool analysis in oil well logging. This approach essentially consists of using Monte Carlo simulation to generate the libraries of all the elements to be analyzed plus any other required background libraries. These libraries are then used in the linear library least-squares (LLS) approach with unknown sample spectra to analyze for all elements in the sample. Iterations of this are used until the LLS values agree with the composition used to generate the libraries. The current status of the methods (and topics) necessary to implement the MCLLS approach is reported. This includes: (1) the Monte Carlo codes such as CEARXRF, CEARCPG, and CEARCO for forward generation of the necessary elemental library spectra for the LLS calculation for X-ray fluorescence, neutron capture prompt gamma-ray analyzers, and carbon/oxygen tools; (2) the correction of spectral pulse pile-up (PPU) distortion by Monte Carlo simulation with the code CEARIPPU; (3) generation of detector response functions (DRF) for detectors with linear and non-linear responses for Monte Carlo simulation of pulse-height spectra; and (4) the use of the differential operator (DO) technique to make the necessary iterations for non-linear responses practical. In addition to commonly analyzed single spectra, coincidence spectra or even two-dimensional (2-D) coincidence spectra can also be used in the MCLLS approach and may provide more accurate results.     

Low-level gamma-ray spectrometry for environmental samples

Low-level gamma-ray spectrometry with large volume HPGe detectors has been widely used in analysis of environmental radionuclides. The reasons are excellent energy resolution and high efficiency that permits selective and non-destructive analyses of several radionuclides in composite samples. Although the most effective way of increasing the sensitivity of a gamma-ray spectrometer is to increase counting efficiency and the amount of the sample, very often the only possible way is to decrease the detector’s background. The typical background components of a low-level HPGe detector, not situated deep underground, are cosmic radiation (cosmic muons, neutrons and activation products), radioactivity of construction materials, radon and its progenies. A review of Monte Carlo simulations of background components of HPGe detectors, and their characteristics in coincidence and anti-Compton mode of operation are presented and discussed.     

Low energy X-ray radiation impact on coated Si constructions

Low energy X-ray radiation impact on the coated Si structures is discussed in this paper. Experimental sandwich structures consisting of amorphous hydrogenated a:C–H or SiO_x-containing DLC films were synthesized on Si 〈1 1 1〉 wafers using direct ion deposition method and exposed to low energy (medical diagnostic range) X-ray photons. Irradiation of samples was performed continuously or in sequences and protective characteristics of the irradiated DLC films were investigated. Experimental data were used as the input data for Monte Carlo modelling of X-ray scattering effects in the coated silicon constructions, which affect significantly the “signal to noise ratio” in DLC-coated Si structures proposed for their application in medical radiation detectors. Modelling results obtained in the case of DLC coatings were compared to the results of calculations performed for other commonly used combinations coating–detector material.The evaluation method of coated structures for their possible application in medical radiation detector constructions has been proposed in this paper. It is based on the best achieved compatibility between the appropriate mechanical characteristics, coating’s resistance against the radiation damage and the lowest estimated scattering to total dose ratio in the coated radiation sensitive volume.     

An atlas of selected beta-ray spectra and depth-dose distributions in lithium fluoride and soft tissue generated by a fast Monte Carlo-based sampling method

A method to generate depth-dose distributions due to beta radiation in LiF and soft tissue is proposed. In this method, the EGS4 Monte Carlo radiation transport code is initially used to generate a library of monoenergetic electron depth-dose distributions in the material for electron energies in the range of 10 keV to 5 MeV in 10 keV increments. A polynomial least-squares fit is applied to each distribution. In addition, a theoretical model is developed to generate beta-ray energy spectra of selected radionuclides. A standard Monte Carlo random sampling technique is then employed to sample the spectra and generate the depth-dose distributions in LiF and soft tissue. The proposed method has an advantage over more traditional methods in that the actual radiation transport in the media is performed only once for a set of monoenergetic cases and the beta depth-dose distributions are easily generated by sampling this previously-acquired database in a matter of minutes. This method therefore reduces the demand on computer resources and time. The method can be used to calculate depth-dose distribution due to any beta-emitting nuclide or combination of nuclides with up to ten beta components.     

Monte Carlo simulation of background characteristics of low-level gamma-spectrometers

Large volume Ge detectors require efficient methods of background reduction if radionuclide analyses at very low-levels are planned. It is advisable therefore to carry out simulations of background characteristics of Ge detectors in advance of installations of low-level Ge-spectrometers either in surface or underground laboratories. We present results of Monte Carlo simulations of background characteristics of Ge detectors in surface laboratories with various lead shielding without and with anticosmic shielding, as well as in underground laboratories operating at different depths.     

Monte‐Carlo simulation of secondary electron emission by x‐ray irradiation—an application of x‐ray absorption near‐edge structure (XANES)

A Monte‐Carlo simulation program has been developed for describing x‐ray absorption near‐edge structure (XANES) observed by synchrotron radiation. The Monte‐Carlo simulation was applied for interpreting XANES spectroscopy on a polycrystalline Ag specimen under synchrotron irradiation with photon energy 3340–3390 eV around the absorption edge of the Ag L_α line at 3352 eV. The results clearly indicate that Monte‐Carlo simulation describes the experimental results with considerable success. Dependence of secondary electron yield on the incident angle of synchrotron radiation was also studied. Copyright © 2004 John Wiley & Sons, Ltd.     

Zori 1.0: a parallel quantum Monte Carlo electronic structure package

The Zori 1.0 package for electronic structure computations is described. Zori performs variational and diffusion Monte Carlo computations as well as correlated wave function optimization. This article presents an overview of the implemented methods and code capabilities.     

Comparison between HPGe and CdZnTe detector for the correlation between calculated radioactivity and measured dose using an activated concrete sample

An activated concrete sample was counted at different source to detector distances with CdZnTe and HPGe detectors. The experimental count rates for different radionuclides were converted to dose rate using Monte Carlo code and compared with the Measured dose rates obtained using digital survey meter. The results agreed well for both the detectors. This indicates that CdZnTe detector having a better portability but poorer resolution than HPGe detector can be effectively used for online monitoring of radioactivity as well as dose rate calculations.     

Assessment of the suitability of Monte Carlo simulation for activity measurements of extended sources

Monte Carlo simulations can be a powerful tool in calibrating high-resolution gamma-ray spectrometry based on high pure germanium (HPGe) detectors. The purpose of this work is to examine the applicability of Monte Carlo simulations for the computation of the efficiency transfer in various measurement geometries on the basis of the detected efficiency for point source geometry. For this, GEANT4 code was applied for the computation of the detection efficiency for incident gamma energy of radionuclide placed at different distances from HPGe detector from 50 to 2,000 keV in addition for volume sources of different compositions and densities. The experimental efficiency curves were compared with the prediction of the GEANT4 code. Efficiency is computed at discrete values of point and volume sources in different distances to derive new efficiencies values for other distances.     

Study of the influence of porosity on the radon emanation coefficient in different building material samples by combining the SSNTD technique with Monte Carlo simulations

Radon alpha-activities per unit volume have been measured inside and outside different building material samples by using CR-39 and LR-115 type II solid state nuclear track detectors (SSNTD). Radon emanation coefficients of the studied building materials have been evaluated. The porosities of the building material samples studied have been determined by using a Monte Carlo calculational method adapted to the experimental conditions and compared with data obtained by the Archimedes's method. The influence of the building material porosity on the radon emanation coefficient has been investigated.     

自由基聚合反应的Monte Carlo模拟方法

本文将化学反应动力学的MonteCarlo模拟方法运用到引发剂引发的自由基聚合反应的非稳态动力学,针对自由基聚合反应动力学数值模拟所特有的"无伸缩问题",采用"偏倚抽样法"解决了MonteCarlo模拟中的"无伸缩问题",模拟结果与非稳态动力学解的结果完全一致,此算法易推广到研究更复杂的自由基聚合反应体系。     

A general Monte Carlo simulation of ED-XRF spectrometers. II: Polarized monochromatic radiation,homogeneous samples

A general Monte Carlo code for the simulation of X-ray fluorescence spectrometers, described in a previous paper is extended to predict the spectral response of instruments employing polarized exciting radiation. Details of the calculation method specific for the correct simulation of photon-matter scatter interactions in case of polarized X-ray beams are presented. Comparisons are made with experimentally collected spectral data obtained from a monochromatic X-ray fluorescence setup installed at a synchrotron radiation source. The use of the simulation code for quantitative analysis of intermediate and massive samples is also demonstrated.     

Quantum effects in ab-initio calculations of rate constants for chemical reactions occuring in the condensed phase

An overview of recent advances in the development of methods designed to calculate rate constants for chemical reactions obeying mass action kinetic equations in condensed phases is presented. A general framework addressing mixed quantum-classical systems is elaborated that enables quantum features such as tunneling effects, zero-point vibrations, dynamic quantum coherence, and non-adiabatic effects to be calculated. An efficient Monte Carlo sampling method for performing ab-initio calculations of rate constants and isotope effects in chemical processes in condensed phases is outlined, and the connection of isotope effects to reaction mechanism is explored     

基于自适应蒙特卡洛法评定测量不确定度程序开发与应用

进行了基于自适应蒙特卡洛法评定测量不确定度的程序开发与应用。基于Python语言,设计开发自适应蒙特卡洛法评定测量不确定度程序,包含评定过程框架、自定义变量名称模块、过程参数关联计算模块以及蒙特卡洛法采样计算模块。程序界面简洁,操作简单,计算准确,适用于任意多个独立变量、任意多个过程参数及单一被测量的数学模型,为利用自适应蒙特卡洛法评定测量不确定度提供了方便。     

Quantum Monte Carlo calculations for ground and excited states

A brief overview of the diffusion quantum Monte Carlo method is given. We illustrate the application to ground‐state calculations by a study of the relative stability of carbon clusters near the crossover to fullerene stability, thereby determining the smallest stable fullerene. The application to excited states is illustrated via a study of excitonic states in small hydrogenated silicon clusters. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001     

Hybrid Monte Carlo implementation of the Fourier path integral algorithm

This paper formulates a hybrid Monte Carlo implementation of the Fourier path integral (FPI-HMC) approach with partial averaging. Such a hybrid Monte Carlo approach allows one to generate collective moves through configuration space using molecular dynamics while retaining the computational advantages associated with the Fourier path integral Monte Carlo method. In comparison with the earlier Metropolis Monte Carlo implementations of the FPI algorithm, the present HMC method is shown to be significantly more efficient for quantum Lennard-Jones solids and suggests that such algorithms may prove useful for efficient simulations of a range of atomic and molecular systems.     

Flexible polyelectrolyte simulations at the Poisson-Boltzmann level: a comparison of the kink-jump and multigrid configurational-bias Monte Carlo methods

We present a new approach for simulating the motions of flexible polyelectrolyte chains based on the continuous kink-jump Monte Carlo technique coupled to a lattice field theory based calculation of the Poisson-Boltzmann (PB) electrostatic free energy "on the fly." This approach is compared to the configurational-bias Monte Carlo technique, in which the chains are grown on a lattice and the PB equation is solved for each configuration with a linear scaling multigrid method to obtain the many-body free energy. The two approaches are used to calculate end-to-end distances of charged polymer chains in solutions with varying ionic strengths and give similar numerical results. The configurational-bias Monte Carlo/multigrid PB method is found to be more efficient, while the kink-jump Monte Carlo method shows potential utility for simulating nonequilibrium polyelectrolyte dynamics.     

Numerical simulation on scintillator detector response for determining element content in PGNAA system

For selecting gamma ray detector to determining element content using prompt gamma neutron activation analysis technique, the response of BGO and LaBr₃ scintillator detectors was compared with Monte Carlo simulation method. The simulation models under different formation composed of various elements were established by MCNP, and then gamma ray spectrum was processed by least squares method. It is concluded that the element calculation accuracy will be different when scintillator was changed. With higher energy resolution, LaBr₃ scintillator can be used to improve the accuracy of the element content calculation result, and is more suitable for plentiful element formation.