Verification of intensity modulated stereotactic radiotherapy using Monte Carlo calculations and EPID dosimetry

The purpose of this work was to develop a comprehensive IMSRT QA procedure that examined, using EPID dosimetry and Monte Carlo (MC) calculations, each step in the treatment planning and delivery process. These steps included verification of the field shaping, treatment planning system (RTPS) dose calculations, and patient dose delivery. Verification of each step in the treatment process is assumed to result in correct dose delivery to the patient. ^ The accelerator MC model was verified against commissioning data for field sizes from 0.8 × 0.8 cm 2 to 10 × 10 cm 2. Depth doses were within 2% local percent difference (LPD) in low gradient regions and 1 mm distance to agreement (DTA) in high gradient regions. Lateral profiles were within 2% LPD in low gradient regions and 1 mm DTA in high gradient regions. Calculated output factors were within 1% of measurement for field sizes ≥1 × 1 cm2. ^ The measured and calculated pretreatment EPID dose patterns were compared using criteria of 5% LPD, 1 mm DTA, or 2% of central axis pixel value with ≥95% of compared points required to pass for successful verification. Pretreatment field verification resulted in 97% percent of the points passing. ^ The RTPS and Monte Carlo phantom dose calculations were compared using 5% LPD, 2 mm DTA, or 2% of the maximum dose with ≥95% of compared points required passing for successful verification. RTPS calculation verification resulted in 97% percent of the points passing. ^ The measured and calculated EPID exit dose patterns were compared using criteria of 5% LPD, 1 mm DTA, or 2% of central axis pixel value with ≥95% of compared points required to pass for successful verification. Exit dose verification resulted in 97% percent of the points passing. ^ Each of the processes above verified an individual step in the treatment planning and delivery process. The combination of these verification steps ensures accurate treatment delivery to the patient. This work shows that Monte Carlo calculations and EPID dosimetry can be used to quantitatively verify IMSRT treatments resulting in improved patient care and, potentially, improved clinical outcome. ^

Monte Carlo and analytical dose calculations for ocular proton therapy

Uveal melanoma is a rare but life-threatening form of ocular cancer. Contemporary treatment techniques include proton therapy, which enables conservation of the eye and its useful vision. Dose to the proximal structures is widely believed to play a role in treatment side effects, therefore, reliable dose estimates are required for properly evaluating the therapeutic value and complication risk of treatment plans. Unfortunately, current simplistic dose calculation algorithms can result in errors of up to 30% in the proximal region. In addition, they lack predictive methods for absolute dose per monitor unit (D/MU) values. ^ To facilitate more accurate dose predictions, a Monte Carlo model of an ocular proton nozzle was created and benchmarked against measured dose profiles to within ±3% or ±0.5 mm and D/MU values to within ±3%. The benchmarked Monte Carlo model was used to develop and validate a new broad beam dose algorithm that included the influence of edgescattered protons on the cross-field intensity profile, the effect of energy straggling in the distal portion of poly-energetic beams, and the proton fluence loss as a function of residual range. Generally, the analytical algorithm predicted relative dose distributions that were within ±3% or ±0.5 mm and absolute D/MU values that were within ±3% of Monte Carlo calculations. Slightly larger dose differences were observed at depths less than 7 mm, an effect attributed to the dose contributions of edge-scattered protons. Additional comparisons of Monte Carlo and broad beam dose predictions were made in a detailed eye model developed in this work, with generally similar findings. ^ Monte Carlo was shown to be an excellent predictor of the measured dose profiles and D/MU values and a valuable tool for developing and validating a broad beam dose algorithm for ocular proton therapy. The more detailed physics modeling by the Monte Carlo and broad beam dose algorithms represent an improvement in the accuracy of relative dose predictions over current techniques, and they provide absolute dose predictions. It is anticipated these improvements can be used to develop treatment strategies that reduce the incidence or severity of treatment complications by sparing normal tissue. ^

Object Kinetic Monte Carlo calculations of irradiated Fe-Cr dilute alloys: The effect of the interaction radius between substitutional Cr and self-interstitial Fe

ObjectKineticMonteCarlo models allow for the study of the evolution of the damage created by irradiation to time scales that are comparable to those achieved experimentally. Therefore, the essential ObjectKineticMonteCarlo parameters can be validated through comparison with experiments. However, this validation is not trivial since a large number of parameters is necessary, including migration energies of point defects and their clusters, binding energies of point defects in clusters, as well as the interactionradii. This is particularly cumbersome when describing an alloy, such as the Fe–Cr system, which is of interest for fusion energy applications. In this work we describe an ObjectKineticMonteCarlo model for Fe–Cr alloys in the dilute limit. The parameters used in the model come either from density functional theory calculations or from empirical interatomic potentials. This model is used to reproduce isochronal resistivity recovery experiments of electron irradiateddiluteFe–Cr alloys performed by Abe and Kuramoto. The comparison between the calculated results and the experiments reveal that an important parameter is the capture radius between substitutionalCr and self-interstitialFe atoms. A parametric study is presented on the effect of the capture radius on the simulated recovery curves.

Projector Model for Efficient List-Mode Reconstruction in PET Scanners with Parallel Planar Detectors

We have developed a new projector model specifically tailored for fast list-mode tomographic reconstructions in Positron emission tomography (PET) scanners with parallel planar detectors. The model provides an accurate estimation of the probability distribution of coincidence events defined by pairs of scintillating crystals. This distribution is parameterized with 2D elliptical Gaussian functions defined in planes perpendicular to the main axis of the tube of response (TOR). The parameters of these Gaussian functions have been obtained by fitting Monte Carlo simulations that include positron range, acolinearity of gamma rays, as well as detector attenuation and scatter effects. The proposed model has been applied efficiently to list-mode reconstruction algorithms. Evaluation with Monte Carlo simulations over a rotating high resolution PET scanner indicates that this model allows to obtain better recovery to noise ratio in OSEM (ordered-subsets, expectation-maximization) reconstruction, if compared to list-mode reconstruction with symmetric circular Gaussian TOR model, and histogram-based OSEM with precalculated system matrix using Monte Carlo simulated models and symmetries.

Monte Carlo simulation of circular grain growth

Monte Carlo simulations have been carried out to study the effect of temperature on the growth kinetics of a circular grain. This work demonstrates the importance of roughening fluctuations on the growth dynamics. Since the effect of thermal fluctuations is stronger in d =2 than in d =3, as predicted by d =3 theories of domain kinetics, the circular domain shrinks linearly with time as A (t)=A(0)-αt, where A (0) and A(t) are the initial and instantaneous areas, respectively. However, in contrast to d =3, the slope α is strongly temperature dependent for T≥0.6TC. An analytical theory which considers the thermal fluctuations agrees with the T dependence of the Monte Carlo data in this regime, and this model show that these fluctuations are responsible for the strong temperature dependence of the growth rate for d =2. Our results are particularly relevant to the problem of domain growth in surface science

MMonCa: A flexible and powerful new Kinetic Monte Carlo simulator

Kinetic Monte Carlo (KMC) is a widely used technique to simulate the evolution of radiation damage inside solids. Despite de fact that this technique was developed several decades ago, there is not an established and easy to access simulating tool for researchers interested in this field, unlike in the case of molecular dynamics or density functional theory calculations. In fact, scientists must develop their own tools or use unmaintained ones in order to perform these types of simulations. To fulfil this need, we have developed MMonCa, the Modular Monte Carlo simulator. MMonCa has been developed using professional C++ programming techniques and has been built on top of an interpreted language to allow having a powerful yet flexible, robust but customizable and easy to access modern simulator. Both non lattice and Lattice KMC modules have been developed. We will present in this conference, for the first time, the MMonCa simulator. Along with other (more detailed) contributions in this meeting, the versatility of MMonCa to study a number of problems in different materials (particularly, Fe and W) subject to a wide range of conditions will be shown. Regarding KMC simulations, we have studied neutron-generated cascade evolution in Fe (as a model material). Starting with a Frenkel pair distribution we have followed the defect evolution up to 450 K. Comparison with previous simulations and experiments shows excellent agreement. Furthermore, we have studied a more complex system (He-irradiated W:C) using a previous parametrization [1]. He-irradiation at 4 K followed by isochronal annealing steps up to 500 K has been simulated with MMonCa. The He energy was 400 eV or 3 keV. In the first case, no damage is associated to the He implantation, whereas in the second one, a significant Frenkel pair concentration (evolving into complex clusters) is associated to the He ions. We have been able to explain He desorption both in the absence and in the presence of Frenkel pairs and we have also applied MMonCa to high He doses and fluxes at elevated temperatures. He migration and trapping dominate the kinetics of He desorption. These processes will be discussed and compared to experimental results. [1] C.S. Becquart et al. J. Nucl. Mater. 403 (2010) 75

A comparative study of Monte Carlo-coupled depletion codes applied to a Sodium Fast Reactor design loaded with minor actinides

inor actinides (MAs) transmutation is a main design objective of advanced nuclear systems such as generation IV Sodium Fast Reactors (SFRs). In advanced fuel cycles, MA contents in final high level waste packages are main contributors to short term heat production as well as to long-term radiotoxicity. Therefore, MA transmutation would have an impact on repository designs and would reduce the environment burden of nuclear energy. In order to predict such consequences Monte Carlo (MC) transport codes are used in reactor design tasks and they are important complements and references for routinely used deterministic computational tools. In this paper two promising Monte Carlo transport-coupled depletion codes, EVOLCODE and SERPENT, are used to examine the impact of MA burning strategies in a SFR core, 3600 MWth. The core concept proposal for MA loading in two configurations is the result of an optimization effort upon a preliminary reference design to reduce the reactivity insertion as a consequence of sodium voiding, one of the main concerns of this technology. The objective of this paper is double. Firstly, efficiencies of the two core configurations for MA transmutation are addressed and evaluated in terms of actinides mass changes and reactivity coefficients. Results are compared with those without MA loading. Secondly, a comparison of the two codes is provided. The discrepancies in the results are quantified and discussed.

Monte Carlo Neutronics and Thermal-hydraulics coupling applied to Fast Reactors

Un escenario habitualmente considerado para el uso sostenible y prolongado de la energía nuclear contempla un parque de reactores rápidos refrigerados por metales líquidos (LMFR) dedicados al reciclado de Pu y la transmutación de actínidos minoritarios (MA). Otra opción es combinar dichos reactores con algunos sistemas subcríticos asistidos por acelerador (ADS), exclusivamente destinados a la eliminación de MA. El diseño y licenciamiento de estos reactores innovadores requiere herramientas computacionales prácticas y precisas, que incorporen el conocimiento obtenido en la investigación experimental de nuevas configuraciones de reactores, materiales y sistemas. A pesar de que se han construido y operado un cierto número de reactores rápidos a nivel mundial, la experiencia operacional es todavía reducida y no todos los transitorios se han podido entender completamente. Por tanto, los análisis de seguridad de nuevos LMFR están basados fundamentalmente en métodos deterministas, al contrario que las aproximaciones modernas para reactores de agua ligera (LWR), que se benefician también de los métodos probabilistas. La aproximación más usada en los estudios de seguridad de LMFR es utilizar una variedad de códigos, desarrollados a base de distintas teorías, en busca de soluciones integrales para los transitorios e incluyendo incertidumbres. En este marco, los nuevos códigos para cálculos de mejor estimación ("best estimate") que no incluyen aproximaciones conservadoras, son de una importancia primordial para analizar estacionarios y transitorios en reactores rápidos. Esta tesis se centra en el desarrollo de un código acoplado para realizar análisis realistas en reactores rápidos críticos aplicando el método de Monte Carlo. Hoy en día, dado el mayor potencial de recursos computacionales, los códigos de transporte neutrónico por Monte Carlo se pueden usar de manera práctica para realizar cálculos detallados de núcleos completos, incluso de elevada heterogeneidad material. Además, los códigos de Monte Carlo se toman normalmente como referencia para los códigos deterministas de difusión en multigrupos en aplicaciones con reactores rápidos, porque usan secciones eficaces punto a punto, un modelo geométrico exacto y tienen en cuenta intrínsecamente la dependencia angular de flujo. En esta tesis se presenta una metodología de acoplamiento entre el conocido código MCNP, que calcula la generación de potencia en el reactor, y el código de termohidráulica de subcanal COBRA-IV, que obtiene las distribuciones de temperatura y densidad en el sistema. COBRA-IV es un código apropiado para aplicaciones en reactores rápidos ya que ha sido validado con resultados experimentales en haces de barras con sodio, incluyendo las correlaciones más apropiadas para metales líquidos. En una primera fase de la tesis, ambos códigos se han acoplado en estado estacionario utilizando un método iterativo con intercambio de archivos externos. El principal problema en el acoplamiento neutrónico y termohidráulico en estacionario con códigos de Monte Carlo es la manipulación de las secciones eficaces para tener en cuenta el ensanchamiento Doppler cuando la temperatura del combustible aumenta. Entre todas las opciones disponibles, en esta tesis se ha escogido la aproximación de pseudo materiales, y se ha comprobado que proporciona resultados aceptables en su aplicación con reactores rápidos. Por otro lado, los cambios geométricos originados por grandes gradientes de temperatura en el núcleo de reactores rápidos resultan importantes para la neutrónica como consecuencia del elevado recorrido libre medio del neutrón en estos sistemas. Por tanto, se ha desarrollado un módulo adicional que simula la geometría del reactor en caliente y permite estimar la reactividad debido a la expansión del núcleo en un transitorio. éste módulo calcula automáticamente la longitud del combustible, el radio de la vaina, la separación de los elementos de combustible y el radio de la placa soporte en función de la temperatura. éste efecto es muy relevante en transitorios sin inserción de bancos de parada. También relacionado con los cambios geométricos, se ha implementado una herramienta que, automatiza el movimiento de las barras de control en busca d la criticidad del reactor, o bien calcula el valor de inserción axial las barras de control. Una segunda fase en la plataforma de cálculo que se ha desarrollado es la simulació dinámica. Puesto que MCNP sólo realiza cálculos estacionarios para sistemas críticos o supercríticos, la solución más directa que se propone sin modificar el código fuente de MCNP es usar la aproximación de factorización de flujo, que resuelve por separado la forma del flujo y la amplitud. En este caso se han estudiado en profundidad dos aproximaciones: adiabática y quasiestática. El método adiabático usa un esquema de acoplamiento que alterna en el tiempo los cálculos neutrónicos y termohidráulicos. MCNP calcula el modo fundamental de la distribución de neutrones y la reactividad al final de cada paso de tiempo, y COBRA-IV calcula las propiedades térmicas en el punto intermedio de los pasos de tiempo. La evolución de la amplitud de flujo se calcula resolviendo las ecuaciones de cinética puntual. Este método calcula la reactividad estática en cada paso de tiempo que, en general, difiere de la reactividad dinámica que se obtendría con la distribución de flujo exacta y dependiente de tiempo. No obstante, para entornos no excesivamente alejados de la criticidad ambas reactividades son similares y el método conduce a resultados prácticos aceptables. Siguiendo esta línea, se ha desarrollado después un método mejorado para intentar tener en cuenta el efecto de la fuente de neutrones retardados en la evolución de la forma del flujo durante el transitorio. El esquema consiste en realizar un cálculo cuasiestacionario por cada paso de tiempo con MCNP. La simulación cuasiestacionaria se basa EN la aproximación de fuente constante de neutrones retardados, y consiste en dar un determinado peso o importancia a cada ciclo computacial del cálculo de criticidad con MCNP para la estimación del flujo final. Ambos métodos se han verificado tomando como referencia los resultados del código de difusión COBAYA3 frente a un ejercicio común y suficientemente significativo. Finalmente, con objeto de demostrar la posibilidad de uso práctico del código, se ha simulado un transitorio en el concepto de reactor crítico en fase de diseño MYRRHA/FASTEF, de 100 MW de potencia térmica y refrigerado por plomo-bismuto. ABSTRACT Long term sustainable nuclear energy scenarios envisage a fleet of Liquid Metal Fast Reactors (LMFR) for the Pu recycling and minor actinides (MAs) transmutation or combined with some accelerator driven systems (ADS) just for MAs elimination. Design and licensing of these innovative reactor concepts require accurate computational tools, implementing the knowledge obtained in experimental research for new reactor configurations, materials and associated systems. Although a number of fast reactor systems have already been built, the operational experience is still reduced, especially for lead reactors, and not all the transients are fully understood. The safety analysis approach for LMFR is therefore based only on deterministic methods, different from modern approach for Light Water Reactors (LWR) which also benefit from probabilistic methods. Usually, the approach adopted in LMFR safety assessments is to employ a variety of codes, somewhat different for the each other, to analyze transients looking for a comprehensive solution and including uncertainties. In this frame, new best estimate simulation codes are of prime importance in order to analyze fast reactors steady state and transients. This thesis is focused on the development of a coupled code system for best estimate analysis in fast critical reactor. Currently due to the increase in the computational resources, Monte Carlo methods for neutrons transport can be used for detailed full core calculations. Furthermore, Monte Carlo codes are usually taken as reference for deterministic diffusion multigroups codes in fast reactors applications because they employ point-wise cross sections in an exact geometry model and intrinsically account for directional dependence of the ux. The coupling methodology presented here uses MCNP to calculate the power deposition within the reactor. The subchannel code COBRA-IV calculates the temperature and density distribution within the reactor. COBRA-IV is suitable for fast reactors applications because it has been validated against experimental results in sodium rod bundles. The proper correlations for liquid metal applications have been added to the thermal-hydraulics program. Both codes are coupled at steady state using an iterative method and external files exchange. The main issue in the Monte Carlo/thermal-hydraulics steady state coupling is the cross section handling to take into account Doppler broadening when temperature rises. Among every available options, the pseudo materials approach has been chosen in this thesis. This approach obtains reasonable results in fast reactor applications. Furthermore, geometrical changes caused by large temperature gradients in the core, are of major importance in fast reactor due to the large neutron mean free path. An additional module has therefore been included in order to simulate the reactor geometry in hot state or to estimate the reactivity due to core expansion in a transient. The module automatically calculates the fuel length, cladding radius, fuel assembly pitch and diagrid radius with the temperature. This effect will be crucial in some unprotected transients. Also related to geometrical changes, an automatic control rod movement feature has been implemented in order to achieve a just critical reactor or to calculate control rod worth. A step forward in the coupling platform is the dynamic simulation. Since MCNP performs only steady state calculations for critical systems, the more straight forward option without modifying MCNP source code, is to use the flux factorization approach solving separately the flux shape and amplitude. In this thesis two options have been studied to tackle time dependent neutronic simulations using a Monte Carlo code: adiabatic and quasistatic methods. The adiabatic methods uses a staggered time coupling scheme for the time advance of neutronics and the thermal-hydraulics calculations. MCNP computes the fundamental mode of the neutron flux distribution and the reactivity at the end of each time step and COBRA-IV the thermal properties at half of the the time steps. To calculate the flux amplitude evolution a solver of the point kinetics equations is used. This method calculates the static reactivity in each time step that in general is different from the dynamic reactivity calculated with the exact flux distribution. Nevertheless, for close to critical situations, both reactivities are similar and the method leads to acceptable practical results. In this line, an improved method as an attempt to take into account the effect of delayed neutron source in the transient flux shape evolutions is developed. The scheme performs a quasistationary calculation per time step with MCNP. This quasistationary simulations is based con the constant delayed source approach, taking into account the importance of each criticality cycle in the final flux estimation. Both adiabatic and quasistatic methods have been verified against the diffusion code COBAYA3, using a theoretical kinetic exercise. Finally, a transient in a critical 100 MWth lead-bismuth-eutectic reactor concept is analyzed using the adiabatic method as an application example in a real system.

Análisis y diseño de multiplicadores y mezcladores mediante el método de Monte Carlo en la banda de THz = Analysis and design of multipliers and mixers via Monte Carlo modelling at THz bands

La región del espectro electromagnético comprendida entre 100 GHz y 10 THz alberga una gran variedad de aplicaciones en campos tan dispares como la radioastronomía, espectroscopíamolecular, medicina, seguridad, radar, etc. Los principales inconvenientes en el desarrollo de estas aplicaciones son los altos costes de producción de los sistemas trabajando a estas frecuencias, su costoso mantenimiento, gran volumen y baja fiabilidad. Entre las diferentes tecnologías a frecuencias de THz, la tecnología de los diodos Schottky juega un importante papel debido a su madurez y a la sencillez de estos dispositivos. Además, los diodos Schottky pueden operar tanto a temperatura ambiente como a temperaturas criogénicas, con altas eficiencias cuando se usan como multiplicadores y con moderadas temperaturas de ruido en mezcladores. El principal objetivo de esta tesis doctoral es analizar los fenómenos físicos responsables de las características eléctricas y del ruido en los diodos Schottky, así como analizar y diseñar circuitos multiplicadores y mezcladores en bandas milimétricas y submilimétricas. La primera parte de la tesis presenta un análisis de los fenómenos físicos que limitan el comportamiento de los diodos Schottky de GaAs y GaN y de las características del espectro de ruido de estos dispositivos. Para llevar a cabo este análisis, un modelo del diodo basado en la técnica de Monte Carlo se ha considerado como referencia debido a la elevada precisión y fiabilidad de este modelo. Además, el modelo de Monte Carlo permite calcular directamente el espectro de ruido de los diodos sin necesidad de utilizar ningún modelo analítico o empírico. Se han analizado fenómenos físicos como saturación de la velocidad, inercia de los portadores, dependencia de la movilidad electrónica con la longitud de la epicapa, resonancias del plasma y efectos no locales y no estacionarios. También se ha presentado un completo análisis del espectro de ruido para diodos Schottky de GaAs y GaN operando tanto en condiciones estáticas como variables con el tiempo. Los resultados obtenidos en esta parte de la tesis contribuyen a mejorar la comprensión de la respuesta eléctrica y del ruido de los diodos Schottky en condiciones de altas frecuencias y/o altos campos eléctricos. También, estos resultados han ayudado a determinar las limitaciones de modelos numéricos y analíticos usados en el análisis de la respuesta eléctrica y del ruido electrónico en los diodos Schottky. La segunda parte de la tesis está dedicada al análisis de multiplicadores y mezcladores mediante una herramienta de simulación de circuitos basada en la técnica de balance armónico. Diferentes modelos basados en circuitos equivalentes del dispositivo, en las ecuaciones de arrastre-difusión y en la técnica de Monte Carlo se han considerado en este análisis. El modelo de Monte Carlo acoplado a la técnica de balance armónico se ha usado como referencia para evaluar las limitaciones y el rango de validez de modelos basados en circuitos equivalentes y en las ecuaciones de arrastredifusión para el diseño de circuitos multiplicadores y mezcladores. Una notable característica de esta herramienta de simulación es que permite diseñar circuitos Schottky teniendo en cuenta tanto la respuesta eléctrica como el ruido generado en los dispositivos. Los resultados de las simulaciones presentados en esta parte de la tesis, tanto paramultiplicadores comomezcladores, se han comparado con resultados experimentales publicados en la literatura. El simulador que integra el modelo de Monte Carlo con la técnica de balance armónico permite analizar y diseñar circuitos a frecuencias superiores a 1 THz. ABSTRACT The terahertz region of the electromagnetic spectrum(100 GHz-10 THz) presents a wide range of applications such as radio-astronomy, molecular spectroscopy, medicine, security and radar, among others. The main obstacles for the development of these applications are the high production cost of the systems working at these frequencies, highmaintenance, high volume and low reliability. Among the different THz technologies, Schottky technology plays an important rule due to its maturity and the inherent simplicity of these devices. Besides, Schottky diodes can operate at both room and cryogenic temperatures, with high efficiency in multipliers and moderate noise temperature in mixers. This PhD. thesis is mainly concerned with the analysis of the physical processes responsible for the characteristics of the electrical response and noise of Schottky diodes, as well as the analysis and design of frequency multipliers and mixers at millimeter and submillimeter wavelengths. The first part of the thesis deals with the analysis of the physical phenomena limiting the electrical performance of GaAs and GaN Schottky diodes and their noise performance. To carry out this analysis, a Monte Carlo model of the diode has been used as a reference due to the high accuracy and reliability of this diode model at millimeter and submillimter wavelengths. Besides, the Monte Carlo model provides a direct description of the noise spectra of the devices without the necessity of any additional analytical or empirical model. Physical phenomena like velocity saturation, carrier inertia, dependence of the electron mobility on the epilayer length, plasma resonance and nonlocal effects in time and space have been analysed. Also, a complete analysis of the current noise spectra of GaAs and GaN Schottky diodes operating under static and time varying conditions is presented in this part of the thesis. The obtained results provide a better understanding of the electrical and the noise responses of Schottky diodes under high frequency and/or high electric field conditions. Also these results have helped to determine the limitations of numerical and analytical models used in the analysis of the electrical and the noise responses of these devices. The second part of the thesis is devoted to the analysis of frequency multipliers and mixers by means of an in-house circuit simulation tool based on the harmonic balance technique. Different lumped equivalent circuits, drift-diffusion and Monte Carlo models have been considered in this analysis. The Monte Carlo model coupled to the harmonic balance technique has been used as a reference to evaluate the limitations and range of validity of lumped equivalent circuit and driftdiffusion models for the design of frequency multipliers and mixers. A remarkable feature of this reference simulation tool is that it enables the design of Schottky circuits from both electrical and noise considerations. The simulation results presented in this part of the thesis for both multipliers and mixers have been compared with measured results available in the literature. In addition, the Monte Carlo simulation tool allows the analysis and design of circuits above 1 THz.

Feasibility assessment of the interactive use of a Monte Carlo algorithm in treatment planning for intraoperative electron radiation therapy

This work analysed the feasibility of using a fast, customized Monte Carlo (MC) method to perform accurate computation of dose distributions during pre- and intraplanning of intraoperative electron radiation therapy (IOERT) procedures. The MC method that was implemented, which has been integrated into a specific innovative simulation and planning tool, is able to simulate the fate of thousands of particles per second, and it was the aim of this work to determine the level of interactivity that could be achieved. The planning workflow enabled calibration of the imaging and treatment equipment, as well as manipulation of the surgical frame and insertion of the protection shields around the organs at risk and other beam modifiers. In this way, the multidisciplinary team involved in IOERT has all the tools necessary to perform complex MC dosage simulations adapted to their equipment in an efficient and transparent way. To assess the accuracy and reliability of this MC technique, dose distributions for a monoenergetic source were compared with those obtained using a general-purpose software package used widely in medical physics applications. Once accuracy of the underlying simulator was confirmed, a clinical accelerator was modelled and experimental measurements in water were conducted. A comparison was made with the output from the simulator to identify the conditions under which accurate dose estimations could be obtained in less than 3 min, which is the threshold imposed to allow for interactive use of the tool in treatment planning. Finally, a clinically relevant scenario, namely early-stage breast cancer treatment, was simulated with pre- and intraoperative volumes to verify that it was feasible to use the MC tool intraoperatively and to adjust dose delivery based on the simulation output, without compromising accuracy. The workflow provided a satisfactory model of the treatment head and the imaging system, enabling proper configuration of the treatment planning system and providing good accuracy in the dosage simulation.

Efficient Monte Carlo methods for multi-dimensional learning with classifier chains

Multi-dimensional classification (MDC) is the supervised learning problem where an instance is associated with multiple classes, rather than with a single class, as in traditional classification problems. Since these classes are often strongly correlated, modeling the dependencies between them allows MDC methods to improve their performance – at the expense of an increased computational cost. In this paper we focus on the classifier chains (CC) approach for modeling dependencies, one of the most popular and highest-performing methods for multi-label classification (MLC), a particular case of MDC which involves only binary classes (i.e., labels). The original CC algorithm makes a greedy approximation, and is fast but tends to propagate errors along the chain. Here we present novel Monte Carlo schemes, both for finding a good chain sequence and performing efficient inference. Our algorithms remain tractable for high-dimensional data sets and obtain the best predictive performance across several real data sets.

Reconfigurable computing for Monte Carlo simulations: results and prospects of the Janus project

We describe Janus, a massively parallel FPGA-based computer optimized for the simulation of spin glasses, theoretical models for the behavior of glassy materials. FPGAs (as compared to GPUs or many-core processors) provide a complementary approach to massively parallel computing. In particular, our model problem is formulated in terms of binary variables, and floating-point operations can be (almost) completely avoided. The FPGA architecture allows us to run many independent threads with almost no latencies in memory access, thus updating up to 1024 spins per cycle. We describe Janus in detail and we summarize the physics results obtained in four years of operation of this machine; we discuss two types of physics applications: long simulations on very large systems (which try to mimic and provide understanding about the experimental non equilibrium dynamics), and low-temperature equilibrium simulations using an artificial parallel tempering dynamics. The time scale of our non-equilibrium simulations spans eleven orders of magnitude (from picoseconds to a tenth of a second). On the other hand, our equilibrium simulations are unprecedented both because of the low temperatures reached and for the large systems that we have brought to equilibrium. A finite-time scaling ansatz emerges from the detailed comparison of the two sets of simulations. Janus has made it possible to perform spin glass simulations that would take several decades on more conventional architectures. The paper ends with an assessment of the potential of possible future versions of the Janus architecture, based on state-of-the-art technology.

Estudo dos parâmetros dosimétricos de sementes de Iodo-125 desenvolvidas pelo IPEN-CNEN/SP utilizadas em braquiterapia por simulação computacional pelo método de Monte Carlo

As expectativas da Organização Mundial de Saúde para o ano de 2030 são que o número de mortes por câncer seja de aproximadamente 13,2 milhões, evidenciando a elevada parcela desta doença no problema de saúde mundial. Com relação ao câncer de próstata, de acordo com o Instituto Nacional do Câncer, o número de casos diagnosticados no mundo em 2012 foi de aproximadamente 1,1 milhão, enquanto que no Brasil os dados indicam a incidência de 68 mil novos casos. O tratamento deste tipo de neoplasia pode ser realizado com cirurgia (prostatectomia) ou radioterapia. Dentre a radioterapia, podemos destacar a técnica de braquiterapia, a qual consiste na introdução (implante) de pequenas fontes radioativas (sementes) no interior da próstata, onde será entregue um valor elevado de dose no volume de tratamento e baixa dose nos tecidos ao redor. No Brasil, a classe médica estima uma demanda de aproximadamente 8000 sementes/mês, sendo o custo unitário de cada semente de pelo menos U$ 26,00. A Associação Americana de Físicos na Medicina publicou alguns documentos descrevendo quais parâmetros e análises devem ser realizadas para avaliações da distribuição de dose, como por exemplo, os parâmetros Constante de taxa de dose, Função radial e Função de anisotropia. Estes parâmetros podem ser obtidos através de medidas experimentais da distribuição de dose ou por simulações computacionais. Neste trabalho foram determinados os parâmetros dosimétricos da semente OncoSeed-6711 da empresa Oncura-GEHealthcare e da semente desenvolvida pelo Grupo de Dosimetria de Fontes de Braquiterapia do Centro de Tecnologia das Radiações (CTR IPEN-CNEN/SP) por simulação computacional da distribuição de dose utilizando o código MCNP5, baseado no Método de Monte Carlo. A semente 6711 foi modelada, assim como um sistema dosimétrico constituído por um objeto simulador cúbico de 30x30x30 cm3 preenchido com água. Os valores obtidos da semente 6711 foram comparados com alguns apresentados na literatura, onde o parâmetro Constante de taxa de dose apresentou erro relativo em relação ao valor publicado no TG- 43 de 0,1%, sendo que os outros parâmetros analisados também apresentaram boa concordância com os valores publicados na literatura. Deste modo, pode-se considerar que os parâmetros utilizados nas simulações (espectro, modelagem geométrica e avaliação de resultados) estão compatíveis com outros estudos, sendo estes parâmetros também utilizados nas simulações da semente do IPEN. Considerando as análises de incerteza estatística, os valores obtidos da semente do IPEN são semelhantes aos valores da semente 6711.

Tethered Monte Carlo: computing the effective potential without critical slowing down

We present Tethered Monte Carlo, a simple, general purpose method of computing the effective potential of the order parameter (Helmholtz free energy). This formalism is based on a new statistical ensemble, closely related to the micromagnetic one, but with an extended configuration space (through Creutz-like demons). Canonical averages for arbitrary values of the external magnetic field are computed without additional simulations. The method is put to work in the two-dimensional Ising model, where the existence of exact results enables us to perform high precision checks. A rather peculiar feature of our implementation, which employs a local Metropolis algorithm, is the total absence, within errors, of critical slowing down for magnetic observables. Indeed, high accuracy results are presented for lattices as large as L = 1024.

Tethered Monte Carlo: computing the effective potential without critical slowing down

We present Tethered Monte Carlo, a simple, general purpose method of computing the effective potential of the order parameter (Helmholtz free energy). This formalism is based on a new statistical ensemble, closely related to the micromagnetic one, but with an extended configuration space (through Creutz-like demons). Canonical averages for arbitrary values of the external magnetic field are computed without additional simulations. The method is put to work in the two-dimensional Ising model, where the existence of exact results enables us to perform high precision checks. A rather peculiar feature of our implementation, which employs a local Metropolis algorithm, is the total absence, within errors, of critical slowing down for magnetic observables. Indeed, high accuracy results are presented for lattices as large as L = 1024.