Structure and IR Spectra of 3(5)-Aminopyrazoles and UV-induced tautomerization in argon matrix

The prototropic tautomerism in 3(5)-aminopyrazoles was investigated by matrix isolation infrared (IR) spectroscopy, supported by DFT(B3LYP)/6-311++G(d,p) calculations. In consonance with the experimental data, the calculations predict tautomer 3-aminopyrazole (3AP) to be more stable than the 5-aminopyrazole (5AP) tautomer (calculated energy difference: 10.7 kJ mol−1 ; Gibbs free energy difference: 9.8 kJ mol−1 ). The obtained matrix isolation IR spectra (in both argon and xenon matrices) were interpreted, and the observed bands were assigned to the tautomeric forms with help of vibrational calculations carried out at both harmonic and anharmonic levels. The matrix-isolated compound (in argon matrix) was then subjected to in situ broadband UV irradiation (λ > 235 nm), and the UV-induced transformations were followed by IR spectroscopy. Phototautomerization of the 3AP tautomer into the 5AP form was observed as the strongly prevalent reaction.UI0313B/QUI/2020, UI0313P/QUI/2020info:eu-repo/semantics/publishedVersio

Structural schemes for one dimension stationary equations

In this paper, we propose a new paradigm for finite differences numerical methods, based on compact schemes to provide high order accurate approximations of a smooth solution. The method involves its derivatives approximations at the grid points and the construction of structural equations deriving from the kernels of a matrix that gathers the variables belonging to a small stencil. Numerical schemes involve combinations of physical equations and the structural relations. We have analysed the spectral resolution of the most common structural equations and performed numerical tests to address both the stability and accuracy issues for popular linear and non-linear problems. Several benchmarks are presented that ensure that the developed technology can cope with several problems that may involve non-linearity.S. Clain acknowledges the financial support by Portuguese Funds through Foundation for Science and Technology (FCT) in the framework of the Strategic Funding UIDB/00324/2020. R. M. S. Pereira acknowledges the financial support by Portuguese Funds through Foundation for Science and Technology (FCT) in the framework of the Strategic Funding UIDB/04650/2020. P. A. Pereira acknowledges the financial support by Portuguese Funds through Foundation for Science and Technology (FCT) in the framework of the Strategic Funding UIDB/00013/2020. Diogo Lopes acknowledges the financial support by national funds (PIDDAC), through the FCT – Fundação para a Ciência e a Tecnologia and FCT/MCTES under the scope of the projects UIDB/05549/2020 and UIDP/05549/2020. S. Clain and R. M.Pereira acknowledge the financial support by FEDER – Fundo Europeu de Desenvolvimento Regional, through COMPETE 2020 – Programa Operacional Fatores de Competitividade, and the National Funds through FCT, project N◦. POCI-01-0145-FEDER-028118

Optimized planning of different crops in a field using optimal control in Portugal

Climate change is a proven fact. In the report of 2007 from IPCC, one can read that global warming is an issue to be dealt with urgently. In many parts of the world, the estimated rise of temperature (in a very near future) is significant. One of the most affected regions is the Iberian Peninsula, where the increasing need for water will very soon be a problem. Therefore, it is necessary that decision makers are able to decide on all issues related to water management. In this paper, we show a couple of mathematical models that can aid the decision making in the management of an agricultural field at a given location. Having a field, in which different crops can be produced, the solution of the first model indicates the area that should be used for each crop so that the profit is as large as possible, while the water spent is the smallest possible guaranteeing the water requirements of each crop. Using known data for these crops in Portugal, including costs of labour, machines, energy and water, as well as the estimated value of the products obtained, the first mathematical model developed, via optimal control theory, obtains the best management solution. It allows creating different scenarios, thus it can be a valuable tool to help the farmer/decision maker decide the crop and its area to be cultivated. A second mathematical model was developed. It improves the first one, in the sense that it allows considering that water from the rainfall can be collected in a reservoir with a given capacity. The contribution of the collected water from the rainfall in the profit obtained for some different scenarios is also shown.The authors were supported by POCI-01-0145-FEDER-006933-SYSTEC, PTDC/EEI-AUT/2933/2014, POCI-01-0145–FEDER-016858 TOCCATTA and POCI-01-0145-FEDER-028247 To Chair–funded by FEDER funds through COMPETE2020—Programa Operacional Competitividade e Internacionalizaça˜ o (POCI) and by national funds (PIDDAC) through FCT/MCTES, which is gratefully acknowledged. Financial support from the Portuguese Foundation for Science and Technology (FCT) in the framework of the Strategic Financing UID/FIS/04650/2013 is also acknowledged. The authors also thank SMARTEGOV Project (P2020 NORTE-45-2015-23) Harnessing EGOV for smart governance. Acknowledgments The authors acknowledge the Department of Mathematics, the Centre of Physics, INESC TEC, from the University of Minho, Systec—Research Center for Systems and Technologies, from the University of Porto, UNU-EGOV Portugal and LEMA-ISEP, Instituto Politécnico do Porto.info:eu-repo/semantics/publishedVersio

Numerical simulation of breast reduction with a new knitting condition

SUMMARY Breast reduction is one of the most common procedures in breast surgery. The aim of this work is to develop a computational model allowing one to forecast the final breast geometry according to the incision marking parameters. This model can be used in surgery simulators that provide preoperative planning and training, allowing the study of the errors origin in breast reduction. From the mathematical point of view this is a problem of calculus of variations with unusual boundary conditions, known as knitting conditions. The breast tissue is considered as a hyperelastic material, discretized with three-dimensional finite elements for the body whereas the skin is modelled with two-dimensional finite elements on the curved surface. Although the model is of low precision, we show that it is sufficient for a satisfactory analysis of errors frequently done during breast reduction surgery and allows to understand how to avoid or correct them

Audience Effects in Territorial Defense of Male Cichlid Fish Are Associated with Differential Patterns of Activation of the Brain Social Decision-Making Network

Animals communicate by exchanging signals frequently in the proximity of other conspecifics that may detect and intercept signals not directed to them. There is evidence that the presence of these bystanders modulates the signaling behavior of interacting individuals, a phenomenon that has been named audience effect. Research on the audience effect has predominantly focused on its function rather than on its proximate mechanisms. Here, we have investigated the physiological and neuromolecular correlates of the audience effect in a cichlid fish (Mozambique tilapia, Oreochromis mossambicus). A male was exposed to a territorial intrusion in the presence or absence of a female audience. Results showed that the presence of the female audience increased territorial defense, but elicited a lower androgen and cortisol response to the territorial intrusion. Furthermore, analysis of the expression of immediate early genes, used as markers of neuronal activity, in brain areas belonging to the social decision-making network (SDMN) revealed different patterns of network activity and connectivity across the different social contexts (i.e., audience × intrusion). Overall, these results suggest that socially driven plasticity in the expression of territorial behavior is accommodated in the central nervous system by rapid changes in functional connectivity between nodes of relevant networks (SDMN) rather than by localized changes of activity in specific brain nuclei

Fighting assessment triggers rapid changes in activity of the brain social Decision-Making network of cichlid fish

Social living animals have to adjust their behavior to rapid changes in the social environment. It has been hypothesized that the expression of social behavior is better explained by the activity pattern of a diffuse social decision-making network (SDMN) in the brain than by the activity of a single brain region. In this study, we tested the hypothesis that it is the assessment that individuals make of the outcome of the fights, rather than the expression of aggressive behavior per se, that triggers changes in the pattern of activation of the SDMN which are reflected in socially driven behavioral profiles (e.g., dominant vs. subordinate specific behaviors). For this purpose, we manipulated the perception of the outcome of an agonistic interaction in an African cichlid fish (Oreochromis mossambicus) and assessed if either the perception of outcome or fighting by itself was sufficient to trigger rapid changes in the activity of the SDMN. We have used the expression of immediate early genes (c-fos and egr-1) as a proxy to measure the neuronal activity in the brain. Fish fought their own image on a mirror for 15 min after which they were allocated to one of three conditions for the two last minutes of the trial: (1) they remained fighting the mirror image (no outcome treatment); (2) the mirror was lifted and a dominant male that had just won a fight was presented behind a transparent partition (perception of defeat treatment); and (3) the mirror was lifted and a subordinate male that had just lost a fight was presented behind a transparent partition (perception of victory treatment). Results show that these short-term social interactions elicit distinct patterns in the SDMN and that the perception of the outcome was not a necessary condition to trigger a SDMN response as evidenced in the second treatment (perception of defeat treatment). We suggest that the mutual assessment of relative fighting behavior drives these acute changes in the state of the SDMN.Fundação para a Ciência e Tecnologia-FCTinfo:eu-repo/semantics/publishedVersio

Hydrodynamics and water quality modelling in a regulated river segment: application on the instream flow definition

The aim of this paper is to present a global study on the hydrodynamics, water quality and their influence on aquatic fauna. The case study was conducted on a segment of the Lima river (North Portugal), downstream of the Touvedo dam, which was mainly constructed for hydroelectric power production.http://www.sciencedirect.com/science/article/B6VBS-4BHVGYD-7/1/7765917f49c0a6b3764cf34a8227cfc

Modelling of smart irrigation with replan and redistribution algorithms

It is a priority develop intelligent irrigation systems to save water. Using optimal control formulations and techniques, the water consumption can be made to follow more closely the hydrological needs of the crop, taking into account current weather conditions. Here, the mathematical model presented by the authors in previous publications is improved. This new model incorporates new features like the slope of the soil, the possibility to include a percentage of water losses due to runoff, and a percentage of water losses if the soil is on the field capacity. A new and efficient replan strategy is applied tacking into account the data measured from moisture sensors, to ensure that hydric needs of the crop is fulfilled. A new approach to deal with multiple irrigation points is also proposed. It allows to redistribute the available water in the case an irrigation point is not able to provide the water needed.FEDER/COMPETE/NORTE2020/POCI/FCT funds through grants [UID/EEA/-00147/20 13/UID/IEEA/00147/ 006933-SYSTEC], project, To CHAIR – [POCI-01-0145-FEDER028247] and [UPWIND - POCI-FEDER-FCT -31447]. This work was also supported by the Portuguese Foundation for Science and Technology (FCT) in the framework of the Strategic Funding [UID/FIS/04650/2019], [UIDB/00013/2020] and [UIDP/00013/2020 of CMAT-UM]

a four-year follow-up study in portuguese children

Children?s motor competence (MC) was negatively affected by the COVID-19 pandemic; however, possible chronic effects have not been studied. Therefore, the aim of this study was to examine the possible impact of the forced lack of physical activity (PA) during the COVID-19 lockdown on children?s MC two years later. The motor competence of sixty-seven healthy children (7.4?12.2 years old) was assessed using the Motor Competence Assessment (MCA). All participants completed the MCA tests at two different moments (before and after the COVID-19 lockdown), four years apart. The mean values after the COVID-19 lockdown for all participants on the subscales and on the Total MCA are lower, but no significant changes were found when controlling for gender and age (p > 0.05 in all analyses). However, a significant decrease was found in the Locomotor subscale in boys (p = 0.003). After dividing the participants into three age groups, the youngest also suffered a decrease in the Locomotor subscale (p < 0.001) and their Total MCA (p = 0.04). In addition, those participants who had a higher MC at baseline decreased their scores for the Locomotor (p < 0.001) and Manipulative (p < 0.001) subscales, and for the Total MCA (p < 0.001). In conclusion, the younger children and the more motor proficient did not fully recover from the negative effects of the pandemic lockdown after two years.4811-99FE-2ECD | Luis Paulo RodriguesN/

Dry electrodes for surface electromyography based on architectured titanium thin films

Electrodes of silver/silver chloride (Ag/AgCl) are dominant in clinical settings for surface electromyography (sEMG) recordings. These electrodes need a conductive electrolyte gel to ensure proper performance, which dries during long-term measurements inhibiting the immediate electrode’s reuse and is often linked to skin irritation episodes. To overcome these drawbacks, a new type of dry electrodes based on architectured titanium (Ti) thin films were proposed in this work. The architectured microstructures were zigzags, obtained with different sputtering incidence angles (α), which have been shown to directly influence the films’ porosity and electrical conductivity. The electrodes were prepared using thermoplastic polyurethane (TPU) and stainless-steel (SS) substrates, and their performance was tested in male volunteers (athletes) by recording electromyography (EMG) signals, preceded by electrode-skin impedance measurements. In general, the results showed that both SS and TPU dry electrodes can be used for sEMG recordings. While SS electrodes almost match the signal quality parameters of reference electrodes of Ag/AgCl, the performance of electrodes based on TPU functionalized with a Ti thin film still requires further improvements. Noteworthy was the clear increase of the signal to noise ratios when the thin films’ microstructure evolved from normal growth towards zigzag microstructures, meaning that further tailoring of the thin film microstructure is a possible route to achieve optimized performances. Finally, the developed dry electrodes are reusable and allow for multiple EMG recordings without being replaced.This work was supported by the Portuguese Foundation for Science and Technology (FCT) in the framework of the Strategic Funding UID/FIS/04650/2019 and Bilateral Project FCT/DAAD 2016/2017 “Sunshine” (No. 3340). Joel Borges acknowledges FCT for his Researcher Contract from project NANO4BIO POCI-01-0145-FEDER-032299, with FCT reference PTDC/FIS-MAC/32299/2017. Marco S. Rodrigues acknowledges FCT for his PhD Scholarship, SFRH/BD/118684/2016