Monte Carlo simulation of bremsstrahlung emission by electrons

The basic components of Monte Carlo simulation of bremsstrahlung emission by electrons are presented. Various theoretical cross-sections that have been used in Monte Carlo codes are described and the emphasis is on the more accurate partial-wave cross-sections for which numerical databases are available. Sampling algorithms for a combination of numerical scaled energy-loss cross-sections and various analytical approximations to the intrinsic angular distribution are presented. Analogue simulation of the energy spectra and angular distribution of X rays from targets irradiated by electron beams is very inefficient and a simple variance-reduction technique, which is easy to implement and has proven to be particularly effective in speeding up these simulations, is described. Results from simulations of X-ray spectra with the general-purpose Monte Carlo code penelope are compared with experimental data for different materials and incident electrons with energies in the 20 keV to 1 GeV energy range.     

Effects of overlying soft tissue on X-ray fluorescence bone lead measurement uncertainty

The effects of overlying soft tissue on the measurement uncertainty of the in vivo ¹⁰⁹Cd K-shell X-ray fluorescence (XRF) technique were investigated, as applied to the tibia bone site. Experimental measurements were performed on a set of nine leg phantoms of different soft tissue thickness, intended to model the lower leg at mid-tibia. A standard bone phantom made from plaster-of-Paris and having a nominal lead concentration of 25.6 μg Pb per gram was used in all trials. Monte Carlo simulations of the experimental set-up were also performed. Results indicate a strong relation between measurement uncertainty and overlying tissue thickness (OTT) for the XRF bone lead method. In increasing the OTT from 3.2 to 14.6 mm, an increase in average measurement uncertainty by a factor of 2.40 was observed experimentally. Monte Carlo simulations indicated an increase in minimum detectable limit (MDL) by a factor of 2.46 over the same interval. Experimental and Monte Carlo results were generally in strong agreement. For subject screening purposes, direct measurement of soft tissue overlying the tibia is recommended whenever practical.     

Performance of equations of state for additive hard-disk fluid mixtures for extreme diameter ratios

Monte Carlo computer simulations have been performed for additive hard-disk fluid mixtures with diameter ratios R = 5 and 10. These data are used to analyze the performance of several theoretically based equations of state proposed in the literature for that kind of mixtures.     

Depth dose dependence of the mouse bone using kilovoltage photon beams: A Monte Carlo study for small-animal irradiation

This study investigated the dose enhancement due to the presence of mouse bone irradiated by the kilovoltage (kV) photon beams. Dosimetry of the bone associated with soft and lung tissue was determined by Monte Carlo simulations using the EGSnrc-based code in millimeter scale. Two inhomogeneous phantoms with 2 mm of bone layer sandwiched by: (1) water and lung (bone–lung phantom); and (2) water (bone–water phantom), were used. Relative depth doses along the central beam axes in the phantoms and dose enhancement ratios (bone dose in the above inhomogeneous phantoms to the dose at the same point in the water phantom) were determined using the 100 and 225 kVp photon beams. For the 100 kVp photon beams, the depth dose gradient in the bone was significantly larger compared to that in a water phantom without the bone. This is due to the beam hardening effect that some low-energy photons were filtered out in the deeper depth, resulting in less photoelectric interactions and hence energy depositions in the bone. Moreover, dose differences between the top and downstream (bottom) bone edges at depths of 1–5 mm were 168–192% and 149–166% for the bone–lung and bone–water phantom, respectively. These differences were larger than 21–27% (bone–lung) and 12–23% (bone–water) for the 225 kVp photon beams. The maximum dose enhancement ratio in the bone for the bone–lung and bone–water phantoms in various depths was about 5.7 using the 100 kVp photon beams. This ratio was larger than two times of that (2.4) for the 225 kVp photon beams. It is concluded that, apart from the basic beam characteristics such as attenuation and penumbra, which are related to the photon beam energy in the mouse irradiation, the bone dose is another important factor to consider when selecting the beam energy in the small-animal treatment planning, provided that the bone dose enhancement is a concern in the preclinical model.     

Simulation of the (vapor + liquid) equilibria of binary mixtures of benzene,cyclohexane, and hydrogen

Molecular simulations of the (vapor + liquid) equilibria (VLE) for benzene, cyclohexane, and (benzene + hydrogen) and (cyclohexane + hydrogen) were carried out using the Gibbs-ensemble Monte Carlo method with configurational bias. The Buckingham exponential six (exp-6) potential was used for the site–site interactions with no binary interaction parameters; benzene and cyclohexane were described with six interaction sites, and hydrogen with a single site. Simulation results, density, pressure, and vaporization enthalpy for benzene and cyclohexane were in reasonable agreement with experimental data, but critical pressures obtained from extrapolation of the VLE results did not match the experimental values. For (benzene + hydrogen) and (cyclohexane + hydrogen) mixtures mole fractions from simulation were compared with experimental data, the results for liquid phase were in closer agreement with experiment than the results for vapor phase. For the mixtures, results from the PSRK equation of state (PSRK-EOS) predicted the mole fractions for both phases, also vapor densities from molecular simulation were in close agreement with PSRK-EOS. Additionally, the Henry’s law constant (K_H) for hydrogen was calculated in separate simulations using test particle insertions, and qualitative agreement with values from experimental VLE data was obtained. For the (benzene + hydrogen) system K_H results from PSRK-EOS were closer to experiment than the results from simulation, but, for the (cyclohexane + hydrogen) system results from both methods had similar deviations from experiment. The results for pure substance and mixtures indicate that the combination of the three molecular models used for benzene, cyclohexane, and hydrogen is valid for the simulation of the VLE of their mixtures.     

Performance of higher order Monte Carlo wave packet methods for surface science problems: A test for photoinduced desorption

Aiming to treat multidimensional quantum dissipative dynamics of adsorbates at surfaces, we consider application of several variants of the Monte Carlo wave packet method to an exemplary problem, the desorption induced by electronic transitions (DIET) of NO from a Pt(1 1 1) surface with a two-state two-dimensional model. We investigate the convergence of stochastic unravelling schemes of different order for ‘rare’ observables characteristic for this test system.     

The energy spectrum of 662 keV photons in a water equivalent phantom

Investigation is made on the energy spectrum of photons originating from interactions of 662 keV primary gamma-ray photons emitted by a point source positioned at the centre of a water equivalent solid phantom of dimensions 19 cm×19 cm×24 cm. Peaks resulting from total energy loss (photopeak) and multiple and back scattering have been observed using a 51 mm×51 mm NaI(Tl) detector; good agreement being found between the measured and simulated response functions. The energy spectrum of the gamma photons obtained through the Monte Carlo simulation reveals local maxima at about 100 keV and 210 keV, being also observed in the experimental response function. Such spectra can be used as a method of testing the water equivalence of solid phantom media before their use for dosimetry measurements.     

Sensitivity and stability of the Fricke–gelatin–xylenol orange gel dosimeter

Spectrophotometric measurements of the Fricke–gelatin–xylenol orange (FGX) gel dosimeter demonstrated reproducible linear dose response up to 25 Gy. However, oxidation processes continue post-irradiation, affecting the response of this dosimetry system. Additional oxygenation during preparation increases the sensitivity of the gel but does not improve the auto-oxidation stability of the dosimeter post-irradiation. A suitably stable gel composition that is recommended for radiotherapy dosimetry measurements contains 0.5 mM ferrous ammonium sulphate, 50 mM sulphuric acid, 0.15 mM xylenol orange and 3.0% by weight gelatin.     

Monte Carlo simulation of density dependence of molecular motion and radical decay in solid polymers

It was found experimentally that after increasing pressure, the decay of free-radicals in solid polymers is slowed down (Szöcs F, Rostašová O, Tiňo J, Plac̆ek J, European Polym J, 1974;10:725). Since the mechanism for decay is associated with molecular mobility, a Monte Carlo method has been used for studying the effect of the polymer density on molecular mobility and free-radical decay in a model system with the parameters close to those of polyethylene. Increased pressure is correlated with higher density of the polymer system. Rotational motions were found to be considerably limited at increased density (ρ=0.85 g cm⁻³ versus 0.81 g cm⁻³). Consequently, free-radical decay is slowed down at the higher density in accord with the experimental results.     

Single and double K-shell ionization cross sections of silicon

A four-body classical trajectory Monte Carlo (CTMC) method is applied in the study of single and double ionization cross-sections of the silicon K-shell. The calculations are based on the independent particle model. As projectiles, we consider protons with energies between 0.25 and 4.5 MeV. Our CTMC results are compared with the existing theoretical and experimental data.     

Electrically rechargeable zinc-oxygen flow battery with high power density

The development of a powerful, cyclically stable and electrically rechargeable zinc-oxygen battery with a three-electrode configuration is reported. A copper foam was used as stable substrate for zinc deposition in flowing potassium hydroxide electrolyte, while oxygen reduction and evolution were accomplished by a commercial silver electrode and a nickel foam, respectively. The cell could be charged and discharged with up to 600 mA cm^− 2, delivered a peak power density of 270 mW cm^− 2, and performed for more than 600 cycles, although short circuits by dendrite formation could not yet be completely avoided. At a current density of 50 mA cm^− 2 and a temperature of 30 °C, a promising energy efficiency of 54% was achieved.     

Optimization of process parameters for the inactivation of Lactobacillus sporogenes in tomato paste with ultrasound and 60Co-γ irradiation using response surface methodology

The processing parameters for ultrasound and ⁶⁰Co-γ irradiation were optimized for their ability to inactivate Lactobacillus sporogenes in tomato paste using a systematic experimental design based on response surface methodology. Ultrasonic power, ultrasonic processing time and irradiation dose were explored and a central composite rotation design was adopted as the experimental plan, and a least-squares regression model was obtained. The significant influential factors for the inactivation rate of L. sporogenes were obtained from the quadratic model and the t-test analyses for each process parameter. Confirmation of the experimental results indicated that the proposed model was reasonably accurate and could be used to describe the efficacy of the treatments for inactivating L. sporogenes within the limits of the factors studied. The optimized processing parameters were found to be an ultrasonic power of 120 W with a processing time of 25 min and an irradiation dose of 6.5 kGy. These were measured under the constraints of parameter limitation, based on the Monte Carlo searching method and the quadratic model of the response surface methodology, including the a/b value of the Hunter color scale of tomato paste. Nevertheless, the ultrasound treatment prior to irradiation for the inactivation of L. sporogenes in tomato paste was unsuitable for reducing the irradiation dose.     

Experimental,Monte Carlo and molecular dynamics simulations to investigate corrosion inhibition of mild steel in hydrochloric acid solutions

The efficiency of three furan derivatives, namely 2-(p-toluidinylmethyl)-5-methyl furan (Inh. A), 2-(p-toluidinylmethyl)-5-nitro furan (Inh. B) and 2-(p-toluidinylmethyl)-5-bromo furan (Inh. C), as possible corrosion inhibitors for mild steel in 1.0 M HCl, has been determined by weight loss and electrochemical measurements. These compounds inhibit corrosion even at very low concentrations, and 2-(p-toluidinylmethyl)-5-methyl furan (Inh. A) is the best inhibitor. Polarization curves indicate that all compounds are mixed-type inhibitors, affecting both cathodic and anodic corrosion currents. Adsorption of furan derivatives on the mild steel surface follows the Langmuir adsorption isotherm, and the calculated Gibbs free energy values confirm the chemical nature of the adsorption. Monte Carlo simulations technique incorporating molecular mechanics and molecular dynamics can be used to simulate the adsorption of furan derivatives on mild steel surface in 1.0 M HCl.     

Analysis of pesticide residues by fast gas chromatography in combination with negative chemical ionization mass spectrometry

A combination of fast GC with narrow-bore column and bench top quadrupole mass spectrometer (MS) detector in negative chemical ionization (NCI) mode (with methane as reagent gas) is set up and utilized for the ultratrace analysis of 25 selected pesticides. The observed pesticides, belonging to the endocrine disrupting chemicals (EDCs), were from different chemical classes. A comparative study with electron impact (EI) ionization was also carried out (both techniques in selected ion monitoring (SIM) mode). The programmed temperature vaporizer (PTV) injector in solvent vent mode and narrow-bore column (15 m × 0.15 mm I.D. × 0.15 μm film of 5% diphenyl 95% dimethylsiloxane stationary phase) were used for effective and fast separation. Heptachlor (HPT) as internal standard (I.S.) was applied for the comparison of results obtained from absolute and normalized peak areas. Non-fatty food matrices were investigated. Fruit (apple – matrix-matched standards; orange, strawberry, plum – real samples) and vegetable (lettuce – real sample) extracts were prepared by a quick and effective QuEChERS sample preparation technique. Very good results were obtained for the characterization of fast GC–NCI-MS method analysing EDCs pesticides. Analyte response was linear from 0.01 to 150 μg kg^?1 with the R² values in the range from 0.9936 to 1.0000 (calculated from absolute peak areas) and from 0.9956 to 1.0000 (calculated from peak areas normalized to HPT). Instrument limits of detection (LODs) and quantification (LOQs) were found at pg mL^?1 level and for the majority of analytes were up to three orders of magnitude lower for NCI compared to EI mode. In both ionization modes, repeatability of measurements expressed as relative standard deviation (RSDs) was less than 10% which is in very good agreement with the criterion of European Union.     

Electron emission from amorphous solid water after proton impact: Benchmarking PTra and Geant4 track structure Monte Carlo simulations

Track structure Monte Carlo simulations of ionising radiation in water are often used to estimate radiation damage to DNA. For this purpose, an accurate simulation of the transport of densely ionising low-energy secondary electrons is particularly important, but is impaired by a high uncertainty of the required physical interaction cross section data of liquid water.A possible tool for the verification of the secondary electron transport in a track structure simulation has been suggested by Toburen et al. (2010), who have measured the angle-dependent energy spectra of electrons, emitted from a thin layer of amorphous solid water (ASW) upon a passage of 6 MeV protons.In this work, simulations were performed for the setup of their experiment, using the PTB Track structure code (PTra) and Geant4-DNA. To enable electron transport below the ionisation threshold, additional excitation and dissociative attachment anion states were included in PTra and activated in Geant4. Additionally, a surface potential was considered in both simulations, such that the escape probability for an electron is dependent on its energy and impact angle at the ASW/vacuum interface.For vanishing surface potential, the simulated spectra are in good agreement with the measured spectra for energies above 50 eV. Below, the simulations overestimate the yield of electrons by a factor up to 4 (PTra) or 7 (Geant4-DNA), which is still a better agreement than obtained in previous simulations of this experimental situation. The agreement of the simulations with experimental data was significantly improved by using a step-like increase of the potential energy at the ASW surface.     

Characterization of a power bipolar transistor as high-dose dosimeter for 1.9–2.2 MeV electron beams

Results of the characterization studies on a power bipolar transistor investigated as a possible radiation dosimeter under laboratory condition using electron beams of energies from 2.2 to 8.6 MeV and gamma rays from a ⁶⁰Co source and tested in industrial irradiation plants having high-activity ⁶⁰Co γ-source and high-energy, high-power electron beam have previously been reported. The present paper describes recent studies performed on this type of bipolar transistor irradiated with 1.9 and 2.2 MeV electron beams in the dose range 5–50 kGy. Dose response, post-irradiation heat treatment and stability, effects of temperature during irradiation in the range from –104 to +22 °C, dependence on temperature during reading in the range 20–50 °C, and the difference in response of the transistors irradiated from the plastic side and the copper side are reported. DLTS measurements performed on the irradiated devices to identify the recombination centres introduced by radiation and their dependence on dose and energy of the electron beam are also reported.     

Monte Carlo bicanonical ensemble simulation for sodium cation hydration free energy in liquid water

A series of bicanonical ensemble Monte Carlo (BC MC) simulations has been performed to calculate Na⁺ hydration Gibbs energy in aqueous solution. The hydration Gibbs energy of Na⁺ ion in aqueous solution is the difference between formation free energies of Na⁺ (H₂O)_n and (H₂O)_n clusters at n → α. The convergence of the hydration free energy to bulk water value is fast, and the results at n = 60 turned out to be in good agreement with experimental ones and those calculated using free energy perturbation method [1]. The ion–water interaction has been described by Aqvist's pair potential [1] and SPC model [2] has been used for water–water interactions. The behaviour of the absolute Gibbs energy, the entropy, the internal energy of the clusters and the development of hydration shells’ structure with the increase of the number of water molecules are discussed.     

Conformational statistics of polymer chains in the interphase of semi-crystalline polymers

The microscopic structure of a semi-crystalline polymer interphase has been investigated by off-lattice Monte Carlo techniques for polyethylene-like flexible chains. In this approach, the conformational space consisting of chain populations of loops, bridges and tails is explored by robust cutting and splicing moves in real space. The simulations capture the most probable equilibrium distributions. The populations of loops and tails follow a truncated exponential distribution and the population of bridges shows a maximum as a function of chain length. For simulations of flexible chains, 40–45% of the chains form adjacent entry folds. The effect of molecular weight has been investigated. The bridge population is found to increase from 5 to 10%, for the interphase thicknesses studied, as the molecular weight of material simulated increases from ∼8000 gm/gmol to ∼30 000 gm/gmol. A Gaussian model for the interphase has been developed and compared with simulations of non-interacting phantom chains. The distributions match well at long chain lengths and deviate at short lengths.     

Isopiestic studies on the quinary system (water + methanol + ethanol + sodium bromide + ammonium bromide) at the temperature 298.15 K: comparison with the ideal-like solution model

Isopiestic measurements have been carried out for the quinary system (water + methanol + ethanol + sodium bromide + ammonium bromide) with a mass ratio of water:methanol:ethanol=18:1:1 or 8:1:1 at the temperature 298.15 K. The results fit the ideal-like solution model within experimental errors.