A comparative study of iterative Chebyshev and Lanczos implementations of the boundary inhomogeneity method for quantum scattering

We have recently developed a scaleable Artificial Boundary Inhomogeneity (ABI) method [Chem. Phys. Lett.366, 390–397 (2002)] based on the utilization of the Lanczos algorithm, and in this work explore an alternative iterative implementation based on the Chebyshev algorithm. Detailed comparisons between the two iterative methods have been made in terms of efficiency as well as convergence behavior. The Lanczos subspace ABI method was also further improved by the use of a simpler three-term backward recursion algorithm to solve the subspace linear system. The two different iterative methods are tested on the model collinear H+H2 reactive state-to-state scattering.

Development and biological evaluation of API-ILs based on anti-bacterial and anti-fungal drugs

In recent years Ionic Liquids (ILs) are being applied in life sciences. ILs are being produce with active pharmaceutical drugs (API) as they can reduce polymorphism and drug solubility problems [1] Also ILs are being applied as a drug delivery device in innovative therapies What is appealing in ILs is the ILs building up platform, the counter-ion can be carefully chosen in order to avoid undesirable side effects or to give innovative therapies in which two active ions are paired. This work shows ILs based on ampicillin (an anti-bacterial agent) and ILs based on Amphotericin B. Also we show studies that indicate that ILs based on Ampicillin could reverse resistance in some bacteria. The ILs produced in this work were synthetized by the neutralization method described in Ferraz et. al. [2] Ampicillin anion was combined with the following organic cations 1-ethyl-3-methylimidazolium, [EMIM]; 1-hydroxy-ethyl-3-methylimidazolium, [C2OHMIM]; choline, [cholin]; tetraethylammonium, [TEA]; cetylpyridinium, [C16pyr] and trihexyltetradecylphosphonium, [P6,6,6,14]. Amphotericin B was combined with [C16pyr], [cholin] and 1-metohyethyl-3-methylimidazolium, [C3OMIM]. The ILs-APIs based on ampicillin[2] were tested against sensitive Gram-negative bacteria Escherichia coli ATCC 25922 and Klebsiella pneumonia (clinical isolated), as well as on Gram positive Staphylococcus Aureus ATCC 25923, Staphylococcus epidermidis and Enterococcus faecalis. The arising resistance developed by bacteria to antibiotics is a serious public health threat and needs new and urgent measures. We study the bacterial activity of these compounds against a panel of resistant bacteria (clinical isolated strains): E. coli CTX M9, E. coli TEM CTX M9, E. coli TEM1, E. coli CTX M2, E. coli AmpC Mox2. In this work we demonstrate that is possible to produce ILs from anti-bacterial and anti-fungal compounds. We show here that the new ILs can reverse the bacteria resistance. With the careful choice of the organic cation, it is possible to create important biological and physic-chemical properties. This work also shows that the ion-pair is fundamental in ampicillin mechanism of action.

Enhancing the selection of a model-based clustering with external categorical variables

In cluster analysis, it can be useful to interpret the partition built from the data in the light of external categorical variables which are not directly involved to cluster the data. An approach is proposed in the model-based clustering context to select a number of clusters which both fits the data well and takes advantage of the potential illustrative ability of the external variables. This approach makes use of the integrated joint likelihood of the data and the partitions at hand, namely the model-based partition and the partitions associated to the external variables. It is noteworthy that each mixture model is fitted by the maximum likelihood methodology to the data, excluding the external variables which are used to select a relevant mixture model only. Numerical experiments illustrate the promising behaviour of the derived criterion. © 2014 Springer-Verlag Berlin Heidelberg.

Damage detection in structures using a transmissibility-based Mahalanobis distance

In this paper, a damage-detection approach using the Mahalanobis distance with structural forced dynamic response data, in the form of transmissibility, is proposed. Transmissibility, as a damage-sensitive feature, varies in accordance with the damage level. Besides, Mahalanobis distance can distinguish the damaged structural state condition from the undamaged one by condensing the baseline data. For comparison reasons, the Mahalanobis distance results using transmissibility are compared with those using frequency response functions. The experiment results reveal quite a significant capacity for damage detection, and the comparison between the use of transmissibility and frequency response functions shows that, in both cases, the different damage scenarios could be well detected. Copyright (c) 2015 John Wiley & Sons, Ltd.

A comprehensive high-throughput FTIR spectroscopy-based method for evaluating the transfection event: estimating the transfection efficiency and extracting associated metabolic responses

Reporter genes are routinely used in every laboratory for molecular and cellular biology for studying heterologous gene expression and general cellular biological mechanisms, such as transfection processes. Although well characterized and broadly implemented, reporter genes present serious limitations, either by involving time-consuming procedures or by presenting possible side effects on the expression of the heterologous gene or even in the general cellular metabolism. Fourier transform mid-infrared (FT-MIR) spectroscopy was evaluated to simultaneously analyze in a rapid (minutes) and high-throughput mode (using 96-wells microplates), the transfection efficiency, and the effect of the transfection process on the host cell biochemical composition and metabolism. Semi-adherent HEK and adherent AGS cell lines, transfected with the plasmid pVAX-GFP using Lipofectamine, were used as model systems. Good partial least squares (PLS) models were built to estimate the transfection efficiency, either considering each cell line independently (R 2 ≥ 0.92; RMSECV ≤ 2 %) or simultaneously considering both cell lines (R 2 = 0.90; RMSECV = 2 %). Additionally, the effect of the transfection process on the HEK cell biochemical and metabolic features could be evaluated directly from the FT-IR spectra. Due to the high sensitivity of the technique, it was also possible to discriminate the effect of the transfection process from the transfection reagent on KEK cells, e.g., by the analysis of spectral biomarkers and biochemical and metabolic features. The present results are far beyond what any reporter gene assay or other specific probe can offer for these purposes.

Enhancing the selection of a model-based clustering with external categorical variables

In cluster analysis, it can be useful to interpret the partition built from the data in the light of external categorical variables which are not directly involved to cluster the data. An approach is proposed in the model-based clustering context to select a number of clusters which both fits the data well and takes advantage of the potential illustrative ability of the external variables. This approach makes use of the integrated joint likelihood of the data and the partitions at hand, namely the model-based partition and the partitions associated to the external variables. It is noteworthy that each mixture model is fitted by the maximum likelihood methodology to the data, excluding the external variables which are used to select a relevant mixture model only. Numerical experiments illustrate the promising behaviour of the derived criterion.

Competitiveness of chitosan-based implants

Biomaterials have been extensively developed and applied in medical devices. Among these materials, bioabsorbable polymers have attracted special attention for orthopedic applications where a transient existence of an implant can provide better results, when compared with permanent implants. Chitosan, a natural biopolymer, has generated enormous interest due to its various advantages such as biocompatibility, biodegradability and osteoconductive properties. In this paper, an assessment of the potential of a developed innovative production process of 3D solid and dense chitosan-based products for biomedical applications is performed and presented. Therefore, it starts with a brief explanation of the technology, highlighting its main features. Then, several potential applications and their markets were identified and assessed. After choosing a primary application and market, its potential as well as its uncertainties and risks were identified. A business model suggesting how to materialize the value from the application was sketched. After that, a brief description of the market as well as the identification of the main competitors and their distinctive features was made. The supply chain analysis and the go-to-market strategy were the following steps. In the end, a final recommendation based on the assessment of the information was prepared.

Quantum-based Particle Swarm Optimization Application to Studies of Aggregated Consumption Shifting and Generation Scheduling in Smart Grids

Demand response programs and models have been developed and implemented for an improved performance of electricity markets, taking full advantage of smart grids. Studying and addressing the consumers’ flexibility and network operation scenarios makes possible to design improved demand response models and programs. The methodology proposed in the present paper aims to address the definition of demand response programs that consider the demand shifting between periods, regarding the occurrence of multi-period demand response events. The optimization model focuses on minimizing the network and resources operation costs for a Virtual Power Player. Quantum Particle Swarm Optimization has been used in order to obtain the solutions for the optimization model that is applied to a large set of operation scenarios. The implemented case study illustrates the use of the proposed methodology to support the decisions of the Virtual Power Player in what concerns the duration of each demand response event.

Quality-of-service aware routing for static and mobile IPv6-based low-power and lossy sensor networks using RPL

The Internet of Things (IoT) has emerged as a paradigm over the last few years as a result of the tight integration of the computing and the physical world. The requirement of remote sensing makes low-power wireless sensor networks one of the key enabling technologies of IoT. These networks encompass several challenges, especially in communication and networking, due to their inherent constraints of low-power features, deployment in harsh and lossy environments, and limited computing and storage resources. The IPv6 Routing Protocol for Low Power and Lossy Networks (RPL) [1] was proposed by the IETF ROLL (Routing Over Low-power Lossy links) working group and is currently adopted as an IETF standard in the RFC 6550 since March 2012. Although RPL greatly satisfied the requirements of low-power and lossy sensor networks, several issues remain open for improvement and specification, in particular with respect to Quality of Service (QoS) guarantees and support for mobility. In this paper, we focus mainly on the RPL routing protocol. We propose some enhancements to the standard specification in order to provide QoS guarantees for static as well as mobile LLNs. For this purpose, we propose OF-FL (Objective Function based on Fuzzy Logic), a new objective function that overcomes the limitations of the standardized objective functions that were designed for RPL by considering important link and node metrics, namely end-to-end delay, number of hops, ETX (Expected transmission count) and LQL (Link Quality Level). In addition, we present the design of Co-RPL, an extension to RPL based on the corona mechanism that supports mobility in order to overcome the problem of slow reactivity to frequent topology changes and thus providing a better quality of service mainly in dynamic networks application. Performance evaluation results show that both OF-FL and Co-RPL allow a great improvement when compared to the standard specification, mainly in terms of packet loss ratio and average network latency. 2015 Elsevier B.V. Al

Extracting temporal and spatial distributions information about marine mucilage phenomenon based on Modis satellite images; a case study of the Tyrrhenian and the Adriatic Sea, 2010-2012

Dissertation submitted in partial fulfillment of the requirements for the Degree of Master of Science in Geospatial Technologies.

Mechanical, fatigue and wear properties of sintered Carbon Nanotube-based functionally graded materials

Tese de Doutoramento Engenharia Mecânica

Verificación Formal de Sistemas basada Formal Software Verification based on Automated Analysisen Análisis Automático.

Identificación y caracterización del problema. Uno de los problemas más importantes asociados con la construcción de software es la corrección del mismo. En busca de proveer garantías del correcto funcionamiento del software, han surgido una variedad de técnicas de desarrollo con sólidas bases matemáticas y lógicas conocidas como métodos formales. Debido a su naturaleza, la aplicación de métodos formales requiere gran experiencia y conocimientos, sobre todo en lo concerniente a matemáticas y lógica, por lo cual su aplicación resulta costosa en la práctica. Esto ha provocado que su principal aplicación se limite a sistemas críticos, es decir, sistemas cuyo mal funcionamiento puede causar daños de magnitud, aunque los beneficios que sus técnicas proveen son relevantes a todo tipo de software. Poder trasladar los beneficios de los métodos formales a contextos de desarrollo de software más amplios que los sistemas críticos tendría un alto impacto en la productividad en tales contextos. Hipótesis. Contar con herramientas de análisis automático es un elemento de gran importancia. Ejemplos de esto son varias herramientas potentes de análisis basadas en métodos formales, cuya aplicación apunta directamente a código fuente. En la amplia mayoría de estas herramientas, la brecha entre las nociones a las cuales están acostumbrados los desarrolladores y aquellas necesarias para la aplicación de estas herramientas de análisis formal sigue siendo demasiado amplia. Muchas herramientas utilizan lenguajes de aserciones que escapan a los conocimientos y las costumbres usuales de los desarrolladores. Además, en muchos casos la salida brindada por la herramienta de análisis requiere cierto manejo del método formal subyacente. Este problema puede aliviarse mediante la producción de herramientas adecuadas. Otro problema intrínseco a las técnicas automáticas de análisis es cómo se comportan las mismas a medida que el tamaño y complejidad de los elementos a analizar crece (escalabilidad). Esta limitación es ampliamente conocida y es considerada crítica en la aplicabilidad de métodos formales de análisis en la práctica. Una forma de atacar este problema es el aprovechamiento de información y características de dominios específicos de aplicación. Planteo de objetivos. Este proyecto apunta a la construcción de herramientas de análisis formal para contribuir a la calidad, en cuanto a su corrección funcional, de especificaciones, modelos o código, en el contexto del desarrollo de software. Más precisamente, se busca, por un lado, identificar ambientes específicos en los cuales ciertas técnicas de análisis automático, como el análisis basado en SMT o SAT solving, o el model checking, puedan llevarse a niveles de escalabilidad superiores a los conocidos para estas técnicas en ámbitos generales. Se intentará implementar las adaptaciones a las técnicas elegidas en herramientas que permitan su uso a desarrolladores familiarizados con el contexto de aplicación, pero no necesariamente conocedores de los métodos o técnicas subyacentes. Materiales y métodos a utilizar. Los materiales a emplear serán bibliografía relevante al área y equipamiento informático. Métodos. Se emplearán los métodos propios de la matemática discreta, la lógica y la ingeniería de software. Resultados esperados. Uno de los resultados esperados del proyecto es la individualización de ámbitos específicos de aplicación de métodos formales de análisis. Se espera que como resultado del desarrollo del proyecto surjan herramientas de análisis cuyo nivel de usabilidad sea adecuado para su aplicación por parte de desarrolladores sin formación específica en los métodos formales utilizados. Importancia del proyecto. El principal impacto de este proyecto será la contribución a la aplicación práctica de técnicas formales de análisis en diferentes etapas del desarrollo de software, con la finalidad de incrementar su calidad y confiabilidad. A crucial factor for software quality is correcteness. Traditionally, formal approaches to software development concentrate on functional correctness, and tackle this problem basically by being based on well defined notations founded on solid mathematical grounds. This makes formal methods better suited for analysis, due to their precise semantics, but they are usually more complex, and require familiarity and experience with the manipulation of mathematical definitions. So, their acceptance by software engineers is rather restricted, and formal methods applications have been confined to critical systems. Nevertheless, it is obvious that the advantages that formal methods provide apply to any kind of software system. It is accepted that appropriate software tool support for formal analysis is essential, if one seeks providing support for software development based on formal methods. Indeed, some of the relatively recent sucesses of formal methods are accompanied by good quality tools that automate powerful analysis mechanisms, and are even integrated in widely used development environments. Still, most of these tools either concentrate on code analysis, and in many cases are still far from being simple enough to be employed by software engineers without experience in formal methods. Another important problem for the adoption of tool support for formal methods is scalability. Automated software analysis is intrinsically complex, and thus techniques do not scale well in the general case. In this project, we will attempt to identify particular modelling, design, specification or coding activities in software development processes where to apply automated formal analysis techniques. By focusing in very specific application domains, we expect to find characteristics that might be exploited to increase the scalability of the corresponding analyses, compared to the general case.

Resonancia Magnética Nuclear aplicada al estudio de nuevos sistemas farmacéuticos y biológicos, complejos poliméricos y conjuntos de espines modelo. Nuclear Magnetic Resonance applied to the study of new pharmaceutical and biological systems, polymeric complexes and model spin clusters.

El presente proyecto plantea utilizar integralmente la técnica de Resonancia Magnética Nuclear en sólidos como un medio experimental que permite entender fenómenos de la física fundamental, como así también realizar aplicaciones de interés en el campo de la química, los desarrollos farmacéuticos y la biología. Novedosas técnicas experimentales serán empleadas, en conjunción con otras más tradicionales, en la caracterización de nuevas estructuras poliméricas acomplejadas a metales, membranas biológicas y compuestos de interés farmacéutico en vías de desarrollo, los cuales presentan el fenómeno de polimorfismo . Esto se llevará a cabo complementando los resultados de RMN en sólidos con técnicas tanto espectroscópicas como analíticas (Infrarrojo, Difracción de Rayos X, Calorimetría, RMN en solución) y trabajo interdisciplinario. Paralelamente al desarrollo de estos temas, profundizaremos mediante investigación básica, en la compresión de la dinámica cuántica y el surgimiento de la irreversibilidad en sistemas de espines nucleares. Observaremos en particular la generación, evolución y control de las coherencias cuánticas múltiples en sistemas cuánticos abiertos, lo cual nos da información sobre tamaño de clusters de espines. Esto permitirá la correcta implementación de secuencias de pulsos sofisticadas, como así también desarrollar nuevos métodos de medición aplicados a la caracterización estructural y a la dinámica molecular de sólidos complejos. Debemos resaltar que este proyecto está conectado con aspectos tanto básicos como aplicados de la RMN en sólidos como técnica experimental, la cual se desarrolla en el país únicamente en FaMAF-UNC. Se nutre además de trabajo multidisciplinario promoviendo la colaboración con investigadores y becarios de distintas áreas (física, química, farmacia, biología) provenientes de distintos puntos del país. Finalmente podemos afirmar que este plan impulsa la aplicación de la física básica proyectada a diferentes áreas del conocimiento, en el ámbito de la provincia de Córdoba. The aim of the present proyect is to use Nuclear Magnetic Resonance (NMR) as a complete techique that allows the understanding of fundamental physics phenomena and, at the same time, it leads to important applications in the fields of chemistry, pharmaceutical developments and biology. New experiments will be used together with traditional ones, in the characterization of new metal-polymer complexes, biological membranes and pharmaceutical compounds, some of them presenting polymorfism. NMR experiments will be complemented with diverse spectroscopic and analytical techniques: Infrared, X ray Diffraction, Thermal Analysis, solution NMR, as well as multidisciplinary investigation. Additionally, the present proyect plans to study in depth several aspects of quantum dynamics phenomena and decoherence in nuclear spin systems. The present proyect is connected with basic and applied aspects of the solid state NMR technique, developed in our country, only at FaMAF-UNC. It is is composed by multidisciplinary work and it promotes the collaboration with researchers and students coming from different fields (physics, chemistry, pharmaceutical developments, biology) and different points of our country.

Desenvolupament d'una plataforma web per a integrar serveis de neuroimatge al PIC (Port d'Informació Científica)

El projecte ha consistit en el disseny i implementació d'una arquitectura/plataforma d'integració dels serveis d'emmagatzemament i postprocessament d'imatge mèdica que oferix el grup així com la visualització, anonimització, transferència d'arxius... basat en una interfície web com a frontend de la plataforma. Els servis que requereixen interacció gràfica han estat implementats mitjançant tècniques d'exportació d'escriptori remotament a la web i altres s'han implementat per tal que funcionin amb el cluster de màquines del que disposa el PIC.

Survey of Lifestyle, Attitudes and Nutrition in Ireland. Mental Health and Social Well-being Report

SĹN 2007: Older People, Loneliness and Social Support to Mental HealthSĹN, the national Survey of Lifestyle, Attitudes and Nutrition, shows that most Irish adults have a reasonably high level of positive mental health. It is the largest national survey on positive and negative mental health and social well-being in the Irish adult population.��One finding highlights the significance of loneliness and social support to mental health. Finding reveal that 14% of respondents reported being often lonely in the last four weeks, with women, older people and respondents in lower social class groups reporting high levels of loneliness. The SĹN report indicates that being widowed and not being in paid employment are the strongest overall predictors of loneliness. Respondents who are widowed are about five times more likely to feel lonely than those who are married or cohabiting, while 17% of respondents aged 65 and over report being often lonely.��SLAN 2007 highlights the significance of loneliness and social support to mental health. It proposes community-based interventions, including community development approaches and strategies to promote community involvement as a way to tackle such social and health inequities at local level. The report also highlights the importance of implementing the recommendations of the policy document A Vision for Change. It says that protection and promotion of the future health and well-being of the Irish population requires the implementation of effective cross-sectoral policies that will help create and maintain a mentally healthy society, with consequent health, economic and social benefits for all.����SLAN is commissioned by the Department of Health and Children and involved face-to-face interviews with 10,364 respondents aged 18 years and over.��