A hydrated ion model of [UO2]2+ in water: Structure, dynamics, and spectroscopy from classical molecular dynamics

A new ab initio interaction potential based on the hydrated ion concept has been developed to obtain the structure, energetics, and dynamics of the hydration of uranyl in aqueous solution. It is the first force field that explicitly parameterizes the interaction of the uranyl hydrate with bulk water molecules to accurately define the second-shell behavior. The [UO2(H2O)5 ] 2+ presents a first hydration shell U–O average distance of 2.46 Å and a second hydration shell peak at 4.61 Å corresponding to 22 molecules using a coordination number definition based on a multisite solute cavity. The second shell solvent molecules have longer mean residence times than those corresponding to the divalent monatomic cations. The axial regions are relatively de-populated, lacking direct hydrogen bonding to apical oxygens. Angle-solved radial distribution functions as well as the spatial distribution functions show a strong anisotropy in the ion hydration. The [UO2(H2O)5 ] 2+ solvent structure may be regarded as a combination of a conventional second hydration shell in the equatorial and bridge regions, and a clathrate-like low density region in the axial region. Translational diffusion coefficient, hydration enthalpy, power spectra of the main vibrational modes, and the EXAFS spectrum simulated from molecular dynamics trajectories agree fairly well with the experiment.Junta de Andalucía de España, Proyecto de Excelencia-P11-FQM 760

A general study of actinyl hydration by molecular dynamics simulations using ab initio force fields

A set of new ab initio force fields for aqueous [AnO2] 2+/+ (An = Np(VI,V), Pu(VI), Am(VI)) has been developed using the Hydrated Ion (HI) model methodology previously used for [UO2] 2+. Except for the non-electrostatic contribution of the HI-bulk water interaction, the interaction potentials are individually parameterized. Translational diffusion coefficients, hydration enthalpies, and vibrational normal mode frequencies were calculated from the MD simulations. Physico-chemical properties satisfactorily agree with experiments validating the robustness of the force field strategy. The solvation dynamics and structure for all hexavalent actinoids are extremely similar and resemble our previous analysis of the uranyl cation. This supports the idea of using the uranyl cation as a reference for the study of other minor actinyls. The comparison between the NpO2+ 2 and NpO+ 2 hydration only provides significant differences in first and second shell distances and second-shell mean residence times. We propose a single general view of the [AnO2] 2+/+ hydration structure: aqueous actinyls are amphiphilic anisotropic solutes which are equatorially conventional spherically symmetric cations capped at the poles by clathrate-like water structures.Junta de Andalucía de España, Plan Andaluz de Investigación-FQM-28

Factores determinantes de mortalidad, deterioro cognitivo, recuperación de la independencia y capacidad de marcha previas, a los seis meses de padecer fractura de cadera en personas de 65 años o más, en un hospital español

La fractura de cadera osteoporótica es un evento con alta y creciente incidencia a nivel mundial. En España se producen más de 50.000 fracturas en el anciano y por baja energía al año, el 75% son mujeres, que siempre requieren hospitalización, e intervención quirúrgica el 95% de los casos, con una estancia hospitalaria media de 10.9 DE = 6.9 días. Tienen una gran importancia en cuanto a la mortalidad, que es del 2 al 7% durante el ingreso, 7.1% en 30 días y 30% al año. Entre los factores incrementan su mortalidad, el mayor acuerdo está en la espera quirúrgica de más de 48 horas. El porcentaje de personas ancianas con fractura de cadera que no recuperan la función previa oscila entre el 23 y el 50%, dependiendo de varios factores, entre ellos complicaciones como el delirio, más frecuente en personas con deterioro cognitivo previo. El momento de mayor mortalidad, deterioro funcional y mental se produce al sexto mes. En nuestro país, el coste medio por este proceso es de unos 9.000 euros. A fin de conocer qué mortalidad y disfunción al sexto mes, y a qué factores se asocian, en los fracturados de cadera de 65 años o más, atendidos en nuestro Hospital se ha realizado un estudio longitudinal retrospectivo de 665 pacientes registrando características sociodemográficas, comorbilidades al ingreso, complicaciones durante el mismo, fármacos al ingreso y alta; además del deterioro cognitivo, evaluación de la dependencia y de la capacidad de marcha al ingreso, al alta y sexto mes; así como la mortalidad al sexto mes. Hemos realizado tanto un análisis bivariante como multivariante entre todas las variables que pueden influir en la mortalidad al sexto mes; deterioro cognitivo, y en la falta de recuperación de la marcha y de la independencia al sexto mes de la fractura de cadera, respecto a las previas al ingreso. Además se ha implementado un modelo predictivo mediante regresión lineal múltiple que identifica los factores que explican la disfunción mental (nº de errores en la EP) y física: valores cuantitativos del IB (0-100) y FAC (0-5) al sexto mes. Los principales factores asociados a la mayor mortalidad son la mayor dependencia, peor marcha y deterioro cognitivo, institucionalización, policomorbilidad al ingreso, fármacos al ingreso como anticoagulantes y broncodilatatores, y complicaciones durante el ingreso como la insuficiencia cardiaca aguda e infección respiratoria. El delirium se identifica en el análisis bivariante, pero no el ajuste multivarible. Los factores que explican el deterioro cognitivo moderado y severo al sexto mes son la dependencia sobre todo la previa al ingreso, el deterioro cognitivo durante el ingreso, mala marcha al alta hospitalaria, la institucionalización, todos ellos más que la edad avanzada. Según el modelo predictivo el deterioro inicial es el que fundamentalmente determina el que tiene el paciente al sexto mes (el ΔR2=83.2% de la varianza de la EP al 6º mes), interviniendo mínimamente los otros factores comentados. En cuanto a la falta de recuperación funcional, tanto de la marcha como la independencia previa, el factor más importante es sobre todo el hecho de pérdida cualitativa de tales funciones, durante el ingreso. Factores con menor intensidad de efecto en esta falta de recuperación son el riesgo quirúrgico, el deterioro cognitivo previo, y la edad avanzada. La hemoglobinemia < 8.5 mg/dl durante el ingreso se asocia a la falta de recuperación funcional global, y el tipo extraarticular de fractura, la no recuperación de la marcha.Osteoporotic hip fracture is an event with a high and growing incidence worldwide. In Spain, more than 50,000 fractures occur in the elderly and due to low energy per year, 75% women who always require hospitalization, 95% surgical intervention, with a mean hospital stay of 10.9 SD = 6.9 days. They are of great importance in terms of mortality, which is 2-7% on admission, 7.1% in 30 days and 30% per year, and among the factors that increase it, the greatest agreement is in waiting longer for surgery more than 48 hours. The percentage of elderly people with hip fracture who do not recover their previous function ranges between 23 and 50%, depending on several factors, including complications such as delirium, which is more frequent in people with previous cognitive impairment. The highest mortality moment, functional and mental deterioration occurs at the sixth month. In our country, the average cost for this process is 9000 euros. In order to know what mortality and dysfunction at the sixth month, and to what factors are associated, in hip fracture patients aged 65 years or older, treated at our Hospital, a retrospective longitudinal study of 665 patients was carried out, recording sociodemographic characteristics, comorbidities at admission , complications during the same, drugs on admission and discharge, cognitive impairment, assessment of dependence and walking ability on admission, discharge and sixth month; as well as mortality. We have performed both a bivariate and multivariate analysis between all the variables that can influence mortality, cognitive impairment, and the lack of recovery of gait and independence prior to admission at the sixth month of the hip fracture. In addition, a predictive model has been implemented using multiple linear regression that identifies the factors that explain the mental (number of errors in the SPMSQ) and physical dysfunction: quantitative values of the BI (0-100) and FAC (0-5) at the sixth month. The main factors associated with higher mortality are greater dependency, poorer gait and cognitive impairment, institutionalization, polycomorbidity on admission, admission drugs such as anticoagulants and bronchodilators, and complications during admission such as acute heart failure and respiratory infection. Delirium is identified on bivariate analysis but not multivariable adjustment. The factors that explain moderate and severe cognitive impairment at the sixth month are dependency especially prior to admission, cognitive impairment during admission, poor walking at hospital discharge, and institutionalization, all of them more than advanced age. According to the predictive model, the initial deterioration is what fundamentally determines what the patient has at the sixth month (ΔR2=83.2% of the variance PE to 6th month), intervening minimally with the other factors mentioned. Regarding the lack of functional recovery, both of walking and previous independence, the most important factor is the qualitative loss of both functions during admission. Factors with less intensity of effect on this lack recovery of functions are surgical risk, prior cognitive impairment, and advanced age. Hemoglobinemia < 8.5 mg/dl during admission is associated with the lack of global functional recovery, and the extra-articular type of fracture, the non-recovery of walking

First record of the banjo catfish Bunocephalus doriae Boulenger 1902 (Siluriformes: Aspredinidae) in the Bermejo River basin, Salta, Argentina

Intense sampling in the upper Bermejo River basin revealed the presence of specimens of the aspredinid genus Bunocephalus. After detailed morphological and morphometric analyses specimens were identified as Bunocephalus doriae. This is the first record of any member of the Aspredinidae in the upper Bermejo River basin.Fil: Aguilera, Gaston. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - Tucumán. Unidad Ejecutora Lillo. San Miguel de Tucumán; Argentina. Fundación Miguel Lillo; ArgentinaFil: Teran, Guillermo Enrique. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - Tucumán. Unidad Ejecutora Lillo. San Miguel de Tucumán; Argentina. Fundación Miguel Lillo; ArgentinaFil: Alonso, Felipe. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Parque Centenario. Museo Argentino de Ciencias Naturales "Bernardino Rivadavia"; ArgentinaFil: Mirande, Juan Marcos. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - Tucumán. Unidad Ejecutora Lillo. San Miguel de Tucumán; Argentina. Fundación Miguel Lillo; Argentin

A dynamic Bayesian network to predict the total points scored in national basketball association games

Bettors on National Basketball Association (NBA) games commonly place wagers concerning the result of a game at time points during that game. We focus on the Totals (Over/Under) bet. Although many forecasting models have been built to predict the total number of points scored in an NBA game, they fail to provide bettors engaged in live-betting with predictions that are based on the game currently being played. We construct an Expert Bayesian Network to sequentially, as the game progresses, update the probability that the total points scored by both teams will exceed that set by the oddsmakers, and then use this probability to influence our wager at the end of the first, second, and third quarters. Research methods include data collection of team statistics over the last five NBA seasons, discretization of features, filter-based feature selection and specification of the network structure using domain knowledge and statistical tests. We compare the profit of our live-betting strategy against amateur betting strategies, wagers informed by a Naïve Bayes classifier, and wagers informed by a Bayesian Network whose structure is specified using a greedy search algorithm. When applied to games played during the early 2018-2019 NBA regular season, the Expert Bayesian Network and the Naïve Bayes model provide the most accurate predictions. Wagers informed by these two models yield profits of over 10% and 6%, respectively, but the other models and strategies are not profitable

Project Management Learning in a Collaborative Distant Learning Context - An Actual On-going Experience

The goal of this paper is to show the results of an on-going experience on teaching project management to grade students by following a development scheme of management related competencies on an individual basis. In order to achieve that goal, the students are organized in teams that must solve a problem and manage the development of a feasible solution to satisfy the needs of a client. The innovative component advocated in this paper is the formal introduction of negotiating and virtual team management aspects, as different teams from different universities at different locations and comprising students with different backgrounds must collaborate and compete amongst them. The different learning aspects are identified and the improvement levels are reflected in a rubric that has been designed ad hoc for this experience. Finally, the effort frameworks for the student and instructor have been established according to the requirements of the Bologna paradigms. This experience is developed through a software-based support system allowing blended learning for the theoretical and individual?s work aspects, blogs, wikis, etc., as well as project management tools based on WWW that allow the monitoring of not only the expected deliverables and the achievement of the goals but also the progress made on learning as established in the defined rubri

Reflexões sobre a relação China e América Latina

O objetivo deste trabalho é o de fornecer elementos para a reflexão sobre a relação entre a China e a América Latina. Nesse sentido, ele está dividido em três seções, além desta breve introdução. Na primeira, discutiremos a linhas gerais da diplomacia chinesa e, em particular, o lugar da América Latina nas prioridades do país. Em segundo lugar, discutiremos como esta relação vem impactando os países da região, buscando identificar aspectos do crescente envolvimento chinês. Por fim, será feita uma análise dos aspectos econômicos da relação, discutindo a evolução dos fluxos comerciais e de capitais.Fil: Cordeiro Pires, Marcos. Universidade Estadual Paulista Julio de Mesquita Filho. Facultad de Filosofía E Ciencias-campus de Marilia; BrasilFil: Santillan, Gustavo Enrique. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Centro de Investigaciones y Estudios sobre Cultura y Sociedad. Universidad Nacional de Córdoba. Centro de Investigaciones y Estudios sobre Cultura y Sociedad; Argentin