RESUMO

Absolute cross-section values are reported from high-resolution vacuum ultraviolet (VUV) photoabsorption measurements of gas-phase formic acid (HCOOH) in the photon energy range 4.7-10.8 eV (265-115 nm), together with quantum chemical calculations to provide vertical energies and oscillator strengths. The combination of experimental and theoretical methods has allowed a comprehensive assignment of the electronic transitions. The VUV spectrum reveals various vibronic features not previously reported in the literature, notably associated with (3pa'←10a'), (3p'a'←10a'), (3sa'←2a″) and (3pa'←2a″) Rydberg transitions. The assignment of vibrational features in the absorption bands reveal that the C=O stretching, v3'a', the H'-O-C' deformation, v5'a', the C-O stretching, v6'a', and the O=C-O' deformation, v7'a' modes are mainly active. The measured absolute photoabsorption cross sections have also been used to estimate the photolysis lifetime of HCOOH in the upper stratosphere (30-50 km), showing that solar photolysis is an important sink at altitudes above 30 km but not in the troposphere. Potential energy curves for the lowest-lying electronic excited states, as a function of the C=O coordinate, are obtained employing time dependent density functional theory (TD-DFT). These calculations have shown the relevance of internal conversion from Rydberg to valence character governing the nuclear dynamics, yielding clear evidence of the rather complex multidimensional nature of the potential energy surfaces involved.

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Abstract The purpose of this research was to discriminate soil fractions using mineralogical and elemental analyses and to show those fractions that present greater contribution to the soil mass attenuation coefficient (μ) as well as their partial cross-sections for photoelectric absorption (PA), coherent scattering (CS) and incoherent scattering (IS). Soil samples from different places of Brazil classified as Yellow Argisol, Yellow Latosol and Gray Argisol were submitted to elemental and mineralogical analyses through energy dispersive X-ray fluorescence (EDXRF) and Rietveld Method with X-ray diffraction data (RM-XRD). The mixture rule was utilized to calculate μ of each soil. The EDXRF analysis showed as predominant elements Si, Al, Fe and Ti oxides. The highest contents were Si (914.3 to 981.3 g kg-1) in the sand fractions, Al (507.9 to 543.7 g kg-1) and Fe (32.5 to 76.7 g kg-1) in the clay fractions, and Ti (18.0 to 59.0 g kg-1) in the silt fractions. The RM-XRD allowed identifying that the sand fractions are predominantly made of quartz (913.3 to 995.0 g kg-1), while the clay greatest portion is made of kaolinite (465.0 to 660.6 g kg-1) and halloysite (169.0 to 385.0 g kg-1). The main effect responsible for μ was IS (50 to 61.4%) followed by PA (28 to 40.1%) and CS (9.9 to 10.6%). By using the principal component analysis (PC-1: 57.5% and PC-2: 20.9%), the samples were differentiated through the discrimination between physical, chemical and mineralogical properties. The results obtained suggest that general information about the radiation interaction in soils can be obtained through the elemental and mineralogical analyses of their fractions.

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RESUMO

Abstract We utilize various nuclear reaction codes with the aim to guide, interpret, and support the experiments in the proton-induced production measurements of radionuclides for the development of innovative radio-pharmaceuticals. The understanding of reaction cross sections at low-intermediate energies is crucial in this context and requires the knowledge of nuclear models available in different codes, such as EMPIRE, TALYS, and FLUKA. These nuclear reaction codes serve as tool to interpret the measurement of production cross-sections and to complete the measurements with estimates of production of contaminants and/or stable isotopes that are difficult to measure. We illustrate different model calculations to simulate isotope production useful in experiments devoted to the measurement of proton-induced production of the two theranostic radio-isotopes 67Cu and 47Sc.

Resumen Utilizamos varios códigos de reacción nuclear con el objetivo de guiar, interpretar y respaldar los experimentos en las mediciones de producción de radionúclidos inducidas por protones para el desarrollo de productos radio-farmacéuticos innovadores. La comprensión de las secciones eficaces de reacción en energías intermedias bajas es crucial en este contexto y requiere el conocimiento de modelos nucleares disponibles en diferentes códigos, como EMPIRE, TALYS y FLUKA. Estos códigos de reacción nuclear sirven como herramienta para interpretar la medición de secciones eficaces de producción y para completar las mediciones con estimaciones de producción de contaminantes y / o isótopos estables que son difíciles de medir. Ilustramos diferentes cálculos de modelos para simular la producción de isótopos útiles en experimentos dedicados a la medición de la producción inducida por protones de los dos isótopos teranósticos 67Cu y 47Sc.

RESUMO

A severe air quality degradation event occurred in the Santiago Metropolitan Area (SMA), Chile, in June 2014. Meteorological and air quality measurements from 11 stations in the area as well as numerical simulations using the Weather and Research Forecasting (WRF) model were used to explain the main reasons for the occurrence of elevated particulate matter (PM) concentrations. The conditions were characterized with formation of a coastal low in central Chile between the southeastern anticyclone and a high-pressure system over Argentina. At a local scale, these conditions generated a depression at the base of the inversion layer, an increase in the vertical thermal stability, lower humidity and low-wind conditions, which were conducive to a decrease in pollutant dispersion and insufficient ventilation of the polluted air. Measurements and simulations using the WRF model revealed a vertical structure of the boundary layer during these stagnant conditions and provided a basis for a trajectory analysis. The back-trajectory calculation showed that the transport of air parcels was contained in the valley during the highest concentrations. The analysis also enabled the definition of the threshold values of a simple indicator of air pollution (ventilation coefficient, VC), which confirmed the evolution of the episode and divided the observed daily concentrations into two groups, with one including values above the limits prescribed by the national air quality standards (NAQS) and the other including values below these limits. For the SMA, the daily PM concentrations above the NASQ limits were associated with an overall mean threshold value of VC below 500 m2 s-1 (for PM2.5) and 300 m2 s-1 (for PM10). To apply the VC analysis to other pollutants and different geographic locations, different threshold values should be evaluated.

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RESUMO

Abstract A methodology for the simulation of ultra-peripheral collisions, specifically ultra-relativistic heavy ion 197Au-197Au and p-208Pb collisions, is developed. First, the fluxes of virtual photons as a function of the photon energy and the impact parameter are obtained using the Method of Weizsäcker-Williams. Then, the processes induced by photons in photon-hadron collisions γ+Au, γ+p and γ+Pb are simulated, neglecting the photon-photon contribution. The model is implemented in the code CRISP (Collaboration Rio-Sao Paulo), specifically designed for simulations of the nuclear environment. Cross-section, differential cross-section, multiplicity, invariant mass spectrum, angular distribution and p T distribution in 197Au-197Au and p-208Pb collisions are obtained, and a comparison with experimental data is accomplished in order to validate the model.

Resumen Una metodología para la simulación de colisiones ultraperiféricas, específicamente colisiones ultrarelativistas de iones pesados 197Au-197Au y p-208Pb es desarrollada. Primero, los flujos de fotones virtuales como función de la energía del fotón y el parámetro de impacto son obtenidos, usando el Método de Weizsäcker-Williams. Luego, los procesos inducidos por fotones en colisiones fotón-hadrón γ+Au, γ+p y γ+Pb son simulados, despreciando la contribución fotón-fotón. El modelo es implementado en el código CRISP (Colaboración Rio-Sao Paulo), específicamente diseñado para simulaciones del ambiente nuclear. La sección eficaz, sección eficaz diferencial, multiplicidad, espectro de masa invariante y distribución de p T son obtenidas, y se realiza una comparación con resultados experimentales, con el objetivo de validar el modelo.

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Abstract Some results obtained with the use of Monte Carlo mathematical simulation of radiation transport in Timepix hybrid detectors based on chromium compensated gallium arsenide are presented in this contribution. The MCNPX, GEANT4, SRIM and MCCM code systems were used for this purpose. The in-depth profiles of the deposited energy by the incident photons within the sensor active volume, the shapes and dimensions of the generated charge carriers clouds for different incident energies and specific geometrical conditions were obtained and presented. The 22Ne ions ranges in the target material for two different energies and the contributions of each energy loss channel were also determined. Finally, for a selected detector irradiated with photons of different energies, the displacement cross sections for each chemical element in the active material, as well as the number of displacements per atoms produced for each atomic species were calculated.

Resumen En este trabajo se presentan algunos de los resultados obtenidos con el uso de la modelación matemática por Monte Carlo del transporte de radiación en detectores híbridos Timepix basados en el arseniuro de galio compensado con cromo. Se emplearon para este propósito los sistemas de códigos MCNPX, GEANT4, SRIM y MCCM. Fueron obtenidos los perfiles en profundidad de la energía depositada por la radiación incidente dentro del volumen activo del sensor, las formas y dimensiones de las nubes de portadores de cargas generados por fotones incidentes de diferentes energías y condiciones geométricas específicas. También se determinaron los alcances de los iones de 22Ne de dos energías diferentes en el material blanco y las contribuciones de cada canal de pérdida de energía. Finalmente, para un detector seleccionado irradiado con fotones de diferentes energías se calcularon las secciones eficaces de desplazamiento para cada elemento químico en el material activo, así como el número de desplazamientos por átomos producidos para cada especie atómica.

RESUMO

The cross sections of the 68Zn(p,2p)67Cu,68Zn(p,2n)67Ga and 68Zn(p,3n)66Ga reactions were measured at the ARRONAX facility by using the 70 MeV cyclotron, with particular attention to the production of the theranostic radionuclide 67Cu. Enriched 68Zn material was electroplated on silver backing and exposed to alow-intensity proton beam by using the stacked-foils target method. Since 67Cu and 67Ga radionuclides have similar half-lives and same γ-lines (they both decay to 67Zn), a radiochemical process aimed at Cu/Ga separation was mandatory to avoid interferences in γ-spectrometry measurements. A simple chemical procedure having a high separation efficiency (>99%)was developed and monitored during each foil processing, thanks to the tracer isotopes 61Cu and 66Ga.Nuclear cross sections were measured in the energy range 35-70 MeV by using reference reactions recommended by the International Atomic Energy Agency (IAEA) to monitor beam flux. In comparison with literature data a general good agreement on the trend of the nuclear reactions was noted, especially with latest measurements, but slightly lower values were obtained in case of 67Cu. Experimental results of the 68Zn(p,2p)67Cu,68Zn(p,2n)67Ga and 68Zn(p,3n)66Ga reactions were also compared with the theoretical values estimated by using the nuclear reaction code TALYS. The production yield of the theranostic radionuclide 67Cu was estimated considering the results obtained in this work.

Las secciones eficaces de las reacciones 68Zn (p, 2p) 67Cu, 68Zn (p, 2n) 67Ga y 68Zn (p, 3n) 66Ga se midieron en la instalación ARRONAX utilizando el ciclotrón 70 MeV, con especial atención a la producción del radionucleidos teranóstico 67Cu. El material enriquecido 68Zn se galvanizó sobre soporte de plata y se expuso a un haz de protones de baja intensidad utilizando un blanco de láminas apiladas. Como los radionucleidos 67Cu y 67Ga tienen periodos de semidesintegración y líneas γ similares (ambos se desintegran a 67Zn), un proceso radioquímico dirigido a la separación Cu / Ga fue obligatorio para evitar interferencias en las mediciones de espectrometría γ. Se desarrolló un procedimiento químico simple con una alta eficiencia de separación (> 99%) durante cada procesamiento de la lámina, gracias a los isótopos trazadores 61Cu y 66Ga. Las secciones eficaces nucleares se midieron en el rango de energía de 35-70 MeV utilizando reacciones de referencia recomendadas por el Organismo Internacional de Energía Atómica (OIEA) para monitorear el flujo del haz. Al comparar con los datos de la literatura, se observó una buena concordancia en general con la tendencia de las reacciones nucleares, particularmente con las últimas mediciones, pero se obtuvieron valores ligeramente inferiores en el caso de 67Cu. Los resultados experimentales de las reacciones 68Zn (p, 2p) 67Cu, 68Zn (p, 2n) 67Ga y 68Zn (p, 3n) 66Ga también se compararon con los valores teóricos estimados usando el código de reacción nuclear TALYS. El rendimiento de producción del radionucleido teranóstico 67Cu se estimó considerando los resultados obtenidos en este trabajo.

RESUMO

Abstract The cross sections of the 68Zn(p,2p)67Cu,68Zn(p,2n)67Ga and 68Zn(p,3n)66Ga reactions were measured at the ARRONAX facility by using the 70 MeV cyclotron, with particular attention to the production of the theranostic radionuclide 67Cu. Enriched 68Zn material was electroplated on silver backing and exposed to alow-intensity proton beam by using the stacked-foils target method. Since 67Cu and 67Ga radionuclides have similar half-lives and same γ-lines (they both decay to 67Zn), a radiochemical process aimed at Cu/Ga separation was mandatory to avoid interferences in γ-spectrometry measurements. A simple chemical procedure having a high separation efficiency (>99%)was developed and monitored during each foil processing, thanks to the tracer isotopes 61Cu and 66Ga.Nuclear cross sections were measured in the energy range 35-70 MeV by using reference reactions recommended by the International Atomic Energy Agency (IAEA) to monitor beam flux. In comparison with literature data a general good agreement on the trend of the nuclear reactions was noted, especially with latest measurements, but slightly lower values were obtained in case of 67Cu. Experimental results of the 68Zn(p,2p)67Cu,68Zn(p,2n)67Ga and 68Zn(p,3n)66Ga reactions were also compared with the theoretical values estimated by using the nuclear reaction code TALYS. The production yield of the theranostic radionuclide 67Cu was estimated considering the results obtained in this work.

Resumen Las secciones eficaces de las reacciones 68Zn (p, 2p) 67Cu, 68Zn (p, 2n) 67Ga y 68Zn (p, 3n) 66Ga se midieron en la instalación ARRONAX utilizando el ciclotrón 70 MeV, con especial atención a la producción del radionucleidos teranóstico 67Cu. El material enriquecido 68Zn se galvanizó sobre soporte de plata y se expuso a un haz de protones de baja intensidad utilizando un blanco de láminas apiladas. Como los radionucleidos 67Cu y 67Ga tienen periodos de semidesintegración y líneas γ similares (ambos se desintegran a 67Zn), un proceso radioquímico dirigido a la separación Cu / Ga fue obligatorio para evitar interferencias en las mediciones de espectrometría γ. Se desarrolló un procedimiento químico simple con una alta eficiencia de separación (> 99%) durante cada procesamiento de la lámina, gracias a los isótopos trazadores 61Cu y 66Ga. Las secciones eficaces nucleares se midieron en el rango de energía de 35-70 MeV utilizando reacciones de referencia recomendadas por el Organismo Internacional de Energía Atómica (OIEA) para monitorear el flujo del haz. Al comparar con los datos de la literatura, se observó una buena concordancia en general con la tendencia de las reacciones nucleares, particularmente con las últimas mediciones, pero se obtuvieron valores ligeramente inferiores en el caso de 67Cu. Los resultados experimentales de las reacciones 68Zn (p, 2p) 67Cu, 68Zn (p, 2n) 67Ga y 68Zn (p, 3n) 66Ga también se compararon con los valores teóricos estimados usando el código de reacción nuclear TALYS. El rendimiento de producción del radionucleido teranóstico 67Cu se estimó considerando los resultados obtenidos en este trabajo.

RESUMO

Abstract NUMEN proposes cross sections measurements of Heavy-Ion double charge exchange reactions as an innovative tool to access the nuclear matrix elements, entering the expression of the life time of Neutrinoless double beta decay (0νββ). A key aspect of the projectis the use at INFN-Laboratori Nazionali del Sud (LNS) of the Superconducting Cyclotron (CS) for the acceleration of the required high resolution and low emittance heavy-ion beams and of MAGNEX large acceptance magnetic spectrometer for the detection of the ejectiles. The experimental measurements of double charge exchange reactions induced by heavy ions present a number of challenging aspects, since such reactions are characterized by very low cross sections. First experimental results give encouraging indication on the capability to access quantitative information towards the determination of the Nuclear Matrix Elements for 0νββ decay.

Resumen NUMEN propone mediciones de secciones eficaces de reacciones de intercambio de carga doble de iones pesados como una herramienta innovadora para acceder a los elementos de la matriz nuclear, entrando en la expresión del tiempo de vida de la desintegración beta doble sin neutrino (0νββ). Un aspecto clave del proyecto es el uso en INFN-Laboratori Nazionali del Sud (LNS) del ciclotrón superconductor (CS) para la aceleración de los haces de iones pesados de alta resolución y baja emitancia requeridos y del espectrómetro magnético de gran aceptación MAGNEX para la detección de los residuos eyectados. Las mediciones experimentales de reacciones de intercambio de carga doble inducidas por iones pesados presentan una serie de aspectos desafiantes, ya que tales reacciones se caracterizan por secciones eficaces muy bajas. Los primeros resultados experimentales dan una indicación alentadora sobre la capacidad de acceder a información cuantitativa para la determinación de los Elementos de la Matriz Nuclear para la descomposición de 0νββ.

RESUMO

Development of two-photon fluorescent probes can aid in visualizing the cellular environment. Multi-chromophore systems display complex manifolds of electronic transitions, enabling their use for optical sensing applications. Time-Dependent Density Functional Theory (TDDFT) methods allow for accurate predictions of the optical properties. These properties are related to the electronic transitions in the molecules, which include two-photon absorption cross-sections. Here we use TDDFT to understand the mechanism of aza-crown based fluorescent probes for metals sensing applications. Our findings suggest changes in local excitation in the rhodol chromophore between unbound form and when bound to the metal analyte. These changes are caused by a charge transfer from the aza-crown group and pyrazol units toward the rhodol unit. Understanding this mechanism leads to an optimized design with higher two-photon excited fluorescence to be used in medical applications.

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