SRIM and FLUKA simulation for target design

ABSTRACT

The increasing demand for radionuclides in nuclear medicine requires optimised production strategies. This study investigates whether any strategy is able to predict radionuclide production yields with simulations using the Monte Carlo code FLUKA. In further studies on the nuclear reaction ⁸⁹Y(p,n)⁸⁹Zr FLUKA results are compared with experimental data. In general, there is good agreement between both. Discrepancies typically can be explained by experimental details and problems.     

Statistical mechanics of hydrogen bond networks

The static and dynamic properties of several hydrogen bond network models, based on thesquare ice model of Lieb [Phys. Rev.162, 162 (1967)] are studied. The two dimensionalsquare water (SW) model and the three-dimensioaalbrick water (BW) model were analyzed by means of Monte Carlo simulations. A simplified vesion of SW (simplified square water, SSW) can be solved exactly. All models yield similar thermodynamic results which can be derived-alternatively-from an independent bond approach due to Angell [J. Chem. Phys.75, 3698 (1971)]. We suggest the existence of a universality class of hydrogen bond networks that can be described by this theory, and which may include the liquid state of water. The mean lifetime of a hydrogen bond exhibits an Arrhenius temperature dependence. Comparison with experimental data on water provides an absolute time scale for the Monte Carlo simulations. The possible use of these models in simulations of protein-solvent systems is discussed.     

Equivalent detector models for the simulation of efficiency response of an HPGe detector with PENELOPE code

ABSTRACT

In this work, some ‘equivalent’ models for the simulation of efficiency response of a High-Purity Germanium (HPGe) detector, installed inside a ‘low background’ bunker in the Engineering Department of the University of Palermo, were developed. The main feature was to attribute the uncertainties of the model to only one of the parameters, the dead layer of the detector, keeping unchanged the other data provided by the manufacturer. With this technique, using the Monte Carlo PENELOPE code in the 2011 version, the efficiency response was evaluated and compared with the previous one performed with MCNP5 code.

The validation of equivalent models is performed by comparing the simulation results with that of experimental spectrometric measurements of calibrated point sources and characterized volumetric sources such as a Marinelli beaker and an air filter reduced to a ‘packet-sample’.

The use of equivalent models makes the evaluation of efficiency curves with a Monte Carlo code easier and faster, and requires only a few experimental values for validation.     

Experimental measurement of radiation dose in a dedicated breast CT system

Radiation dose is an important performance indicator of a dedicated breast CT (DBCT). In this paper, the method of putting thermoluminescent dosimeters (TLD) into a breast shaped PMMA phantom to study the dose distribution in breasts was improved by using smaller TLDs and a new half-ellipsoid PMMA phantom. Then the weighted CT dose index (CTDI_w) was introduced to average glandular assessment in DBCT for the first time and two measurement modes were proposed for different sizes of breasts. The dose deviations caused by using cylindrical phantoms were simulated using the Monte Carlo method and a set of correction factors were calculated. The results of the confirmatory measurement with a cylindrical phantom (11 cm/8 cm) show that CTDI_w gives a relatively conservative overestimate of the average glandular dose comparing to the results of Monte Carlo simulation and TLDs measurement. But with better practicability and stability, the CTDI_w is suitable for dose evaluations in daily clinical practice. Both of the TLDs and CTDI_w measurements demonstrate that the radiation dose of our DBCT system is lower than conventional two-view mammography.     

Effect of Composition on Chain Dimensions of Styrene-Methylmethacrylate Random Copolymers under Theta Condition

Rotational-isomeric-state (RIS)-Metropolis Monte Carlo simulations are performed on poly(styrene-ran-methylmethacrylate) random copolymers to study the intrinsic unperturbed (θ-condition) dimensions. Mean-squared end-to-end distance (?r²?_o ), mean-squared radius of gyration (?s²?_o ), and characteristic ratio (C_n) have been calculated for these copolymers constituted by different overall chemical compositions (styrene fractions 0.29, 0.56, and 0.70). Calculations were carried out with chains of 500 repeating units. With an increase in the styrene content there is an increase in ?r ²? _o, `, and C_n, in agreement with experimental observations. An increase in the fraction of trans conformational states in the backbone torsion angles is found to be responsible for the exhibited chain expansion behavior. The dimensions calculated by the Monte Carlo simulations agree well with experimental values reported in the literature.     

An integral equation and Monte Carlo study of homo- and hetero- nuclear square-well diatomic fluids

Square-well homo-nuclear and hetero-nuclear diatomic fluids are studied using the Ornstein-Zernike equation and the recently proposed RHNC-VM closure. Monte Carlo canonical simulations have been performed to complete recent literature simulation data. The integral equation thermodynamic and structural results are compared with these and literature simulation data at three elongations over a large range of densities and temperatures. The RHNC-VM theory agrees excellently with the simulation thermodynamic and structural results. Its accuracy revealed slight errors in simulation data in work by Lisal and Nezbeda [1999, Molec. Phys., 96, 335]. The data have been re-simulated.     

Alternative Oblique-Incidence Reflectometry for Measuring Tissue Optical Properties

To deduce the optical properties, the absorption coefficient SmU_aand reduced scattering coefficient μ’_s, of turbid medium, Lin et al. (Appl. Opt. 34 (1995) 2362) proposed an oblique incidence reflectometry in which the diffusion approximation was assumed. In this paper we propose an alternative method which does not assume the diffusion approximation but uses a Monte Carlo light propagation model. Two features are extracted from the diffuse reflectance distribution detected on the medium surface, and optical properties are then estimated by looking up the predetermined table generated by Monte Carlo simulations. The validity of the proposed method has been confirmed by computer simulations.     

Computation of partial molar properties using continuous fractional component Monte Carlo

ABSTRACT

An alternative method for calculating partial molar excess enthalpies and partial molar volumes of components in Monte Carlo (MC) simulations is developed. This method combines the original idea of Frenkel, Ciccotti, and co-workers with the recent continuous fractional component Monte Carlo (CFCMC) technique. The method is tested for a system of Lennard–Jones particles at different densities. As an example of a realistic system, partial molar properties of a [NH₃, N₂, H₂] mixture at chemical equilibrium are computed at different pressures ranging from P = 10 to 80 MPa. Results obtained from MC simulations are compared to those obtained from the PC-SAFT Equation of State (EoS) and the Peng–Robinson EoS. Excellent agreement is found between the results obtained from MC simulations and PC-SAFT EoS, and significant differences were found for PR EoS modelling. We find that the reaction is much more exothermic at higher pressures.     

Investigation of nucleation and grain growth in 2-dimensional systems by using generalized Monte Carlo simulations

In this study, nucleation and grain growth was studied by using 2-dimensional generalized Monte Carlo simulations and experiments. As an attempt to improve the JMAK model, we proposed a new differential equation to be able to model nucleation and growth phenomena using nonextensive thermostatistics. One of the reasons that we would like to perform generalized Monte Carlo simulations in studying of nucleation and grain growth phenomena is that the generalized Monte Carlo algorithm was shown to be more effective than the standard Monte Carlo algorithm and also than the standard Molecular Dynamic algorithm in locating the minimum energy configuration. Therefore, for a given temperature, the fact that a configuration of the system with lower energy could be obtained by using the generalized Monte Carlo simulation means that a different textural configuration of grain growth could be also expected. In this respect, it is possible to say that the nonextensive statistics might be an appropriate tool in studying of nucleation and growth phenomena.     

Experimental calculations of number,energy and dose albedos for various materials using 662 keV gamma rays

ABSTRACT

Number, energy and dose albedos are measured at a scattering angle of 180° for a broad beam of 662 keV gamma rays obtained from a radioactive source of ¹³⁷Cs (having strength in µCi; 1 Ci?=?3.7?×?10¹⁰ disintegrations per second). The gamma beam is incident on semi-infinite thick targets of variable atomic numbers. The scattering media is divided into three sets, which are pure elements, alloys and composite materials. Experiments are carried out using a 3^″?×?3^″ NaI(Tl) scintillation detector. To obtain precision in data, the response unfolding of a scintillation detector is used, which converts the observed pulse-height distribution to a true photon spectrum over the energy range of 2.5 to 640 keV. The detector response unfolding results in the true intensity of back-scattered gamma flux by shifting the events resulting from partial absorption of photons to the full energy peak of the spectrum. In the present study, albedo factors are studied as a function of target thickness and their atomic number. The experimentally calculated numbers of back-scattered gamma photon are in good agreement with theoretically generated numbers of multiple back-scattered counts by using a Monte Carlo simulation code. The experimental data on energy and intensity of 662 keV gamma photons are used to evaluate the number, energy and dose albedos for different materials under investigation.     

Permutation blocking path integral Monte Carlo simulations of degenerate electrons at finite temperature

We analyse the simulation of strongly degenerate electrons at finite temperature using the recently introduced permutation blocking path integral Monte Carlo (PB‐PIMC) method [T. Dornheim et al., New J. Phys. 17 , 073017 (2015)]. As a representative example, we consider electrons in a harmonic confinement and carry out simulations for up to P = 2000 so‐called imaginary‐time propagators – an important convergence parameter within the PIMC formalism. This allows us to study the P‐dependence of different observables of the configuration space in the Monte Carlo simulations and of the fermion sign problem. We find a surprisingly persisting effect of the permutation blocking for large P, which is explained by comparing different length scales. Finally, we touch upon the uniform electron gas in the warm dense matter regime.     

Ab initio and Monte Carlo studies of phase transitions and magnetic properties of YCrO3: Heisenberg model

By using the density functional theory (DFT) and Monte Carlo simulations (MCS) with the Heisenberg model, we have studied magnetic properties of the bulk perovskite YCrO₃. The exchange couplings of the Heisenberg model and the magnetic anisotropy are investigated. The 110 direction in the crystalline structure of the compound has shown the minimum energy, it is the easy magnetic direction. Using Monte Carlo simulations, the magnetizations behavior, the effects of system parameters and the critical exponents of the compound YCrO₃ are implemented. It is shown that the bulk perovskite YCrO₃ belongs to the 3D Heisenberg universality class.     

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 simulation of liquid neopentane

Monte Carlo simulations are reported for liquid neopentane at 25°C and 0·592 g cm^-3 using three different potential models. These results are compared with X-ray diffraction data and simulations for other tetrahedral molecules.     

Reptational dynamics of a polymer chain is stable against kinematic disorder

We study the diffusive motion of a (non-selfinteracting) chain through a quenched random environment, constructed such that it influences only the local dynamics but not the equilibrium configuration of the chain. Our Monte Carlo results show that this type of disorder, which we call kinematic, does not ruin reptation. This is in sharp contrast to disorder including also entropic traps and it supports the view that reptation prevails in melts, where in contrast to a gel entropic trapping is absent. Our data show the characteristic features of reptation, irrespective of the dilution or randomness of the kinematic obstacles. Our Monte Carlo results are in quantitative agreement with our recent detailed analytical evaluation of the reptation model (J. Stat. Phys. 90, 1325 (1998)). The analysis suggests that we effectively see reptation of a “blob”-chain, where the size of the blob rapidly increases with decreasing obstacle concentration. Received 30 November 1998 and Received in final form 18 December 1998     

Distributions of the implanted impurity and energy release in high-energy ion implantation

A new model for high-energy ion implantation is proposed, based on the use of the Fokker-Planck equation. An efficient algorithm of the adaptive type is devised for the numerical solution of the problem. A simulation of the implantation of boron in silicon is carried out for energies ranging from 10 to 100 MeV. Good agreement is obtained with the experimental data and the results of Monte Carlo simulations. Zh. Tekh. Fiz. 67, 61–67 (January 1997)     

Comparison of density-functional approaches and Monte Carlo simulations for free planar films of liquid

Density functionals proposed in the literature for describing the behaviour of liquid helium at T =0 K are examined. In so doing, several properties of the ground states of free films of superfluid ⁴ He are calculated by using zero- and finite-range density functional theories and these results are compared to that computed with Monte Carlo simulations. We mainly focus the attention on the energy per particle of the slabs, the surface tension and the width of the liquid-vacuum interfaces, all as a function of the inverse of coverage. The largest differences are found in the case of the surface widths. Received 26 July 1999     

Pulse broadening and two-frequency mutual coherence function of the scattered wave from rough surfaces

Abstract

Analytical expressions for the two-frequency mutual coherence function and angular correlation function of the scattered wave from rough surfaces based on the Kirchhoff approximation are presented. The coherence bandwidth depends on the illumination area as well as on the incident and scattered angles and the surface characteristics. Scattered pulse shapes are calculated as the Fourier transform of the two-frequency mutual coherence function. Calculations based on analytical solutions are compared with millimetre wave experimental data and Monte Carlo simulations showing good agreement.     

Diffusion within a near-critical nanopore fluid

Results are presented for grand canonical Monte Carlo (GCMC) and both equilibrium and non-equilibrium molecular dynamics simulations (EMD and NEMD) conducted over a range of densities and temperatures that span the two-phase coexistence and supercritical regions for a pure fluid adsorbed within a model crystalline nanopore. The GCMC simulations provided the low temperature coexistence points for the open pore fluid and were used to locate the capillary critical temperature for the system. The equilibrium configurational states obtained from these simulations were then used as input data for the EMD simulations in which the self-diffusion coefficients were computed using the Einstein equation. NEMD colour diffusion simulations were also conducted to validate the use of a system averaged Einstein analysis for this inhomogeneous fluid. In all cases excellent agreement was observed between the equilibrium (linear response theory) predictions for the diffusivities and non-equilibrium colour diffusivities. The simulation results are also compared with a recently published quasi-hydrodynamic theory of Pozhar and Gubbins (Pozhar, L. A., and Gubbins, K. E., 1993, J. Chem. Phys., 99, 8970; 1997, Phys. Rev. E, 56, 5367.). The model fluid and the nature of the fluid wall interactions employed conform to the decomposition of the particle–particle interaction potential explicitly used by Pozhar and Gubbins. The local self-diffusivity was calculated from the local fluid–fluid and fluid wall hard core collision frequencies. While this theory provides reasonable results at moderate pore fluid densities, poor agreement is observed in the low density limit.