CNDOL: A fast and reliable method for the calculation of electronic properties of very large systems. Applications to retinal binding pocket in rhodopsin and gas phase porphine.

Very large molecular systems can be calculated with the so called CNDOL approximate Hamiltonians that have been developed by avoiding oversimplifications and only using a priori parameters and formulas from the simpler NDO methods. A new diagonal monoelectronic term named CNDOL/21 shows great consistency and easier SCF convergence when used together with an appropriate function for charge repulsion energies that is derived from traditional formulas. It is possible to obtain a priori molecular orbitals and electron excitation properties after the configuration interaction of single excited determinants with reliability, maintaining interpretative possibilities even being a simplified Hamiltonian. Tests with some unequivocal gas phase maxima of simple molecules (benzene, furfural, acetaldehyde, hexyl alcohol, methyl amine, 2,5 dimethyl 2,4 hexadiene, and ethyl sulfide) ratify the general quality of this approach in comparison with other methods. The calculation of large systems as porphine in gas phase and a model of the complete retinal binding pocket in rhodopsin with 622 basis functions on 280 atoms at the quantum mechanical level show reliability leading to a resulting first allowed transition in 483 nm, very similar to the known experimental value of 500 nm of "dark state." In this very important case, our model gives a central role in this excitation to a charge transfer from the neighboring Glu(-) counterion to the retinaldehyde polyene chain. Tests with gas phase maxima of some important molecules corroborate the reliability of CNDOL/2 Hamiltonians.

Annales des sciences d'observation : comprenant l'astronomie, la physique, la chimie, la minéralogie, la géologie, la physiologie et l'anatomie des deux règnes, la botanique, la zoologie,les théories mathématiques ; et les principales applications de toutes ces sciences à la météorologie, à l'agriculture, aux arts et à la médecine / par MM. Saigey et Raspail

Périodicité : Mensuel

Generació d’un entorn virtual de treball per un robot Stäubli TX60

L’objectiu del treball és emular virtualment l’entorn de treball del robot Stäubli Tx60 quehi ha al laboratori de robòtica de la UdG (dins les possibilitats que ofereix el software adquirit).Aquest laboratori intenta reproduir un entorn industrial de treball en el qual es realitzal’assemblatge d’un conjunt de manera cent per cent automatitzada.En una primera fase, s’ha dissenyat en tres dimensions tot l’entorn de treball que hi hadisponible al laboratori a través del software CAD SolidWorks. Cada un dels conjuntsque conformen l’estació de treball s’ha dissenyat de manera independent.Posteriorment s’introdueixen tots els elements dissenyats dins el software StäubliRobotics Suite 2013. Amb tot l’anterior, cal remarcar que l’objectiu principal del treball consta de duesetapes. Inicialment es dissenya el model 3D de l’entorn de treball a través del software SolidWorks i s’introdueix dins el software Stäubli Robotics Suite 2013. Enuna segona etapa, es realitza un manual d’ús del nou software de robòtica

Competitor comparison: variable speed drives in pumping applications

As the world’s energy demand is increasing, a durable solution to control it is to improve the energy efficiency of the processes. It has been estimated that pumping applications have a significant potential for energy savings trough equipment or control system changes. For many pumping application the use of a variable speed drive as a process control element is the most energy efficient solution. The main target of this study is to examine the energy efficiency of a drive system that moves the pump. In a larger scale the purpose of this study is to examine how the different manufacturers’ variable speed drives are functioning as a control device of a pumping process. The idea is to compare the drives from a normal pump user’s point of view. The things that are mattering for the pump user are the efficiency gained in the process and the easiness of the use of the VSD. So some thought is given also on valuating the user-friendliness of the VSDs. The VSDs are compared to each other also on the basis of their life cycle energy costs in different kind of pumping cases. The comparison is made between ACS800 from ABB, VLT AQUA Drive from Danfoss, NX-drive from Vacon and Micromaster 430 from Siemens. The efficiencies are measured in power electronics laboratory in the Lappeenranta University of Technology with a system that consists of a variable speed drive, an induction motor with dc-machine, two power analyzers and a torque transducer. The efficiencies are measured as a function of a load at different frequencies. According to measurement results the differences between the measured system efficiencies on the actual working area of pumping are on average few percent units. When examining efficiencies at the whole range of different loads and frequencies, the differences get bigger. At low frequencies and loads the differences between the most efficient and the least efficient systems are at the most about ten percent units. At the most of the tested points ABB’s drive seem to have slightly better efficiencies than the other drives.

Deinking flotation of recycled linerboard for food packaging applications

Brown packaging linerboard, made entirely from recovered pulp, was subjected to deinking flotation for evaluating the possible improvements in its chemical, optical and mechanical properties. The increase in the rate of recovered paper utilisation, along with the tendency towards lower basis weights, in the packaging paper production, has created a growing need for the utilisation of secondary fibers of improved quality. To attain better quality fibers, flotation deinking of brown grades is being considered, along with the addition of primary fibers to recovered paper furnish. Numerous conducted studies, in which the flotation technology was used in the treatment of brown grades, support this idea. Most of them show that the quality of fibers is improved after flotation deinking, resulting in higher mechanical properties of the deinked handsheets and in lower amounts of chemical contaminants. As to food and human health safety, packaging paper has to meet specific requirements, to be classified as suitable for its direct contact with foods. Recycled paper and board may contain many potential contaminants, which, especially in the case of direct food contact, may migrate from packaging materials into foodstuffs. In this work, the linerboard sample selected for deinking was made from recycled fibers not submitted previously to chemical deinking flotation. Therefore, the original sample contained many noncellulosic components, as well as the residues of printing inks. The studied linerboardsample was a type of packaging paper used for contact with food products that are usually peeled before use, e.g. fruits and vegetables. The decrease in the amount of chemical contaminants, after conducting deinking flotation, was evaluated, along with the changes in the mechanical and optical properties of the deinked handsheets. Food contact analysis was done on both the original paper samples and the filter pads and handsheets made before and after deinking flotation. Food contact analysis consisted of migration tests of brightening agents, colorants, PCPs, formaldehydes and metals. Microbiological tests were also performed to determine the possible transfer of antimicrobial constituents

Fabrication technology and applications of fiber Bragg gratings

In this thesis theoretical and technological aspects of fiber Bragg gratings (FBG) are considered. The fabrication of uniform and chirped fiber Bragg gratings using phase mask technique has been exploited throughout this study. Different requires of FBG inscription were considered and implemented experimentally to find economical and effective procedure. The hydrogen loading was used as a method for enhancement the photosensitivity of the fiber. The minimum loading time for uniform and chirped fiber Bragg gratings was determined as 3 days and 7 days at T = 50°C and hydrogen pressure 140 bar, respectively. The post-inscription annealing was considered to avoid excess losses induced by the hydrogen. The wavelength evolution during annealing was measured. The strain and temperature sensor application of FBG was considered. The wavelength shifts caused by tension and temperature were studied for both uniform and chirp fiber Bragg gratings.

Dual-Energy CT: Basic Principles, Technical Approaches, and Applications in Musculoskeletal Imaging (Part 1).

In recent years, technological advances have allowed manufacturers to implement dual-energy computed tomography (DECT) on clinical scanners. With its unique ability to differentiate basis materials by their atomic number, DECT has opened new perspectives in imaging. DECT has been used successfully in musculoskeletal imaging with applications ranging from detection, characterization, and quantification of crystal and iron deposits; to simulation of noncalcium (improving the visualization of bone marrow lesions) or noniodine images. Furthermore, the data acquired with DECT can be postprocessed to generate monoenergetic images of varying kiloelectron volts, providing new methods for image contrast optimization as well as metal artifact reduction. The first part of this article reviews the basic principles and technical aspects of DECT including radiation dose considerations. The second part focuses on applications of DECT to musculoskeletal imaging including gout and other crystal-induced arthropathies, virtual noncalcium images for the study of bone marrow lesions, the study of collagenous structures, applications in computed tomography arthrography, as well as the detection of hemosiderin and metal particles.

Diseño del controlador ”fuzzy” de un robot autónomo, a través de algoritmos genéticos

Creació d’un sistema format per un algoritme genètic que permeti dissenyar de forma automática, les dades dels valors lingüístics d’un controlador fuzzy, per a un robot amb tracció diferencial. Les dades que s’han d’obtenir han de donar-li al robot, la capacitat d’arribar a un destí, evitant els obstacles que vagi trobant al llarg del camí

Dual-Energy CT: Basic Principles, Technical Approaches, and Applications in Musculoskeletal Imaging (Part 2).

In recent years, technological advances have allowed manufacturers to implement dual-energy computed tomography (DECT) on clinical scanners. With its unique ability to differentiate basis materials by their atomic number, DECT has opened new perspectives in imaging. DECT has been successfully used in musculoskeletal imaging with applications ranging from detection, characterization, and quantification of crystal and iron deposits, to simulation of noncalcium (improving the visualization of bone marrow lesions) or noniodine images. Furthermore, the data acquired with DECT can be postprocessed to generate monoenergetic images of varying kiloelectron volts, providing new methods for image contrast optimization as well as metal artifact reduction. The first part of this article reviews the basic principles and technical aspects of DECT including radiation dose considerations. The second part focuses on applications of DECT to musculoskeletal imaging including gout and other crystal-induced arthropathies, virtual noncalcium images for the study of bone marrow lesions, the study of collagenous structures, applications in computed tomography arthrography, as well as the detection of hemosiderin and metal particles.

Statistical hypothesis testing and common misinterpretations: should we abandon p-value in forensic science applications?

Many people regard the concept of hypothesis testing as fundamental to inferential statistics. Various schools of thought, in particular frequentist and Bayesian, have promoted radically different solutions for taking a decision about the plausibility of competing hypotheses. Comprehensive philosophical comparisons about their advantages and drawbacks are widely available and continue to span over large debates in the literature. More recently, controversial discussion was initiated by an editorial decision of a scientific journal [1] to refuse any paper submitted for publication containing null hypothesis testing procedures. Since the large majority of papers published in forensic journals propose the evaluation of statistical evidence based on the so called p-values, it is of interest to expose the discussion of this journal's decision within the forensic science community. This paper aims to provide forensic science researchers with a primer on the main concepts and their implications for making informed methodological choices.

Population ageing and ICT: An exploratory review of technology innovation trough digital applications

The multidimensional process of physical, psychological, and social change produced by population ageing affects not only the quality of life of elderly people but also of our societies. Some dimensions of population ageing grow and expand over time (e.g. knowledge of the world events, or experience in particular situations), while others decline (e.g. reaction time, physical and psychological strength, or other functional abilities like reduced speed and tiredness). Information and Communication Technologies (ICTs) can help elderly to overcome possible limitations due to ageing. As a particular case, biometrics can allow the development of new algorithms for early detection of cognitive impairments, by processing continuous speech, handwriting or other challenged abilities. Among all possibilities, digital applications (Apps) for mobile phones or tablets can allow the dissemination of such tools. In this article, after presenting and discussing the process of population ageing and its social implications, we explore how ICTs through different Apps can lead to new solutions for facing this major demographic challenge.

Control remoto del robot ABB IRB 120 por tecnología Wifi

Durante toda la evolución de la tecnología, se han empleado aparatos interconexionados por cables. Los cables limitan la libertad de movimiento del usuario y pueden captar interferencias entre ellos si la red de cableado es elevada. Mientras avanzaba la tecnología inalámbrica, se ha ido adaptando al equipamiento electrónico a la vez que se iban haciendo cada vez más pequeños. Por esto, se impone la necesidad de utilizarlos como controles a distancia sin el empleo de cables debido a los inconvenientes que estos conllevan. El presente trabajo, pretende unificar tres tecnologías que pueden tener en el futuro una gran afinidad. · Dispositivos basados en el sistema Android. Desde sus inicios, han tenido una evolución meteórica. Se han ido haciendo cada vez más rápidos y mejores. · Sistemas inalámbricos. Los sistemas wifi o bluetooth, se han ido incorporando a nuestras vidas cada vez más y están prácticamente en cualquier aparato. · Robótica. Cualquier proceso de producción incorpora un robot. Son necesarios para hacer muchos trabajos que, aunque el hombre lo puede realizar, un robot reduce los tiempos y la peligrosidad de los procesos. Aunque las dos primeras tecnologías van unidas, ¿quién no tiene un teléfono con conexión wifi y bluetooth?, pocos diseños aúnan estos campos con la Robótica. El objetivo final de este trabajo es realizar una aplicación en Android para el control remoto de un robot, empleando el sistema de comunicación inalámbrico. La aplicación desarrollada, permite controlar el robot a conveniencia del usuario en un entorno táctil/teledirigido. Gracias a la utilización de simulador en ambos lenguajes (RAPID y Android), ha sido posible realizar la programación sin tener que estar presente ante el robot objeto de este trabajo. A través de su progreso, se ha ido evolucionando en la cantidad de datos enviados al robot y complejidad en su procesamiento, a la vez que se ha mejorado en la estética de la aplicación. Finalmente se usó la aplicación desarrollada con el robot, consiguiendo con éxito que realizara los movimientos que eran enviados con la tablet programada.

Voting advice applications : impact on voting decisions in the 2011 Swiss national elections

In most democracies voting Advice Applications (VAAs) advising citizens which candidate or party they should vote for become more and more popular. It is therefore crucial to know more about the functioning and the effects of such tools. After some general remarks about the spread of these tools and their possible effects gathered so far in various studies, this paper presents the latest results from a research conducted in the course of the 2011 Swiss national elections. They confirm that VAAs can lead to better informed voters and are likely to have a positive impact on electoral turnout. Additionally it can be shown that the Swiss VAA smartvote made voters change their voting intention and that they voted for a different party. This was particularly advantageous for the Green Liberal Party. At the moment, only a minority of voters rely on the voting recommendation by smartvote. This might change dramatically with the introduction of e-voting. Once people can vote electronically, there are hardly any possibilities to prevent voters from transferring their selection of candidates based on the recommendation given by a VAA into the official electronic ballot paper. If this is possible, e-voting will become more popular than postal voting.