Capillary electrophoresis contributions to the hydromorphone metabolism in man

CE-ESI multistage IT-MS (CE-MS(n), n < or = 4) and computer simulation of fragmentation are demonstrated to be effective tools to detect and identify phase I and phase II metabolites of hydromorphone (HMOR) in human urine. Using the same CE conditions as previously developed for the analysis of urinary oxycodone and its metabolites, HMOR and its phase I metabolites produced by N-demethylation, 6-keto-reduction and N-oxidation and phase II conjugates of HMOR and its metabolites formed with glucuronic acid, glucose, and sulfuric acid could be detected in urine samples of a patient that were collected during a pharmacotherapy episode with daily ingestion of 48 mg of HMOR chloride. The CE-MS(n) data obtained with the HMOR standard, synthesized hydromorphol and hydromorphone-N-oxide, and CYP3A4 in vitro produced norhydromorphone were employed to identify the metabolites. This approach led to the identification of previously unknown HMOR metabolites, including HMOR-3O-glucide and various N-oxides, structures for which no standard compounds or mass spectra library data were available. Furthermore, the separation of alpha- and beta-hydromorphol, the stereoisomers of 6-keto-reduced HMOR, was achieved by CE in the presence of the single isomer heptakis(2,3-diacetyl-6-sulfato)-beta-CD. The obtained data indicate that the urinary excretion of alpha-hydromorphol is larger than that of beta-hydromorphol.

POOR PERFORMANCE OF BOOTSTRAP CONFIDENCE INTERVALS FOR THE LOCATION OF A QUANTITATIVE TRAIT LOUCS

The aim of many genetic studies is to locate the genomic regions (called quantitative trait loci, QTLs) that contribute to variation in a quantitative trait (such as body weight). Confidence intervals for the locations of QTLs are particularly important for the design of further experiments to identify the gene or genes responsible for the effect. Likelihood support intervals are the most widely used method to obtain confidence intervals for QTL location, but the non-parametric bootstrap has also been recommended. Through extensive computer simulation, we show that bootstrap confidence intervals are poorly behaved and so should not be used in this context. The profile likelihood (or LOD curve) for QTL location has a tendency to peak at genetic markers, and so the distribution of the maximum likelihood estimate (MLE) of QTL location has the unusual feature of point masses at genetic markers; this contributes to the poor behavior of the bootstrap. Likelihood support intervals and approximate Bayes credible intervals, on the other hand, are shown to behave appropriately.

Optimized temperature and deadspace correction improve analysis of multiple breath washout measurements by ultrasonic flowmeter in infants

BACKGROUND: Assessment of lung volume (FRC) and ventilation inhomogeneities with ultrasonic flowmeter and multiple breath washout (MBW) has been used to provide important information about lung disease in infants. Sub-optimal adjustment of the mainstream molar mass (MM) signal for temperature and external deadspace may lead to analysis errors in infants with critically small tidal volume changes during breathing. METHODS: We measured expiratory temperature in human infants at 5 weeks of age and examined the influence of temperature and deadspace changes on FRC results with computer simulation modeling. A new analysis method with optimized temperature and deadspace settings was then derived, tested for robustness to analysis errors and compared with the previously used analysis methods. RESULTS: Temperature in the facemask was higher and variations of deadspace volumes larger than previously assumed. Both showed considerable impact upon FRC and LCI results with high variability when obtained with the previously used analysis model. Using the measured temperature we optimized model parameters and tested a newly derived analysis method, which was found to be more robust to variations in deadspace. Comparison between both analysis methods showed systematic differences and a wide scatter. CONCLUSION: Corrected deadspace and more realistic temperature assumptions improved the stability of the analysis of MM measurements obtained by ultrasonic flowmeter in infants. This new analysis method using the only currently available commercial ultrasonic flowmeter in infants may help to improve stability of the analysis and further facilitate assessment of lung volume and ventilation inhomogeneities in infants.

Hip damage occurs at the zone of femoroacetabular impingement

Although current concepts of anterior femoroacetabular impingement predict damage in the labrum and the cartilage, the actual joint damage has not been verified by computer simulation. We retrospectively compared the intraoperative locations of labral and cartilage damage of 40 hips during surgical dislocation for cam or pincer type femoroacetabular impingement (Group I) with the locations of femoroacetabular impingement in 15 additional hips using computer simulation (Group II). We found no difference between the mean locations of the chondrolabral damage of Group I and the computed impingement zone of Group II. The standard deviation was larger for measures of articular damage from Group I in comparison to the computed values of Group II. The most severe hip damage occurred at the zone of highest probability of femoroacetabular impact, typically in the anterosuperior quadrant of the acetabulum for both cam and pincer type femoroacetabular impingements. However, the extent of joint damage along the acetabular rim was larger intraoperatively than that observed on the images of the 3-D joint simulations. We concluded femoroacetabular impingement mechanism contributes to early osteoarthritis including labral lesions. LEVEL OF EVIDENCE: Level II, diagnostic study. See the Guidelines for Authors for a complete description of levels of evidence.

The art to keep in touch: The ''good use'' of Lagrange multipliers

Physically-based modeling for computer animation allows to produce more realistic motions in less time without requiring the expertise of skilled animators. But, a computer animation is not only a numerical simulation based on classical mechanics since it follows a precise story-line. One common way to define aims in an animation is to add geometric constraints. There are several methods to manage these constraints within a physically-based framework. In this paper, we present an algorithm for constraints handling based on Lagrange multipliers. After few remarks on the equations of motion that we use, we present a first algorithm proposed by Platt. We show with a simple example that this method is not reliable. Our contribution consists in improving this algorithm to provide an efficient and robust method to handle simultaneous active constraints.

E-Learning-Webseite als facettenreiches Werkzeug in Forschung und Lehre

Im Rahmen des blended learning kann eine E-Learning-Webseite als Begleitmaterial einer Lehrveranstaltung eingesetzt werden oder Studierende zur aktiven Teilnahme an der Erstellung der Webseiteninhalte anregen. Darüber hinaus eignet sich eine solche Webseite als Plattform zur E-Learning-Forschung. Auch empirische Studien können dort eingebettet werden. Eine weitere wissenschaftliche Anwendung bietet die Analyse des Nutzerverhaltens, mit der sich aktuelle Forschungsergebnisse zum Lernen mit Hypermedien überprüfen lassen. Wir beschreiben eine solche, vielseitig einsetzbare Webseite, die eine Verknüpfung von universitärer Lehre und Forschung ermöglicht und als Anregung für ähnliche Projekte dienen kann. Erste Erfahrungen werden dabei berichtet und ausgewählte Empfehlungen für Dozierende und Forscher abgeleitet.

Hemodynamics and Flow Characteristics of a New Dialysis Port

Renal replacement therapy by hemodialysis requires a permanent vascular access. Implantable ports offer a potential alternative to standard vascular access strategies although their development is limited both in number and extent. We explored the fluid dynamics within two new percutaneous bone-anchored dialysis port prototypes, both by in vitro experiments and computer simulation. The new port is to be fixed to bone and allows the connection of a dialysis machine to a central venous catheter via a built-in valve. We found that the pressure drop induced by the two ports was between 20 and 50 mmHg at 500 ml/min, which is comparable with commercial catheter connectors (15–80 mmHg). We observed the formation of vortices in both geometries, and a shear rate in the physiological range (<10,000s-1), which is lower than maximal shear rates reported in commercial catheters (up to 13,000s-1). A difference in surface shear rate of 15% between the two ports was obtained.

The assumptions and effects of conservative procedures in low -dose risk assessment for setting safety standards

Conservative procedures in low-dose risk assessment are used to set safety standards for known or suspected carcinogens. However, the assumptions upon which the methods are based and the effects of these methods are not well understood.^ To minimize the number of false-negatives and to reduce the cost of bioassays, animals are given very high doses of potential carcinogens. Results must then be extrapolated to much smaller doses to set safety standards for risks such as one per million. There are a number of competing methods that add a conservative safety factor into these calculations.^ A method of quantifying the conservatism of these methods was described and tested on eight procedures used in setting low-dose safety standards. The results using these procedures were compared by computer simulation and by the use of data from a large scale animal study.^ The method consisted of determining a "true safe dose" (tsd) according to an assumed underlying model. If one assumed that Y = the probability of cancer = P(d), a known mathematical function of the dose, then by setting Y to some predetermined acceptable risk, one can solve for d, the model's "true safe dose".^ Simulations were generated, assuming a binomial distribution, for an artificial bioassay. The eight procedures were then used to determine a "virtual safe dose" (vsd) that estimates the tsd, assuming a risk of one per million. A ratio R = ((tsd-vsd)/vsd) was calculated for each "experiment" (simulation). The mean R of 500 simulations and the probability R $<$ 0 was used to measure the over and under conservatism of each procedure.^ The eight procedures included Weil's method, Hoel's method, the Mantel-Byran method, the improved Mantel-Byran, Gross's method, fitting a one-hit model, Crump's procedure, and applying Rai and Van Ryzin's method to a Weibull model.^ None of the procedures performed uniformly well for all types of dose-response curves. When the data were linear, the one-hit model, Hoel's method, or the Gross-Mantel method worked reasonably well. However, when the data were non-linear, these same methods were overly conservative. Crump's procedure and the Weibull model performed better in these situations. ^

Decomposition of $\rm R\times C$ contingency table chi -square: Application to binned DNA fragment size data and population structure analysis

The purpose of this research is to develop a new statistical method to determine the minimum set of rows (R) in a R x C contingency table of discrete data that explains the dependence of observations. The statistical power of the method will be empirically determined by computer simulation to judge its efficiency over the presently existing methods. The method will be applied to data on DNA fragment length variation at six VNTR loci in over 72 populations from five major racial groups of human (total sample size is over 15,000 individuals; each sample having at least 50 individuals). DNA fragment lengths grouped in bins will form the basis of studying inter-population DNA variation within the racial groups are significant, will provide a rigorous re-binning procedure for forensic computation of DNA profile frequencies that takes into account intra-racial DNA variation among populations. ^

Tiled Projector Displays Correction for Dark Scenes in Railway Simulators

Tiled projector displays are a common choice for training simulators, where a high resolution output image is required. They are cheap for the resolution that they can reach and can be configured in many different ways. Nevertheless, such kinds of displays require geometric and color correction so that the composite image looks seamless. Display correction is an even bigger challenge when the projected images include dark scenes combined with brighter scenes. This is usually a problem for railway simulators when the train is positioned inside a tunnel and the black offset effect becomes noticeable. In this paper, a method for fast photometric and geometric correction of tiled display systems where dark and bright scenes are combined is presented. The image correction is carried out in two steps. First, geometric alignment and overlapping areas attenuation for brighter scenes is applied. Second, in the event of being inside a tunnel, the brightness of the scene is increased in certain areas using light sources in order to create the impression of darkness but minimizing the effect of the black offset

El microclima urbano en los espacios abiertos : estudio de casos en Madrid

El microclima urbano juega un rol importante en el consumo energético de los edificios y en las sensaciones de confort en los espacios exteriores. La urgente necesidad de aumentar la eficiencia energética, reducir las emisiones de los contaminantes y paliar la evidente falta de sostenibilidad que afecta a las ciudades, ha puesto la atención en el urbanismo bioclimático como referente para una propuesta de cambio en la forma de diseñar y vivir la ciudad. Hasta ahora las investigaciones en temas de microclima y eficiencia energética se han concentrado principalmente en como orientar el diseño de nuevos desarrollo. Sin embargo los principales problemas de la insostenibilidad de las actuales conurbaciones son el resultado del modelo de crecimiento especulativo y altamente agotador de recursos que han caracterizado el boom inmobiliario de las últimas décadas. Vemos entonces, tanto en España como en el resto de los Países Europeos, la necesidad de reorientar el sector de la construcción hacía la rehabilitación del espacio construido, como una alternativa capaz de dar una solución más sostenible para el mercado inmobiliario. En este propósito de mejorar la calidad de las ciudades actuales, el espacio público juega un papel fundamental, sobre todo como lugar para el encuentro y la socialización entre los ciudadanos. La sensación térmica condiciona la percepción de un ambiente, así que el microclima puede ser determinante para el éxito o el fracaso de un espacio urbano. Se plantea entonces cómo principal objetivo de la investigación, la definición de estrategias para el diseño bioclimático de los entornos urbanos construidos, fundamentados en las componentes morfotipológica, climática y de los requerimientos de confort para los ciudadanos. Como ulterior elemento de novedad se decide estudiar la rehabilitación de los barrios de construcción de mediado del siglo XX, que en muchos casos constituyen bolsas de degrado en la extendida periferia de las ciudades modernas. La metodología empleada para la investigación se basa en la evaluación de las condiciones climáticas y de confort térmico de diferentes escenarios de proyecto, aplicados a tres casos de estudio situados en un barrio periurbano de la ciudad de Madrid. Para la determinación de los parámetros climáticos se han empleado valores obtenidos con un proceso de simulación computarizada, basados en los principios de fluidodinámica, termodinámica y del intercambio radioactivo en el espacio construido. A través de uso de programas de simulación podemos hacer una previsión de las condiciones microclimáticas de las situaciones actuales y de los efectos de la aplicación de medidas. La gran ventaja en el uso de sistemas de cálculo es que se pueden evaluar diferentes escenarios de proyecto y elegir entre ellos el que asegura mejores prestaciones ambientales. Los resultados obtenidos en los diferentes escenarios han sido comparados con los valores de confort del estado actual, utilizando como indicador de la sensación térmica el índice UTCI. El análisis comparativo ha permitido la realización de una tabla de resumen donde se muestra la evaluación de las diferentes soluciones de rehabilitación. Se ha podido así demostrar que no existe una solución constructiva eficaz para todas las aplicaciones, sino que cada situación debe ser estudiada individualmente, aplicando caso por caso las medidas más oportunas. Si bien los sistemas de simulación computarizada pueden suponer un importante apoyo para la fase de diseño, es responsabilidad del proyectista emplear las herramientas más adecuadas en cada fase y elegir las soluciones más oportunas para cumplir con los objetivos del proyecto. The urban microclimate plays an important role on buildings energy consumption and comfort sensation in exterior spaces. Nowadays, cities need to increase energy efficiency, reduce the pollutants emissions and mitigate the evident lack of sustainability. In reason of this, attention has focused on the bioclimatic urbanism as a reference of change proposal of the way to design and live the city. Hitherto, the researches on microclimate and energy efficiency have mainly concentrated on guiding the design of new constructions. However the main problems of unsustainability of existing conurbations are the result of the growth model highly speculative and responsible of resources depletion that have characterized the real estate boom of recent decades. In Spain and other European countries, become define the need to redirect the construction sector towards urban refurbishment. This alternative is a more sustainable development model and is able to provide a solution for the real estate sector. In order to improve the quality of today's cities, the public space plays a key role, especially in order to provide to citizens places for meeting and socializing. The thermal sensation affects the environment perception, so microclimate conditions can be decisive for the success or failure of urban space. For this reasons, the main objective of this work is focused on the definition of bioclimatic strategies for existing urban spaces, based on the morpho-typological components, climate and comfort requirements for citizens. As novelty element, the regeneration of neighborhoods built in middle of the twentieth century has been studied, because are the major extended in periphery of modern cities and, in many cases, they represent deprived areas. The research methodology is based on the evaluation of climatic conditions and thermal comfort of different project scenarios, applied to three case studies located in a suburban neighborhood of Madrid. The climatic parameters have been obtained by computer simulation process, based on fluid dynamics, thermodynamics and radioactive exchange in urban environment using numerical approach. The great advantage in the use of computing systems is the capacity for evaluate different project scenarios. The results in the different scenarios were compared with the comfort value obtained in the current state, using the UTCI index as indicator of thermal sensation. Finally, an abacus of the thermal comfort improvement obtained by different countermeasures has been performed. One of the major achievement of doctoral work is the demonstration of there are not any design solution suitable for different cases. Each situation should be analyzed and specific design measures should be proposed. Computer simulation systems can be a significant support and help the designer in the decision making phase. However, the election of the most suitable tools and the appropriate solutions for each case is designer responsibility.

Contribución al estudio del criptoanálisis y diseño de los criptosistemas caóticos

The extraordinary increase of new information technologies, the development of Internet, the electronic commerce, the e-government, mobile telephony and future cloud computing and storage, have provided great benefits in all areas of society. Besides these, there are new challenges for the protection of information, such as the loss of confidentiality and integrity of electronic documents. Cryptography plays a key role by providing the necessary tools to ensure the safety of these new media. It is imperative to intensify the research in this area, to meet the growing demand for new secure cryptographic techniques. The theory of chaotic nonlinear dynamical systems and the theory of cryptography give rise to the chaotic cryptography, which is the field of study of this thesis. The link between cryptography and chaotic systems is still subject of intense study. The combination of apparently stochastic behavior, the properties of sensitivity to initial conditions and parameters, ergodicity, mixing, and the fact that periodic points are dense, suggests that chaotic orbits resemble random sequences. This fact, and the ability to synchronize multiple chaotic systems, initially described by Pecora and Carroll, has generated an avalanche of research papers that relate cryptography and chaos. The chaotic cryptography addresses two fundamental design paradigms. In the first paradigm, chaotic cryptosystems are designed using continuous time, mainly based on chaotic synchronization techniques; they are implemented with analog circuits or by computer simulation. In the second paradigm, chaotic cryptosystems are constructed using discrete time and generally do not depend on chaos synchronization techniques. The contributions in this thesis involve three aspects about chaotic cryptography. The first one is a theoretical analysis of the geometric properties of some of the most employed chaotic attractors for the design of chaotic cryptosystems. The second one is the cryptanalysis of continuos chaotic cryptosystems and finally concludes with three new designs of cryptographically secure chaotic pseudorandom generators. The main accomplishments contained in this thesis are: v Development of a method for determining the parameters of some double scroll chaotic systems, including Lorenz system and Chua’s circuit. First, some geometrical characteristics of chaotic system have been used to reduce the search space of parameters. Next, a scheme based on the synchronization of chaotic systems was built. The geometric properties have been employed as matching criterion, to determine the values of the parameters with the desired accuracy. The method is not affected by a moderate amount of noise in the waveform. The proposed method has been applied to find security flaws in the continuous chaotic encryption systems. Based on previous results, the chaotic ciphers proposed by Wang and Bu and those proposed by Xu and Li are cryptanalyzed. We propose some solutions to improve the cryptosystems, although very limited because these systems are not suitable for use in cryptography. Development of a method for determining the parameters of the Lorenz system, when it is used in the design of two-channel cryptosystem. The method uses the geometric properties of the Lorenz system. The search space of parameters has been reduced. Next, the parameters have been accurately determined from the ciphertext. The method has been applied to cryptanalysis of an encryption scheme proposed by Jiang. In 2005, Gunay et al. proposed a chaotic encryption system based on a cellular neural network implementation of Chua’s circuit. This scheme has been cryptanalyzed. Some gaps in security design have been identified. Based on the theoretical results of digital chaotic systems and cryptanalysis of several chaotic ciphers recently proposed, a family of pseudorandom generators has been designed using finite precision. The design is based on the coupling of several piecewise linear chaotic maps. Based on the above results a new family of chaotic pseudorandom generators named Trident has been designed. These generators have been specially designed to meet the needs of real-time encryption of mobile technology. According to the above results, this thesis proposes another family of pseudorandom generators called Trifork. These generators are based on a combination of perturbed Lagged Fibonacci generators. This family of generators is cryptographically secure and suitable for use in real-time encryption. Detailed analysis shows that the proposed pseudorandom generator can provide fast encryption speed and a high level of security, at the same time. El extraordinario auge de las nuevas tecnologías de la información, el desarrollo de Internet, el comercio electrónico, la administración electrónica, la telefonía móvil y la futura computación y almacenamiento en la nube, han proporcionado grandes beneficios en todos los ámbitos de la sociedad. Junto a éstos, se presentan nuevos retos para la protección de la información, como la suplantación de personalidad y la pérdida de la confidencialidad e integridad de los documentos electrónicos. La criptografía juega un papel fundamental aportando las herramientas necesarias para garantizar la seguridad de estos nuevos medios, pero es imperativo intensificar la investigación en este ámbito para dar respuesta a la demanda creciente de nuevas técnicas criptográficas seguras. La teoría de los sistemas dinámicos no lineales junto a la criptografía dan lugar a la ((criptografía caótica)), que es el campo de estudio de esta tesis. El vínculo entre la criptografía y los sistemas caóticos continúa siendo objeto de un intenso estudio. La combinación del comportamiento aparentemente estocástico, las propiedades de sensibilidad a las condiciones iniciales y a los parámetros, la ergodicidad, la mezcla, y que los puntos periódicos sean densos asemejan las órbitas caóticas a secuencias aleatorias, lo que supone su potencial utilización en el enmascaramiento de mensajes. Este hecho, junto a la posibilidad de sincronizar varios sistemas caóticos descrita inicialmente en los trabajos de Pecora y Carroll, ha generado una avalancha de trabajos de investigación donde se plantean muchas ideas sobre la forma de realizar sistemas de comunicaciones seguros, relacionando así la criptografía y el caos. La criptografía caótica aborda dos paradigmas de diseño fundamentales. En el primero, los criptosistemas caóticos se diseñan utilizando circuitos analógicos, principalmente basados en las técnicas de sincronización caótica; en el segundo, los criptosistemas caóticos se construyen en circuitos discretos u ordenadores, y generalmente no dependen de las técnicas de sincronización del caos. Nuestra contribución en esta tesis implica tres aspectos sobre el cifrado caótico. En primer lugar, se realiza un análisis teórico de las propiedades geométricas de algunos de los sistemas caóticos más empleados en el diseño de criptosistemas caóticos vii continuos; en segundo lugar, se realiza el criptoanálisis de cifrados caóticos continuos basados en el análisis anterior; y, finalmente, se realizan tres nuevas propuestas de diseño de generadores de secuencias pseudoaleatorias criptográficamente seguros y rápidos. La primera parte de esta memoria realiza un análisis crítico acerca de la seguridad de los criptosistemas caóticos, llegando a la conclusión de que la gran mayoría de los algoritmos de cifrado caóticos continuos —ya sean realizados físicamente o programados numéricamente— tienen serios inconvenientes para proteger la confidencialidad de la información ya que son inseguros e ineficientes. Asimismo una gran parte de los criptosistemas caóticos discretos propuestos se consideran inseguros y otros no han sido atacados por lo que se considera necesario más trabajo de criptoanálisis. Esta parte concluye señalando las principales debilidades encontradas en los criptosistemas analizados y algunas recomendaciones para su mejora. En la segunda parte se diseña un método de criptoanálisis que permite la identificaci ón de los parámetros, que en general forman parte de la clave, de algoritmos de cifrado basados en sistemas caóticos de Lorenz y similares, que utilizan los esquemas de sincronización excitador-respuesta. Este método se basa en algunas características geométricas del atractor de Lorenz. El método diseñado se ha empleado para criptoanalizar eficientemente tres algoritmos de cifrado. Finalmente se realiza el criptoanálisis de otros dos esquemas de cifrado propuestos recientemente. La tercera parte de la tesis abarca el diseño de generadores de secuencias pseudoaleatorias criptográficamente seguras, basadas en aplicaciones caóticas, realizando las pruebas estadísticas, que corroboran las propiedades de aleatoriedad. Estos generadores pueden ser utilizados en el desarrollo de sistemas de cifrado en flujo y para cubrir las necesidades del cifrado en tiempo real. Una cuestión importante en el diseño de sistemas de cifrado discreto caótico es la degradación dinámica debida a la precisión finita; sin embargo, la mayoría de los diseñadores de sistemas de cifrado discreto caótico no ha considerado seriamente este aspecto. En esta tesis se hace hincapié en la importancia de esta cuestión y se contribuye a su esclarecimiento con algunas consideraciones iniciales. Ya que las cuestiones teóricas sobre la dinámica de la degradación de los sistemas caóticos digitales no ha sido totalmente resuelta, en este trabajo utilizamos algunas soluciones prácticas para evitar esta dificultad teórica. Entre las técnicas posibles, se proponen y evalúan varias soluciones, como operaciones de rotación de bits y desplazamiento de bits, que combinadas con la variación dinámica de parámetros y con la perturbación cruzada, proporcionan un excelente remedio al problema de la degradación dinámica. Además de los problemas de seguridad sobre la degradación dinámica, muchos criptosistemas se rompen debido a su diseño descuidado, no a causa de los defectos esenciales de los sistemas caóticos digitales. Este hecho se ha tomado en cuenta en esta tesis y se ha logrado el diseño de generadores pseudoaleatorios caóticos criptogr áficamente seguros.

Detection and Isolation of Simultaneous Additive and Parametric Faults in Nonlinear Stochastic Dynamical Systems

This paper presents a new fault detection and isolation scheme for dealing with simultaneous additive and parametric faults. The new design integrates a system for additive fault detection based on Castillo and Zufiria, 2009 and a new parametric fault detection and isolation scheme inspired in Munz and Zufiria, 2008 . It is shown that the so far existing schemes do not behave correctly when both additive and parametric faults occur simultaneously; to solve the problem a new integrated scheme is proposed. Computer simulation results are presented to confirm the theoretical studies.

A molecular dynamics study of swift heavy ion irradiation of amorphous silica: the role of thermal effects

Irradiation with swift heavy ions (SHI), roughly defined as those having atomic masses larger than 15 and energies exceeding 1 MeV/amu, may lead to significant modification of the irradiated material in a nanometric region around the (straight) ion trajectory (latent tracks). In the case of amorphous silica, SHI irradiation originates nano-tracks of higher density than the virgin material (densification). As a result, the refractive index is increased with respect to that of the surroundings. Moreover, track overlapping leads to continuous amorphous layers that present a significant contrast with respect to the pristine substrate. We have recently demonstrated that SHI irradiation produces a large number of point defects, easily detectable by a number of experimental techniques (work presented in the parallel conference ICDIM). The mechanisms of energy transfer from SHI to the target material have their origin in the high electronic excitation induced in the solid. A number of phenomenological approaches have been employed to describe these mechanisms: coulomb explosion, thermal spike, non-radiative exciton decay, bond weakening. However, a detailed microscopic description is missing due to the difficulty of modeling the time evolution of the electronic excitation. In this work we have employed molecular dynamics (MD) calculations to determine whether the irradiation effects are related to the thermal phenomena described by MD (in the ps domain) or to electronic phenomena (sub-ps domain), e.g., exciton localization. We have carried out simulations of up to 100 ps with large boxes (30x30x8 nm3) using a home-modified version of MDCASK that allows us to define a central hot cylinder (ion track) from which heat flows to the surrounding cold bath (unirradiated sample). We observed that once the cylinder has cooled down, the Si and O coordination numbers are 4 and 2, respectively, as in virgin silica. On the other hand, the density of the (cold) cylinder increases with respect to that of silica and, furthermore, the silica network ring size decreases. Both effects are in agreement with the observed densification. In conclusion, purely thermal effects do not explain the generation of point defects upon irradiation, but they do account for the silica densification.