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A molecular dynamics deposition model has been used to simulate the growth of rare gas matrices doped with atoms of the group 12 elements zinc, cadmium and mercury. This study investigates the sites occupied by Zn, Cd and Hg metal atoms when isolated in the solid rare gases. To probe the results, the resonance 1 P 1 ← 1 S 0 transitions of the matrix-isolated metal atoms were calculated and compared with the recorded spectra of the M/RG solids. The theoretical spectroscopy obtained in this work was generated using the molecular dynamics with quantum transitions method. In Ne matrices the metal atoms preferably occupy tetra- and hexa-vacancy sites while in the case of Xe matrices, only the single vacancy site is formed. For Ar and Kr matrices Zn but especially Cd can be trapped in tetra- and hexa-vacancy sites in addition to single-vacancy sites, while Hg atoms show exclusive occupancy in single vacancy sites.A molecular dynamics deposition model has been used to simulate the growth of rare gas matrices doped with atoms of the group 12 elements zinc, cadmium and mercury. This study investigates the sites occupied by Zn, Cd and Hg metal atoms when isolated in the solid rare gases. To probe the results, the resonance 1 P 1 ← 1 S 0 transitions of the matrix-isolated metal atoms were calculated and compared with the recorded spectra of the M/RG solids. The theoretical spectroscopy obtained in this work was generated using the molecular dynamics with quantum transitions method. In Ne matrices the metal atoms preferably occupy tetra- and hexa-vacancy sites while in the case of Xe matrices, only the single vacancy site is formed. For Ar and Kr matrices Zn but especially Cd can be trapped in tetra- and hexa-vacancy sites in addition to single-vacancy sites, while Hg atoms show exclusive occupancy in single vacancy sites.

A deposition model to simulate the growth of doped rare gas crystals is used. The study involves organic molecules with a single intramolecular hydrogen bond such as malonaldehyde, 2chloromalonaldehyde and acetylacetone as impurities. Different trapping sites were obtained depending on the rare gas properties for a given impurity, and depending on the molecular size and shape for a given crystal. Simulations were carried out by using classical molecular dynamics methods including an anharmonic thermal correction, to take into account the zero point movement of the crystal. The results are correlated to spectroscopic data previously achieved for these systems by steady state IR spectroscopy. Для імітації росту допованих кристалів інертного газу використана модель осадження. В якості домішок розглянуто органічні молекули з одним внутрішньомолекулярним водневим зв'язком: малональдегід, 2-хлормалональдегід та ацетилацетон. Залежно від властивостей кристала інертного газу, а також розмірів й форм молекул домішок отримано характеристики різних «пасток». Моделювання проводилося з використанням методів класичної молекулярної динаміки, включаючи ангармонічне наближення, з урахуванням нульових коливань кристала. Результати корелюють з отриманими раніше для цих систем даними ІЧ-спектроскопії. Для имитации роста допированных кристаллов инертного газа использована модель осаждения. В качестве примесей рассмотрены органические молекулы с одной внутримолекулярной водородной связью: малональдегид, 2-хлормалональдегид и ацетилацетон. В зависимости от свойств кристалла инертного газа, а также размеров и форм молекул примесей получены характеристики различных «ловушек». Моделирование проводилось с использованием методов классической молекулярной динамики, включая ангармоническое приближение, с учетом нулевых колебаний кристалла. Результаты коррелируют с полученными ранее для этих систем данными ИК-спектроскопии.

This research was partially supported with the financial aid conceded to the "Psicologia de la Salud/Medicina Conductual" Research Group (CTS-267) by the Junta de Andalucia (Spain)., Based on the transactional and salutogenic perspectives, we explored individual profiles that integrate psychosocial factors and compositional elements of the built home environment. Adults with different socio-demographic characteristics completed several self-report measures on psychological factors (personality traits, self-efficacy, mental health, and happiness) and architectural elements constituting the ideal home environment. Adopting an individual-centered perspective, three distinct intra-individual psycho-architectural (person-environment) profiles were found with different compositional preferences and psychosocial characteristics in terms of functioning, health, and well-being: endopathic (characterized by higher levels of psychosocial resources and well-being indicating a highly adapted and successful profile, and architectural preferences corresponding to their identities and experiences—expression through spaces), assimilative (characterized by average levels in all regulatory parameters indicating moderately adaptive individuals, and architectural preferences of spaces created in interactive processes—introjection of spaces), and additive individuals (characterized by a comparatively dysfunctional, poorer psychosocial profile, and architectural preferences in line with provoking a restorative effect—change with spaces). An awareness of the psychosocial features of the users for whom the homes are built can help in designing spaces to inhabit that are adapted to them for an enhancement of their overall well-being. Therefore, a better understanding of the interconnections between psychology and architecture will help in designing healthy spaces., Junta de Andalucia European Commission CTS-267

Correction for ‘Quantum tunneling dynamical behaviour on weakly bound complexes: the case of a CO2–N2 dimer’ by Miguel Lara-Moreno et al., Phys. Chem. Chem. Phys., 2019, 21, 3550–3557, DOI: 10.1039/c8cp04465a.

There is growing evidence on the relevance of self-efficacy for well-being and functioning among individuals with psychotic disorders, but specific self-efficacy for coping with stress has rarely been investigated. This study explored the outcomes of an intervention for the improvement of coping resources based on a training in coping skills and coping with stress self-efficacy (CSSE). Fourteen adult volunteers who were diagnosed with schizophrenia (n=12) or schizoaffective disorder (n=2) were matched in clinical and sociodemographic characteristics and randomly assigned to the study groups. The intervention group received the training along with their pharmacological therapy; the control group received their prescribed drug therapy. Participants completed self-reports on CSSE, perceived successful daily functioning based on coping skills, and clinical status (BPRS-E). Trained patients showed a significant increase in CSSE and reported greater successful functioning status, and significant improvements in their clinical status were also observed. All these enhancements remained at 3-month and 6-month follow-ups. Control participants showed no significant changes. Moreover, the intervention condition interacted with CSSE and perceived coping functioning in explaining improvements in clinical status: in the treatment group, greater CSSE translated into enhanced daily functioning, and this improvement predicted better clinical status. These findings stress the relevance of promoting coping resources in psychotic disorders and provide preliminary evidence for the potential benefits of CSSE.

Este trabajo tiene como propósito realizar la evaluación ecotoxicológica de un efluente acuoso de Petróleos de Venezuela S.A. (PDVSA) tratado con procesos de oxidación avanzada (POA) fotoquímico solar (fotoFenton-like y Fotocatálisis combinado). Se caracterizó la muestra de agua a través de mediciones como: pH, conductividad, Demanda Química de Oxígeno (DQO); hidrocarburos totales de petróleo (HTP), sulfuro, sulfatos y otros iones por Cromatografía Iónica (IC). Posteriormente, se identificaron las especies orgánicas e iones mediante Cromatografía de Gases Acoplada a Masa (GC-MS). Se realizó una simulación en el laboratorio de las condiciones del biorreactor de lodo activado de una planta de tratamiento de aguas residuales. Las pruebas ecotoxicológicas estáticas con Poecilia reticulata se realizaron tomando en cuenta la norma USEPA OPPTS 850.1075 (1996). Como resultado, al aplicar los POA con radiación solar, se obtuvo una reducción del 88.95% de la DQO y 100% para los HTP, así como una conversión de sulfuro a sulfato del 96.95%. La simulación del biorreactor en el laboratorio permitió valores de rendimiento del 88.89% y con la evaluación ecotoxicológica se obtuvo una LC50 de 0.26%. La combinación de los POA y la oxidación biológica redujo la materia orgánica en un 98.77% con un LC50 no calculable. Se concluye que con la combinación de las técnicas de POA y oxidación biológica se obtienen efluentes inocuos para los organismos acuáticos del ecosistema circundante.

Entrada en el Blog "La cuadratura del círculo" del périodico online elDiario.es enlace https://www.eldiario.es/andalucia/la-cuadratura-del-circulo/descontaminando-medio-ambiente_132_7904241.html

Wildlife management regulations for exploited species often aim to manipulate harvest levels in order to avoid unsustainable levels of exploitation. For such regulations to be effective the size of the harvest needs to respond to changes in those regulatory measures. The European turtle-dove is a widespread migratory quarry species of conservation concern for which recent levels of hunting in Western Europe are considered unsustainable. We describe temporal and spatial variation in the hunting of this species across Spain, the country with the largest harvest in Europe, after reducing biases inherent in the official Government statistics. We also assess whether changes in hunting policy regulations (the number of permitted hunting days, the start date of the hunting season and daily quotas imposed on hunters) have been effective in limiting the numbers of turtle doves harvested. Official national government harvest statistics under-estimated harvest reported by hunters by an average of 38% during 2007–2009 due to information gaps and underreporting, but this problem subsequently declined and was negligible by 2017. The density of shot birds was highest in the southwest of the country. None of the three regulatory measures had any detectable impact on reported provincial harvest, indicating that the main policy mechanisms employed by the Spanish hunting authorities to manage hunting have been ineffective. Our findings highlight the continued need of accurate measures of harvest and of developing and deploying effective means of managing the harvest of quarry species, especially those with unfavorable conservation status., This study is part of a project funded by Royal Society for the Protection of Birds (RSPB/Birdlife), UK (UCTR160232).

Supplemental material, sj-docx-1-sci-10.1177_00368504211056818 for Training coping skills and coping with stress self-efficacy for successful daily functioning and improved clinical status in patients with psychosis: A randomized controlled pilot study by D��bora Godoy Izquierdo and Mar��a Luisa V��zquez P��rez, Raquel Lara Moreno, Juan F Godoy Garc��a in Science Progress

Contains fulltext : 244860.pdf (Publisher’s version ) (Open Access)

4 páginas.- 1 figura.-. 1 tabla.- 7 referencias.- Comunicación oral Online presentada en el Congreso El suelo: clave para una gestión ambiental sostenible en un escenario de cambio global. IX Simposio sobre Control de la Degradación y Recuperación de Suelos CONDEGRES 2021, celebrado entre los días 24 y 25 de mayo de 2021, El fenantreno (PHE) es un compuesto químico que pertenece a la familia de los Hidrocarburos Aromáticos Policíclicos (PAHs en inglés). Estos compuestos generan una gran preocupación debido a su ubicuidad en el medio ambiente, su resistencia a la biodegradación, su bioacumulación y su elevada toxicidad. En este trabajo se aborda la aplicación en cinco suelos contaminados artificialmente con PHE de técnicas de biorrecuperación encaminadas a conseguir la mineralización del contaminante: i) bioaumento, inoculando Stenotrophomas maltophilia CPHE1, cepa aislada de un suelo con uso industrial mediante cultivos de enriquecimiento; ii) bioestimulación, aplicando una solución de micronutrientes con el fin de estimular a la microbiota endógena de los suelos; iii) adición de 2-hidroxipropil-β-ciclodextrina (HPBCD), capaz de mejorar la solubilidad de PHE en agua a través de la formación de un complejo de inclusión. A partir de los resultados obtenidos se concluye que en cuatro de los suelos el bioaumento con la cepa bacteriana resultó suficiente para alcanzar máximos de mineralización del 33.5, 59.9, 65.3 y 75% durante el tiempo de ensayo (121 días). Sin embargo, en el quinto suelo el uso de HPBCD fue lo que causó la máxima mineralización de PHE, alcanzando el 59% de mineralización al final del periodo de incubación. Ello indica la importancia de seleccionar una buena estrategia de biorrecuperación basada en cada tipo de suelo y contaminante., Ministerio de Ciencia, Innovación y Universidades, Proyecto CTM2017-82472-C2-1-R (cofinanciado por FEDER).

In the present work, a flash-PEO coating is developed on AZ31B alloy in a combination of silicate, phosphate, and fluoride based electrolyte in order to offer a green alternative to chromate conversion coatings. Multilevel active protection is achieved through synergetic combination of self-sealing effect of PEO coating itself and active inhibition provided by an organic inhibitor impregnated in PEO pores in a post-treatment step. The results indicate that flash-PEO coatings, loaded with organic corrosion inhibitors, can be recommended for exploitation on industrial level as an equally effective corrosion protection system alternative to CCC for paint-bearing and paint-free applications.

Conflicts between the interests of biodiversity conservation and other human activities pose a major threat to natural ecosystems and human well-being, yet few methods exist to quantify their intensity and model their dynamics. We develop a categorization of conflict intensity based on the curve of conflict, a model originally used to track the escalation and deescalation of armed conflicts. Our categorization assigns six intensity levels reflecting the discourse and actions of stakeholders involved in a given conflict, from coexistence or collaboration to physical violence. Using a range of case studies, we demonstrate the value of our approach in quantifying conflict trends, estimating transition probabilities between conflict stages, and modeling conflict intensity as a function of relevant covariates. By taking an evidence-based approach to quantifying stakeholder behavior, the proposed framework allows for a better understanding of the drivers of conservation conflict development across a diverse range of socioecological scenarios., JJC and NB were supported by funding from the European Research Council (ERC) under the European Union's H2020/ERC grant agreement no. 679651 (ConFooBio). HH was supported by ERC grant no. 694640 (ViEWS), ZBH by the UK Natural Environment Research Council (NE/L002558/1), and SCT by scholarships from CONACYT and the Foley-Béjar fund at Balliol College.

The predissociation spectra of the 35Cl-(H2) and 35Cl-(D2) complexes are determined within an accurate quantum approach and compared to those recently measured in an ionic trap at 8 K and 22 K. The calculations are performed using an existing three-dimensional potential energy surface. A variational approach is used for the accurate quantum calculations of the rovibrational bound states. Several methods are compared for the search and the characterization of the resonant states. A good agreement between the calculated and measured spectra is obtained, despite a slight shift to the red of the calculated spectra. The comparison shows that only the ortho or para contribution is observed in the measured 35Cl-(H2) or 35Cl-(D2) spectrum, respectively. Quantum numbers are assigned to the rovibrational resonant states. It demonstrates that the main features observed in the measured predissociation spectra correspond to a progression in the intermonomer vibrational stretching mode.

Despite of being scarce, evidence is growing on the existence of a group of overweight and obese individuals who do not consider their weight a risk factor for disease and who associate their weight and body with health, vigor, beauty and well-being. Consequently, they manifest a desire to maintain or even increase their weight. We propose an attempt of nomenclature, Oberexia, for this new social reality, and we describe its main characteristics and present empirical observational findings supporting the existence of this condition. The aim of this study was to explore the prevalence and characteristics of Oberexia in a national sample of Spanish 16 to 60-years-old adults. Perceptions of body weight/size/shape and composition, and body satisfaction were assessed in overweight and obese adults through silhouettes, questions and discrepancies. One in ten of the participants self-perceived their body as normal in weight or size. A total of 6.5% wanted to have overweight or obese bodies. A case-to-case analysis revealed that 4.2% of the participants wanted to maintain their appearance, and 1.8% wanted a body with greater weight. All these findings are related to fat mass instead of muscle mass. Our results support the existence of a subgroup of overweight and obese individuals who differ from the traditional subgroup of individuals with excess weight who are dissatisfied with their body. We encourage to explore the outcomes on health and the possible clinical implications of this condition. RESUMEN Aunque escasa, existe evidencia creciente sobre la existencia de un grupo de personas con sobrepeso y obesidad que no consideran su exceso de peso un factor de riesgo para la enfermedad y asocian su peso y su cuerpo con salud, vigor, belleza y bienestar. Como consecuencia, manifiestan el deseo mantener o incluso incrementar su peso. Realizamos una propuesta de nomenclatura para esta realidad social, Oberexia, describimos sus principales características y presentamos resultados empíricos observacionales que apoyan la existencia de esta condición. Nuestro objetivo fue explorar la prevalencia y características de la Oberexia en una muestra nacional de adultos españoles de 16 a 60 años. Las percepciones de peso/tamaño/forma y composición corporal de personas con sobrepeso y obesidad y su satisfacción corporal fueron evaluadas utilizando siluetas, preguntas y discrepancias. Uno de cada diez participantes percibió su cuerpo como normal en términos de peso y tamaño. Un 6.5% de los participantes con exceso de peso quería tener cuerpos con sobrepeso u obesidad. Un análisis caso-a-caso reveló que el 4.2% de los participantes deseaba mantener su apariencia, y el 1.8% deseaba aumentar de peso. Un 3% de los participantes podrían ser casos de Oberexia. Estos hallazgos se refieren a masa grasa y no a masa muscular. Nuestros resultados apoyan la existencia de un subgrupo de personas con exceso de peso que difieren del tradicional subgrupo de individuos obesos que se encuentran insatisfechos con su cuerpo. Es momento de explorar las consecuencias para la salud de la Oberexia y las posibles implicaciones clínicas de esta condición. RESUMO Apesar de escassas, crescem as evidências sobre a existência de um grupo de pessoas com sobrepeso e obesidade que não consideram o excesso de peso um fator de risco para a doença e associam seu peso e corpo com saúde, vigor, beleza e bem-estar. Consequentemente, eles manifestam o desejo de manter ou mesmo aumentar seu peso. Fizemos uma proposta de nomenclatura para essa realidade social, Oberexia, descrevemos suas principais características e apresentamos resultados empíricos observacionais que sustentam a existência dessa condição. O objetivo deste estudo foi explorar a prevalência e as características de Oberexia em uma amostra nacional de adultos espanhóis de 16 a 60 anos. As percepções de peso/tamanho/forma e composição corporal de pessoas com sobrepeso e obesidade e sua satisfação corporal foram avaliadas por meio de silhuetas, perguntas e discrepâncias. Um em cada dez participantes percebeu seu corpo como normal em termos de peso ou tamanho. Um 6.5% dos participantes com excesso de peso desejava ter corpos com sobrepeso ou obesidade. Uma análise caso-a-caso revelou que 4.2% dos participantes queriam manter a aparência e 1.8% desejavam ganhar peso. Un 3% dos participantes poderia ser casos de Oberexia. Todos esses achados referem-se à massa gorda e não à massa muscular. Nossos resultados confirmam a existência de um subgrupo de indivíduos com sobrepeso e obesidade que diferem do subgrupo tradicional de indivíduos com excesso de peso insatisfeitos com seu corpo. É momento de explorar as consequências para a saúde de a Oberexia e as possíveis implicações clínicas dessa condição.

Although previous evidence suggests that happiness is lower among individuals with obesity, research on the correlates of subjective well-being (SWB) is warranted to increase our knowledge. We aim to explore excess weight (i.e., measured and self-reported body mass index (BMI)), body image and satisfaction, self-stigma, positivity, and happiness among Spanish adults with overweight or obesity. We further aim to investigate the predictors of SWB in this sample. A convenience sample of 100 individuals with excess weight completed self-reports on the study variables and were weighed and their height measured. On average, the participants reported body perceptions revealing minor excessive weight, moderate body satisfaction, low-to-moderate weight-related stigma, and elevated positivity and happiness. BMI and gender/sex independently affected these variables, but there were no significant interaction effects. Furthermore, individuals with overweight or obesity with higher body satisfaction and elevated positivity were more likely to report being happy, independent of their age, gender/sex, weight, and weight-related stigma. Mediation effects were found for body satisfaction and positivity in the relationship between weight and happiness. Moreover, positive orientation suppressed the pervasive influence of stigma on SWB. Our findings confirm the key role of body image dimensions and weight-related stigma for happiness and add support to the relevance of positivity for overall well-being of individuals with excess weight. These results may inform obesity management actions focused on inclusive aesthetic models, combating social stigmatization and enhancing positivity for a flourishing and fulfilling life

International audience; Since their recent detection in the interstellar medium, anions have raised the question of their possible mechanisms of formation, destruction and excitation. This requires knowledge of their interaction with the most abundant interstellar species. In the present work, a four dimensional rigid rotor model of the potential energy surface is developed for the collision of C 3 N À with H 2. Ab initio calculations are performed with explicitly-correlated coupled-cluster theory via CCSD(T)-F12/aug-cc-pVTZ. Two linear equilibrium structures are found, different in the orientation of C 3 N À. Two more equilibrium structures, symmetrically equivalent, are obtained by the permutation of H atoms. The vibrational dynamics is mainly controlled by the considerable difference between the two bending frequencies that correspond to the hindered rotations of C 3 N À and H 2. This arises from the potential energy surface which is soft for rotation of C 3 N À and stiff for rotation of H 2 , and also from the large difference in mass between both monomers. Although a high potential barrier prevents the rotation of H 2 , a significant tunneling effect is observed which causes a splitting in the degenerate energy levels. On the contrary, the rotation of C 3 N À is allowed since the energy of the saddle points is lower than the energy of the bound states, but the wavefunctions remain localized around each linear structure unless a large excitation energy is available.

Designing evidence-based policies that regulate harvest levels is essential to avoid unsustainable hunting. This requires a good understanding of the relationship between bag sizes and regulatory mechanisms of harvest, and particularly of how these mechanisms are implemented locally and how they vary between game estates. The European Turtle-dove (Streptopelia turtur) has decreased by 30-49% since the late 1990s. The three main identified threats for the species are habitat loss, illegal killing and unsustainable legal hunting. We assessed how turtle dove estate-level harvest varies in relation to hunter density, number of hunting days, the adopted hunting method, game management intensity and the economic investment of the estate. Additionally, we assessed whether estate-level harvest had declined concomitantly with the population decline, and whether trends had been similar in relation to hunting method. We analysed Hunting Management Plans and Annual Hunting Reports of several thousand estates in central Spain, one of the main breeding and hunting areas of the species. Annual estate harvest was positively associated with hunter density, and was higher on estates that offered fixed-position hunting compared to those that only provided walked-up shooting. Importantly, these decisions are made by managers at the estate level and are not directly regulated by policy. We also found that more turtle doves are harvested on estates that invest more money in management, suggesting that the socioeconomic characteristics of the estate also influence local decisions on harvest intensity. Average annual estate-level harvest declined by 27% between 2007 and 2018, accompanied by a switch from fixed-position to walked-up hunting practices. Our study indicates that reducing hunting density or the number of fixed-position hunting days may be the most efficient ways to reduce turtle dove harvest, and that factors influencing estate-level decision-making have to be understood if reduction of hunting pressure in declining species is sought.

The review encompasses state-of-the-art strategies for design and fabrication of smart biomaterials for tissue engineering. The focus of the work is mainly put on metallic biomaterials with hybrid coatings consisting of bioceramic and polymeric layers with hierarchical organization and drug-eluting capacity. Key technologies and steps to design hybrid smart and multifunctional coatings on metallic cores for bone regeneration implants and cardiovascular stents are outlined, including additive manufacturing of titanium and magnesium alloys for permanent and temporary implant applications. Three levels of hierarchical surface functionalization are described: i) in situ modification of the core material, incorporating bioactive inorganic species and phases by means of ceramic coatings via anodic electrochemical treatments; ii) post-treatment application of polymer layers, monolithic or with specific porous breath figure topography; and iii) application of a cellular therapy component (single cell or cell sheet). Recent progress in incorporation of drug-eluting functionality into such materials via direct or nanocarrier-assisted loading is also highlighted., The authors gratefully acknowledge the support of the RTI2018- 096391-B-C33 (MCIU/AEI/FEDER, UE) and ADITIMAT-CM (S2018/ NMT-4411) projects. M. Mohedano and H. Mora-S ́anchez are grateful for the support of RYC-2017 21843 and PEJD-2019-POST/IND-16119, respectively. A. Santos-Coquillat is grateful for financial support from Ministerio de Ciencia e Innovación, Instituto de Salud Carlos III Sara Borrell Fellowship CD19/00136. Equally, this work was financially supported by the Ministerio de Ciencia e Innovación (RTI2018-096328- B-I00).

[Aim]: To describe the population trend for European turtle doves in Spain. To identify favourable and unfavourable areas for the species and to test whether favourability or land use explain spatial variation in abundance change., [Location]: Mainland Spain., [Methods]: We used generalized linear models with extensive abundance data to describe population change for the European turtle dove across Spain. We used breeding distribution (presence/absence) data at 100 km2 resolution to model environmental favourability in relation to topo‐climatic and land use variables. Finally, we tested whether land use and favourability explained spatial variation in abundance trends., [Results]: The large Spanish turtle dove population declined by 37% between 1996 and 2018. Favourability was highest in the south, east and north–west of Spain and lowest in the north and at higher altitudes. Abundance trends were more negative in areas of lower environmental favourability and in localities dominated by arboreal habitats such as forests, “dehesas” (open agro‐forestry landscapes with scattered Quercus trees), transitional woodland shrubs or sclerophyllous vegetation (a mixture of sclerophyllous shrubs with some scattered trees). Trends were more positive in localities dominated by complex cultivation (small parcels of mixed crop types, including woody permanent crops like olive, or almond trees or vineyards)., [Main conclusions]: Our study highlights a substantial recent decline in the numerically important turtle dove breeding population in Spain. Declines in abundance were more strongly associated with arboreal (forest and shrub areas) rather than agricultural habitats, highlighting an urgent need for further research into the ecology of this important quarry species in arboreal breeding habitats in southern Europe., Consejo Superior de Investigaciones Cientificas (CSIC), Grant/Award Number: 201630E096; RSPB/Birdlife

En el presente trabajo se estudió el efecto de la incorporación de iridio sobre el desempeño catalítico de catalizadores de platino soportados en una SBA-15 modificada con magnesio, los cuales fueron evaluados en la reacción de la deshidrogenación oxidativa suave de propano, utilizando CO2 como agente oxidante. El soporte elegido para la síntesis de los catalizadores fue un material mesoporoso de sílice, SBA-15, con un contenido de 2% en peso de magnesio. El magnesio fue incorporado simultáneamente con el silicio durante la síntesis de la SBA-15. El material obtenido se utilizó como soporte para la preparación de catalizadores a base de platino e iridio. La carga metálica nominal de Pt e Ir en los catalizadores fue de 1%, tanto en monometálicos como en bimetálicos. Los catalizadores bimetálicos se prepararon con diferente relación de carga metálica de Pt: Ir con la finalidad de determinar una posible sinergia entre estos metales. Finalmente, se estudió la influencia del soporte Mg-SBA-15, la relación metálica Pt:Ir y la sinergia de los componentes, sobre la deshidrogenación oxidativa suave de propano en presencia de CO2. El catalizador de iridio presentó la menor conversión de propano entre los materiales. Sin embargo, la incorporación de cantidades pequeñas de iridio al sistema catalítico de platino, resultó en una mejora importante del desempeño catalítico. Los resultados sugieren que la presencia de iridio favoreció la dispersión de la fase activa y que podría ocurrir un efecto sinérgico entre el platino e iridio. Esto fue más notorio para el catalizador con el menor contenido de iridio, el cual logró alcanzar el mayor grado de conversión de propano, en todo el intervalo de temperaturas. Los resultados de selectividad y rendimiento de la reacción mostraron que la presencia de iridio favoreció considerablemente la conversión de propano a propileno además de inhibir la formación de productos secundarios, los cuales se observaron en una proporción considerable sobre el catalizador a pase de platino puro. La modificación del sistema catalítico con una baja proporción de iridio, resultó en la obtención de tazas de rendimiento de propeno elevadas, las cuales son bastante competitivas con lo reportado en la literatura. In the present work, the effect of iridium incorporation on the catalytic performance of platinum catalysts supported in a magnesium modified SBA-15 was studied. These catalysts were evaluated in the reaction of Mild Oxidative Dehydrogenation of Propane, using CO2 as oxidizing agent. The support chosen for the synthesis of catalysts was mesoporous silica, SBA-15, with 2%wt of magnesium. Magnesium was simultaneously incorporated with silica during the synthesis of SBA-15. That material was used as support for the preparation of platinum and iridium-based catalysts. The nominal metal loading of Pt and Ir in the catalysts was 1%wt in both monometallic and bimetallic cases. Bimetallic catalysts were prepared with different metal loading ratios of Pt:Ir, in order to carry out a study of synergy between these metals. Finally, the influence of the Mg-SBA-15 support, the Pt:Ir metal ratio and the synergy of the components on the Mild Oxidative Dehydrogenation of Propane in presence of CO2 were studied. The iridium catalyst had the lowest propane conversion among the catalysts studied. However, the addition of small amounts of iridium to the platinum catalyst resulted in a significant improvement of catalytic performance. The results suggest that the presence of iridium favored a good dispersion of the active phase and that a synergistic effect could occur between platinum and iridium. This was more evident for the catalyst with the lowest iridium content, which achieved the highest conversion of propane, in the applied temperature range. Results of selectivity and yield of the reaction showed that the presence of iridium considerably favored the conversion of propane to propylene. Furthermore, under the iridium incorporation the formation of secondary products was inhibited, such as ethane and ethylene, which were observed in a considerable proportion on the platinum-based catalyst. Therefore, the modification of platinum catalytic systems with a low amount of iridium resulted in high propene yield rates which are competitive with results reported for this reaction.

International audience; Rate coefficients for state-to-state rotational transitions of C 3 N − induced by collision with both ortho-and para-H 2 are presented. Quantum calculations are performed at the closecoupling level using the uniform J-shifting method and a new potential energy surface specially developed for this purpose. Rate coefficients are obtained for state-to-state transitions among the first 28 rotational levels of C 3 N − and for temperatures ranging from 10 to 300 K. The para-H 2 rate coefficients are shown to differ strongly from the mass-scaled He rate coefficients previously computed. The ortho-and para-H 2 rate coefficients are very similar, as it was already observed for the rotational transitions of CN − and C 6 H −. There is also an unexpected similarity between the rate coefficients of the rotational de-excitations of CN − , C 3 N − , and C 6 H −. This may open door to quantitative extrapolations of the rate coefficients for larger anions.

International audience; Since their recent detection in interstellar clouds and circumstellar envelopes, polyyne and cyanopolyyne anions have raised the question of their possible mechanisms of formation, destruction, and excitation. These anions are observed in the same regions as the corresponding neutral species, with anion-to-neutral abundance ratios of a few percent. It is believed that the abundance ratios are controlled mainly by the radiative attachment processes. We present a quantum study of the radiative electron attachment and photodetachment rate constants for selected linear carbonchain anions, namely the already detected interstellar anions as well as other potential candidates. The rate constants are calculated within the rigid molecule approximation, with the attached or ejected electron described by a plane wave. A qualitative agreement is obtained with the previous accurate quantum results. For the radiative electron attachment process, the discrepancies between the quantum rate constants calculated here and the statistical rate constants currently used in astronomical models are relatively small for the shortest carbon chains but increase strongly with the number of atoms in the chain.

Se realizó un trabajo de investigación con el propósito de mejorar la condición de vida de las madres de familia a través de su participación en la elaboración de mermeladas para la venta directa en el Sector VII del Milagro, Trujillo – Perú, con el supuesto que dicha actividad crece junto a una adecuada gestión de responsabilidad social. El estudio tuvo carácter proyectivo y aplicado, donde se dio solución a una necesidad de tipo práctica a las madres de familia, para ello como metodología se dispuso del diagnóstico, diseño y ejecución del plan de acciones para la elaboración de mermelada, utilizándose herramientas como encuestas, registro y/o base de datos, entrevistas y observación. Se identificó las mayores necesidades en base al Censo Poblacional UPN realizado el presente año. Se priorizó y determinó el problema socio-ambiental a resolver en la comunidad. Se analizó el problema por medio de la matriz de interrelación FDOR, y a partir de éste se formuló los objetivos del proyecto. Posteriormente, se elaboró y ejecutó el plan de acciones en base a la programación de actividades y sus respectivos indicadores. Se determinó que con la ejecución del plan de acciones para la elaboración de mermelada en base a la producción de un (1) frasco de mermelada, se genera una ganancia del 81.81% equivalente a 1.80 nuevos soles por frasco producido.

Quantum tunneling is a common fundamental quantum mechanical phenomenon. The dynamics induced by this effect is closely connected to the shape of the potentials. Here we treat the CO2–N2 van der Waals complex dynamics using a first principles treatment where nuclear motions and nuclear spins are fully considered. This dimer is found to exhibit complex spectral and dynamical features that cannot be accounted for using standard experimental and theoretical models. We shed light on some aspects of its quantum tunneling dynamics that remained unexplained since its first evidence 85 years ago. CO2–N2 represents also an important prototype for studying the systematic (as in NH3) lifting of degeneracy due to tunneling effects and large amplitude motions. Vibrational memory and quantum localization effects are evidenced. Plural potential wells separated by potential barriers are commonly found for polyatomic organic and inorganic molecules (e.g., cis–trans isomerization and enol–keto tautomerism). The present findings are useful for understanding the complex quantum effects that may occur there.

[EN]: There is a strong relationship between bird wing morphology and flight style. Wing shapes are related to manoeuvrability, flight speed, energetic costs during flight and take-off speed. Wing shape differences among species have been frequently studied but differences can also be found within species, between sexes and age groups. Many studies have assessed differences in wing shape between juveniles and adults in different passerine species but little is known about such differences in other bird orders. Performing a Size Constrained Components Analysis (SCCA) and a graphical approximation, we analysed the wing shape of juveniles and adults of eight species, including four passerines and four non-passerines of three different orders. According to a graphical approximation, we observed that wing shape differences between age groups differ among species. In the non-passerine species considered, juveniles have more pointed and concave wings than adults. In contrast, in the four passerine species, juveniles have more rounded wings than adults. However, the results for the C2 axis of SCCA (index of pointedness) do not completely agree with the graphical approximation. Our results showed that the C2 axis does not represent the same vector of wing shape variation in all species. The contribution of changes in C2 to variation in wing pointedness seemed to depend on the position of the wing tip, which is a good index of pointedness only when the wing tip is in the two most distal primary feathers. Surprisingly, the adults of some species do not have longer wings than the corresponding juveniles, because the feathers that define the wing tip do not grow longer during the first complete moult. We discuss the role of the first complete moult in changing the shape of juvenile wings into adult wings, and the implications of our results for the analysis of bird wing shape. [ES]: Existe una fuerte relación entre la morfología alar y el estilo de vuelo de un ave. La forma del ala está relacionada con la maniobrabilidad, la velocidad de vuelo, los costes energéticos durante el vuelo o la velocidad de despegue. Las diferencias en la forma del ala entre especies han sido estudiadas con frecuencia, pero también existen diferencias dentro de una especie, entre sexos y grupos de edad. Muchos estudios han evaluado las diferencias en la forma alar entre juveniles y adultos en diferentes especies de paseriformes, pero se sabe poco acerca de las diferencias en la forma alar entre grupos de edad en otros órdenes de aves. Realizando un análisis SCCA (‘Size Constrained Components Analysis’) y una aproximación gráfica, analizamos la forma alar de juveniles y adultos de ocho especies, cuatro paseriformes y cuatro no paseriformes de tres órdenes diferentes. De acuerdo con la aproximación gráfica, observamos que las diferencias en la forma alar entre grupos de edad difieren entre especies. En las especies de no paseriformes estudiadas, los juveniles tienen alas más puntiagudas y cóncavas que los adultos. En contraste, en las cuatro especies de paseriformes, los juveniles tienen alas más redondeadas que los adultos. Sin embargo, los resultados del eje C2 del SCCA no concuerdan completamente con la aproximación gráfica. nuestros resultados mostraron que el eje C2 no representa el mismo vector de variación de la forma del ala en todas las especies. La contribución de los cambios en C2 a la variación del apuntamiento del ala parece depender de la posición de la punta del ala, siendo un buen índice de apuntamiento solo cuando la punta del ala está en las dos plumas primarias más distales. Sorprendentemente, los adultos de algunas especies no tienen alas más largas que los respectivos juveniles, debido a que la pluma que define la punta del ala no tiene un incremento de tamaño durante la primera muda completa. Describimos cómo la primera muda completa es clave en el cambio de la morfología alar entre el ala de los juveniles y el ala de los adultos, y discutimos las implicaciones de nuestros resultados en relación con el análisis de la forma de las alas de las aves. Xabier Cabodevilla was supported by a PhD Grant, financed by the Basque Country Government (Grant no. PRE_2018_2_0273).

Since their recent detection in the interstellar medium, anions have raised the question of their possible mechanisms of formation, destruction and excitation. This requires knowledge of their interaction with the most abundant interstellar species. In the present work, a four dimensional rigid rotor model of the potential energy surface is developed for the collision of C3N- with H2. Ab initio calculations are performed with explicitly-correlated coupled-cluster theory via CCSD(T)-F12/aug-cc-pVTZ. Two linear equilibrium structures are found, different in the orientation of C3N-. Two more equilibrium structures, symmetrically equivalent, are obtained by the permutation of H atoms. The vibrational dynamics is mainly controlled by the considerable difference between the two bending frequencies that correspond to the hindered rotations of C3N- and H2. This arises from the potential energy surface which is soft for rotation of C3N- and stiff for rotation of H2, and also from the large difference in mass between both monomers. Although a high potential barrier prevents the rotation of H2, a significant tunneling effect is observed which causes a splitting in the degenerate energy levels. On the contrary, the rotation of C3N- is allowed since the energy of the saddle points is lower than the energy of the bound states, but the wavefunctions remain localized around each linear structure unless a large excitation energy is available.

International audience

Bioactive Plasma Electrolytic Oxidation (PEO) coatings enriched in Ca, P and F were developed on Mg0.6Ca and Mg0.6Ca2Ag alloys with the aim to impede their fast degradation rate. Different characterization techniques (SEM, TEM, EDX, SKPFM, XRD) were used to analyze the surface characteristics and chemical composition of the bulk and/or coated materials. The corrosion behaviour was evaluated using hydrogen evolution measurements in Simulated Body Fluid (SBF) at 37 &deg, C for up to 60 days of immersion. PEO-coated Mg0.6Ca showed a 2&ndash, 3-fold improved corrosion resistance compared with the bulk alloy, which was more relevant to the initial 4 weeks of the degradation process. In the case of the Mg0.6Ag2Ag alloy, the obtained corrosion rates were very high for both non-coated and PEO-coated specimens, which would compromise their application as resorbable implants. The amount of F&minus, ions released from PEO-coated Mg0.6Ca during 24 h of immersion in 0.9% NaCl was also measured due to the importance of F&minus, in antibacterial processes, yielding 33.7 &mu, g/cm2, which is well within the daily recommended limit of F&minus, consumption.

Póster presentado en la 6th European Conference on Cyclodextrins. Santiago de Compostela, Oclober 2-4, 2019, Diuron (3-(3,4-dichlorophenyl)-1,1-dimethylurea), is a phenylurea herbicide extensively used as a broad-spectrum herbicide for pre-emergence weed control in a wide variety of crops, especially sugarcane cultures. Diuron has a high affinity for the organic fraction of the soil where it usually stayed absorbed reducing its bioavailability. The chloroaromatic structure of diuron is responsible for its recalcitrance and toxic potential in the environment, and it is classified as extremely harmful to aquatic ecosystems. Its main metabolite, 3,4 dichloroaniline (3,4-DCA), is considered highly toxic to different micro- and macroorganisms. In the last decades, ecofriendly methods have emerged for its removing from contaminated environments using different microbial strains alongside others abiotic process such as the use of cyclodextrins (CDs) as hydrosolubility enhancers, increasing bioavailability of organic contaminants. For these reasons, CDs have emerged as a useful tool for chemicals removal from contaminated soils. Different bioremediation techniques have been proved for application on two agricultural soils (PLD and Roche) artificially contaminated with diuron: i) bioaugmentation, using a degrader strain isolated in our laboratory from a highly contaminated industrial site, which was identified as Ochrobactrum anthropic; ii) biostimulation, using a micronutrient solution; iii) bioavailability enhancer, HPBCD (2-hydroxypropyl-beta-cyclodextrin). In the case of PLD soil (1.67% OM), diuron was completely biodegraded when was inoculated with O. anthropic, after 15 days of assay, and the T50 observed was only 1.4 days. No differences in DT50 were observed when HPBCD was added. The main metabolite, 3,4-DCA, was also analysed, and the maximum concentration of the metabolite was reached after 24 h of assay, reaching a higher value in the presence of HPBCD, and was completely degraded after 50 days. In the case of Roche soil (3.44% OM), diuron biodegradation was not so rapid in the presence of O.anthropic. 97.4% was biodegraded after 50 days and DT50 was 8.9 days. When O.anthropic and HPBCD were jointly applied 99.91% of diuron was removed after 35 days of assay, with a particularly noteworthy decreasing in the DT50 (4.6 days). This fact could be due to HPBCD capacity to form inclusion complexes between hydrophobic molecules and its hydrophobic cavity, provoking an increase in diuron solubility. This effect was only significant in the case of Roche soil, because this soil has a higher organic matter content, what would provoke a lower bioavailability of the herbicide and its metabolites. For the same reason, the dissipation rate of 3,4-DCA in this soil was also slower than in PLD soil, being not possible to get its complete biodegradation., This work was supported by the Spanish Ministry of Science, Innovation and Universities (cofunded by FEDER), under the research project CTM2017-82472-C2-1-R.

The hydrogen anion has never been observed in the interstellar medium, but it is most likely present in some interstellar regions. Since direct detection appears especially difficult, improving the knowledge of the astrochemical processes involving this anion should be valuable in defining a way of indirect detection. We present the first study of the radiative association of H− and CO to form the HCO− anion within a quantum time-independent approach. We use a state-of-the-art potential energy surface which has been calculated for the present study. The calculated radiative association rate coefficient is monotonically decreasing from 6 × 10−16 to 5 × 10−19 cm3 per molecule per s across the 0.01–1000 K temperature range. At the typical temperature of the cold interstellar medium, ∼10 K, the radiative association rate is ∼2 × 10−17 cm3 per molecule per s. On the other hand, the plane wave approximation is used to calculate the HCO radiative electron attachment rate coefficient. It is found to be almost constant and also equal to 2 × 10−17 cm3 per molecule per s. Setting aside the question of the abundances of the reactants of both processes, these results demonstrate that among the two gas-phase modes of production of the HCO− anion in cold interstellar medium considered in this study, the H− + CO radiative association is dominating below 10 K while the radiative electron attachment rate is larger above 10 K.

The mechanisms of formation and destruction of molecular anions have become a field of special interest after the recent detection of six molecular anions (C4H-,C6H-, C8H-, CN-, C3N-, C5N-) in the interstellar medium. The main channel of formation of these anions is expected to be radiative electron attachment in environments where the density of electron is relatively important. There is however at themoment a lack of experimental and theoretical data allowing to assess this hypothesis. Photodetachment, on the other hand, is the main source of destruction of the anions in diffuse clouds and photodissociation regions. A single center expansion approach is applied to the study of both processes: photodetachment and radiative electron attachment. The results obtained with the present method are compared to previously reported experimental and theoretical data and show a good agreement.This method is then employed to determine the rate constants which are needed to confirm whether or not these mechanisms are crucial for the chemistry of the interstellar anions. Along with the formation and destruction rates, rotational excitation rate coefficients are needed to accurately model the observed anions abundances.We focus on the calculation of state-to-state rotational transitions rate coefficients of the C3N- molecule in its ground vibrational state in collisions with H2 and He using new potential energy surfaces; L’étude des mécanismes de formation et de destruction des anions moléculaires est devenu un champ d’intérêt prononcé après la détection récente de six anions moléculaires (C4H-, C6H-, C8H-, CN-, C3N-, C5N-) dans le milieu interstellaire.Dans les environnements interstellaires où la densité d’électrons est relativement importante, le canal principal de formation de ces anions devrait être l’attachement électronique radiatif. Mais il manque aujourd’hui des données expérimentales et théoriques permettant d’évaluer cette hypothèse. D’autre part, le photodétachement est la principale cause de destruction de ces anions dans les nuages diffus et les régions de photodissociation. Une approche basée sur un développement monocentrique est appliquée à l’étude de ces deux processus opposés que sont le photodétachement et l’attachement électronique radiatif. Les résultats obtenus avec la présente méthode sont comparés à des données expérimentales et théoriques précédemment rapportées et montrent un bon accord. Cette méthode est ensuite utilisée pour déterminer les constantes de vitesse nécessaires pour confirmer si ces mécanismes sont cruciaux pour la chimie d’anions interstellaires. En plus des constantes de vitesse de formation et de destruction des anions, les constantes de vitesse d’excitation collisionnelle sont nécessaires pour modéliser les abondances observées des anions. Nous avons choisi de porter notre effort sur le calcul des constantes de vitesse de transition entre états rotationels de la molécule C3N- dans son état vibrationnel fondamental lors des collisions avec H2 et He en utilisant de nouvelles surfaces d’énergie potentielles.