Studies in molecular mechanics using spectroscopic data exact force field and bond in homogeneity

This thesis deals with some studies in molecular mechanic using spectroscopic data. It includes an improvement in the parameter technique for the evaluation of exact force fields, the introduction of a new and simple algebraic method for the force field calculation and a study of asymmetric variation of bonding forces along a bond.

Studies in molecular dynamics: new criteria for evaluation of intramolecular force fields

The present thesis deals with some studies in molecular dynamics using spectroscopic data. Two new approximation procedures the variable method and the average bonding energy criterion have been developed for a reliable calculation of molecular force fields and applied to several molecular species belonging to the xy2 type.

Influence of the buffer environment on the Relative Biological Effectiveness of carbon ion radiation, investigated by Scanning Force Microscopy and gel electrophoresis

This work focuses on the analysis of the influence of environment on the relative biological effectiveness (RBE) of carbon ions on molecular level. Due to the high relevance of RBE for medical applications, such as tumor therapy, and radiation protection in space, DNA damages have been investigated in order to understand the biological efficiency of heavy ion radiation. The contribution of this study to the radiobiology research consists in the analysis of plasmid DNA damages induced by carbon ion radiation in biochemical buffer environments, as well as in the calculation of the RBE of carbon ions on DNA level by mean of scanning force microscopy (SFM). In order to study the DNA damages, besides the common electrophoresis method, a new approach has been developed by using SFM. The latter method allows direct visualisation and measurement of individual DNA fragments with an accuracy of several nanometres. In addition, comparison of the results obtained by SFM and agarose gel electrophoresis methods has been performed in the present study. Sparsely ionising radiation, such as X-rays, and densely ionising radiation, such as carbon ions, have been used to irradiate plasmid DNA in trishydroxymethylaminomethane (Tris buffer) and 4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid (HEPES buffer) environments. These buffer environments exhibit different scavenging capacities for hydroxyl radical (HO0), which is produced by ionisation of water and plays the major role in the indirect DNA damage processes. Fragment distributions have been measured by SFM over a large length range, and as expected, a significantly higher degree of DNA damages was observed for increasing dose. Also a higher amount of double-strand breaks (DSBs) was observed after irradiation with carbon ions compared to X-ray irradiation. The results obtained from SFM measurements show that both types of radiation induce multiple fragmentation of the plasmid DNA in the dose range from D = 250 Gy to D = 1500 Gy. Using Tris environments at two different concentrations, a decrease of the relative biological effectiveness with the rise of Tris concentration was observed. This demonstrates the radioprotective behavior of the Tris buffer solution. In contrast, a lower scavenging capacity for all other free radicals and ions, produced by the ionisation of water, was registered in the case of HEPES buffer compared to Tris solution. This is reflected in the higher RBE values deduced from SFM and gel electrophoresis measurements after irradiation of the plasmid DNA in 20 mM HEPES environment compared to 92 mM Tris solution. These results show that HEPES and Tris environments play a major role on preventing the indirect DNA damages induced by ionising radiation and on the relative biological effectiveness of heavy ion radiation. In general, the RBE calculated from the SFM measurements presents higher values compared to gel electrophoresis data, for plasmids irradiated in all environments. Using a large set of data, obtained from the SFM measurements, it was possible to calculate the survive rate over a larger range, from 88% to 98%, while for gel electrophoresis measurements the survive rates have been calculated only for values between 96% and 99%. While the gel electrophoresis measurements provide information only about the percentage of plasmids DNA that suffered a single DSB, SFM can count the small plasmid fragments produced by multiple DSBs induced in a single plasmid. Consequently, SFM generates more detailed information regarding the amount of the induced DSBs compared to gel electrophoresis, and therefore, RBE can be calculated with more accuracy. Thus, SFM has been proven to be a more precise method to characterize on molecular level the DNA damage induced by ionizing radiations.

Impact of sward type, cutting date and conditioning temperature on mass and energy flows in the integrated generation of solid fuel and biogas from semi-natural grassland

Energy production from biomass and the conservation of ecologically valuable grassland habitats are two important issues of agriculture today. The combination of a bioenergy production, which minimises environmental impacts and competition with food production for land with a conversion of semi-natural grasslands through new utilization alternatives for the biomass, led to the development of the IFBB process. Its basic principle is the separation of biomass into a liquid fraction (press fluid, PF) for the production of electric and thermal energy after anaerobic digestion to biogas and a solid fraction (press cake, PC) for the production of thermal energy through combustion. This study was undertaken to explore mass and energy flows as well as quality aspects of energy carriers within the IFBB process and determine their dependency on biomass-related and technical parameters. Two experiments were conducted, in which biomass from semi-natural grassland was conserved as silage and subjected to a hydrothermal conditioning and a subsequent mechanical dehydration with a screw press. Methane yield of the PF and the untreated silage was determined in anaerobic digestion experiments in batch fermenters at 37°C with a fermentation time of 13-15 and 27-35 days for the PF and the silage, respectively. Concentrations of dry matter (DM), ash, crude protein (CP), crude fibre (CF), ether extract (EE), neutral detergent fibre (NDF), acid detergent fibre (ADF), acid detergent ligning (ADL) and elements (K, Mg, Ca, Cl, N, S, P, C, H, N) were determined in the untreated biomass and the PC. Higher heating value (HHV) and ash softening temperature (AST) were calculated based on elemental concentration. Chemical composition of the PF and mass flows of all plant compounds into the PF were calculated. In the first experiment, biomass from five different semi-natural grassland swards (Arrhenaterion I and II, Caricion fuscae, Filipendulion ulmariae, Polygono-Trisetion) was harvested at one late sampling (19 July or 31 August) and ensiled. Each silage was subjected to three different temperature treatments (5°C, 60°C, 80°C) during hydrothermal conditioning. Based on observed methane yields and HHV as energy output parameters as well as literature-based and observed energy input parameters, energy and green house gas (GHG) balances were calculated for IFBB and two reference conversion processes, whole-crop digestion of untreated silage (WCD) and combustion of hay (CH). In the second experiment, biomass from one single semi-natural grassland sward (Arrhenaterion) was harvested at eight consecutive dates (27/04, 02/05, 09/05, 16/05, 24/05, 31/05, 11/06, 21/06) and ensiled. Each silage was subjected to six different treatments (no hydrothermal conditioning and hydrothermal conditioning at 10°C, 30°C, 50°C, 70°C, 90°C). Energy balance was calculated for IFBB and WCD. Multiple regression models were developed to predict mass flows, concentrations of elements in the PC, concentration of organic compounds in the PF and energy conversion efficiency of the IFBB process from temperature of hydrothermal conditioning as well as NDF and DM concentration in the silage. Results showed a relative reduction of ash and all elements detrimental for combustion in the PC compared to the untreated biomass of 20-90%. Reduction was highest for K and Cl and lowest for N. HHV of PC and untreated biomass were in a comparable range (17.8-19.5 MJ kg-1 DM), but AST of PC was higher (1156-1254°C). Methane yields of PF were higher compared to those of WCD when the biomass was harvested late (end of May and later) and in a comparable range when the biomass was harvested early and ranged from 332 to 458 LN kg-1 VS. Regarding energy and GHG balances, IFBB, with a net energy yield of 11.9-14.1 MWh ha-1, a conversion efficiency of 0.43-0.51, and GHG mitigation of 3.6-4.4 t CO2eq ha-1, performed better than WCD, but worse than CH. WCD produces thermal and electric energy with low efficiency, CH produces only thermal energy with a low quality solid fuel with high efficiency, IFBB produces thermal and electric energy with a solid fuel of high quality with medium efficiency. Regression models were able to predict target parameters with high accuracy (R2=0.70-0.99). The influence of increasing temperature of hydrothermal conditioning was an increase of mass flows, a decrease of element concentrations in the PC and a differing effect on energy conversion efficiency. The influence of increasing NDF concentration of the silage was a differing effect on mass flows, a decrease of element concentrations in the PC and an increase of energy conversion efficiency. The influence of increasing DM concentration of the silage was a decrease of mass flows, an increase of element concentrations in the PC and an increase of energy conversion efficiency. Based on the models an optimised IFBB process would be obtained with a medium temperature of hydrothermal conditioning (50°C), high NDF concentrations in the silage and medium DM concentrations of the silage.

Modeling Robot Dynamic Performance for Endpoint Force Control

This research aims to understand the fundamental dynamic behavior of servo-controlled machinery in response to various types of sensory feedback. As an example of such a system, we study robot force control, a scheme which promises to greatly expand the capabilities of industrial robots by allowing manipulators to interact with uncertain and dynamic tasks. Dynamic models are developed which allow the effects of actuator dynamics, structural flexibility, and workpiece interaction to be explored in the frequency and time domains. The models are used first to explain the causes of robot force control instability, and then to find methods of improving this performance.

Trajectory and Force Control of a Direct Drive Arm

Using the MIT Serial Link Direct Drive Arm as the main experimental device, various issues in trajectory and force control of manipulators were studied in this thesis. Since accurate modeling is important for any controller, issues of estimating the dynamic model of a manipulator and its load were addressed first. Practical and effective algorithms were developed fro the Newton-Euler equations to estimate the inertial parameters of manipulator rigid-body loads and links. Load estimation was implemented both on PUMA 600 robot and on the MIT Serial Link Direct Drive Arm. With the link estimation algorithm, the inertial parameters of the direct drive arm were obtained. For both load and link estimation results, the estimated parameters are good models of the actual system for control purposes since torques and forces can be predicted accurately from these estimated parameters. The estimated model of the direct drive arm was them used to evaluate trajectory following performance by feedforward and computed torque control algorithms. The experimental evaluations showed that the dynamic compensation can greatly improve trajectory following accuracy. Various stability issues of force control were studied next. It was determined that there are two types of instability in force control. Dynamic instability, present in all of the previous force control algorithms discussed in this thesis, is caused by the interaction of a manipulator with a stiff environment. Kinematics instability is present only in the hybrid control algorithm of Raibert and Craig, and is caused by the interaction of the inertia matrix with the Jacobian inverse coordinate transformation in the feedback path. Several methods were suggested and demonstrated experimentally to solve these stability problems. The result of the stability analyses were then incorporated in implementing a stable force/position controller on the direct drive arm by the modified resolved acceleration method using both joint torque and wrist force sensor feedbacks.

Numerical comparison between Maxwell stress method and equivalent multipole approach for calculation of the dielectrophoretic force in octupolar cell traps

This work presents detailed numerical calculations of the dielectrophoretic force in octupolar traps designed for single-cell trapping. A trap with eight planar electrodes is studied for spherical and ellipsoidal particles using an indirect implementation of the boundary element method (BEM). Multipolar approximations of orders one to three are compared with the full Maxwell stress tensor (MST) calculation of the electrical force on spherical particles. Ellipsoidal particles are also studied, but in their case only the dipolar approximation is available for comparison with the MST solution. The results show that the full MST calculation is only required in the study of non-spherical particles.

The project of land restitution in Colombia: an illustration of the civilizing force of hypocrisy?

This article offers a theoretical interpretation of the dispositions on land restitution contained in the famous “Victims’ Bill”, which was debated in the Colombian Congress during the year 2008. The bill included specific mechanisms aimed at guaranteeing the restitution of land to victims of the Colombian armed conflict. At the time, the bill was endorsed by all the main political actors in the country –notably the government and the elites that support it, on the one hand, and victims’ and human rights organizations and other opposition groups, on the other–. The fact that the restitution of land to victims of the Colombian armed conflict was being considered as a serious possibility by all political actors in the country seemed to indicate the existence of a consensus among actors whose positions are ordinarily opposed, on an issue that has traditionally led to high levels of polarization. This consensus is quite puzzling, because it seems to be at odds with the interests and/or the conceptions of justice advocated by these political actors, and because the restitution of land faces enormous difficulties both from a factual and a normative point of view, which indicates that it may not necessarily be the best alternative for dealing with the issue of land distribution in Colombia. This article offers an interpretation of said consensus, arguing that it is only an apparent consensus in which the actors are actually misrepresenting their interests and conceptions of justice, while at the same time adopting divergent strategies of implementation aimed at fulfilling their true interests. Nevertheless, the article concludes that the common adherence by all actors to the principle of restorative justice might bring about its actual realization, and thus produce an outcome that, in spite (and perhaps even because) of being unintended, might substantively contribute to solving the problem of unequal land distribution in Colombia. Even though the article focuses in some detail on the specificities of the 2008 Bill, it attempts to make a general argument about the state of the discussion on how to deal with the issue of land distribution in the country. Consequently, it may still be relevant today, especially considering that a new Bill on land restitution is currently being discussed in Congress, which includes the same restitution goals as the Victims’ Bill and many of its procedural and substantive details, and which therefore seems to reflect a similar consensus to the one analyzed in the article.

Force and movement.

Es una introducción al mundo científico para los niños, con un texto sencillo y con actividades descritas paso a paso. Así, descubren que la ciencia es divertida de aprender y de interés para su vida cotidiana. Este volumen trata de los distintos tipos de fuerzas existentes para poner las cosas en movimiento: empujar, arrastrar, frenar; está dividido en cuatro secciones, cada una de ellas señalada con un triágulo de distinto color en la esquina de la página.

Can you feel the force?

Ofrece información, experiencias, preguntas y respuestas acerca de la física. En primer lugar se presenta una reseña histórica para ayudar a los estudiantes en la comprensión de la materia. En puedes sentir la fuerza, se definen algunos términos y explican las leyes de Newton. En cuál es el problema, explora imanes, y los estados de la materia, y en puede ver la luz analiza la teoría de partículas, el color, rayos electromagnéticos, y la velocidad de la luz. Hay experimentos que ayudan a explicar la materia, fricción, gravedad, la velocidad, la electricidad, la presión del aire y la presión del agua. En la sección quién es quién están los perfiles de 16 científicos, de Aristóteles a Dirac ,y sus descubrimientos. Hay un glosario.

Cost Cutting for Success: Factors Influencing Costs

Irrespective of whether an airline has high or low operating costs, a thorough knowledge and breakdown of them is vital in order for management to: • monitor performance (to check if targets / budgets are being met. If not, remedial action can be taken) • set appropriate fares and tariffs • evaluate new routes, aircraft acquisition and outsourcing opportunities

Associação entre aptidão cardiorespitratória, pré-obesidade e obesidade no 4º ano do 1º ciclo do Ensino Básico Agrupamento de Escolas Professor Armando Lucena

RESUMO: Objectivo: Face à exiguidade de estudos em Portugal nesta temática, o objectivo do estudo foi a análise entre a aptidão cardiorrespiratória (ACR), e a prevalência da pré-obesidade e obesidade em crianças do 4º ano do 1º ciclo. Método: Foi efectuada uma revisão sistemática da literatura (RSL), evocando-se estudos tranversais e de RCT, cruzando-se com resultados do estudo observacional, do Agrupamento de Escolas Professor Armando Lucena, do concelho de Mafra, distrito de Lisboa. Do estudo de RSL, e estudo observacional, fez-se a análise da verificação da associação inversa, entre a “aptidão cardiorespiratória, a pré-obesidade e obesidade”. O estudo observacional, foi transversal, incidindo sobre 143 crianças, (73 raparigas) dos 9-12 anos de idade do concelho de Mafra. Foram utilizados os pontos de corte da International Obesity Task Force (IOTF), para definir a pré-obesidade e obesidade. Registou-se o IMC e a % Massa Gorda por bioimpedância. A avaliação da ACR foi efectuada através do teste Vaivém 20 metros Fitnessgram, utilizando-se equação de Fernhall et al., (1998). Os alunos foram avaliados por questionário sobre actividade física (AF) extra-curricular (QAD, Telama et al., 1997); os pais sobre os níveis AF (IPAQ, Bauman et al., 2009) e estatuto sócio-económico (ESE). Resultados: Os resultados do estudo observacional, corroboram os de outros estudos RSL. Não houve diferenças entre géneros na prevalência de pré-obesidade e obesidade: rapazes (20.55% e 8.21%) e raparigas (34.28% e 5.71%) (p<0.176). As crianças com maior ACR têm menor IMC (p<0.01) e MG (p<0.001) e a idade não esteve associada à ACR. Os pré-obesos são na sua maioria insuficientemente activos, e os normoponderais são insuficientemente activos (p=0.033). Não houve associação entre o ESE e AF dos pais e o IMC, ACR ou QAD dos alunos. Com base nos resultados encontrados na revisão, procurou-se situar diferentes abordagens teóricas sobre a actividade física, dando ênfase principal à importância “ da promoção (acesso) da actividade física através da educação física orientada pedagogicamente em todos os ciclos de ensino. Conclusão: As crianças que tiveram maior ACR registaram menor IMC e MG, independente da idade e do sexo. Verificou-se ainda que as variáveis de ESE e AF dos pais, não está associada aos resultados da ACR, IMC e MG das crianças. ABSTRACT: Objective: Given the paucity of studies in Portugal on this theme, the goal of the study was to analyse the of cardiorespiratory fitness (CRF), and the prevalence of overweight and obesity in children attending the fourth year of primary school. Method: A systematic literature review was conducted, in which cross-cutting studies and RCT were covered and, intersected with observational results obtained, from the group of Schools Professor Armando Lucena, located in, the municipality of Mafra, Lisbon district. From the systematic review of literature (SRL), plus the observational study, the verification analysis of the inverse association between 'cardiorespiratory fitness, pre-obesity and obesity' was performed.The observational study was cross-sectional, focusing on 143 children (73 girls) of 9-12 years old. To define overweight and obesity the IOTF cutoffs were used. BMI and percentage of fat mass were recorded by means of bioelectrical impedance. The assessment was made through the CRF test shuttle Fitnessgram 20 meters, using the equation proposed by Fernhall et al., (1998). Students were assessed by questionnaire on physical activity (PA), extra-curricular PA (PAF Telama et al., 1997); parents were questioned regarding their PA levels (IPAQ, Bauman et al., 2009) and socio-economic status (SES). Results: The results of the observational study, corroborate, other SRL studies. There were no gender differences in the prevalence of overweight and obesity: men (20. 55% and 8.21%) and girls (34.28% and 5.71%) (p <0.176). Children with higher BMI have a lower CRF (p <0.01) and MG (p <0.001). Age was not observed to be associated with CRF. The pre-obese are mostly insufficiently active, and the normalweight are insufficiently active (p = 0.033). There was no association between the PA, the ESS, the parents, and the BMI, the CRF or the PAF of the students. Based on the results found in the review, different theoretical approaches regarding physical activity were. Emphasis was given to the importance of promoting the access to physical activity through pedagogically oriented physical education in all cycles of education. Conclusion: Children who had higher ACR showed lower FAT and BMI, regardless of age and sex. Furthermore, it was found that parents’ SES and PA variables are, not associated to children’s CRF, BMI and FAT.