Formic acid stability in different solvents by DFT calculations.

CONTEXT: New technologies have been developed toward the use of green energies. The production of formic acid (FA) from carbon dioxide (CO[Formula: see text]) hydrogenation with H[Formula: see text] is a sustainable process for H[Formula: see text] storage. However, the FA adduct stabilization is thermodynamically dependent on the type of solvent and thermodynamic conditions. The results suggest a wide range of dielectric permittivity values between the dimethyl sulfoxide (DMSO) and water solvents to stabilize the FA in the absence of base. The thermodynamics analysis and the infrared and charge density difference results show that the formation of the FA complex with H[Formula: see text]O is temperature dependent and has a major influence on aqueous solvents compared to the FA adduct with amine, in good agreement with the experiment. In these conditions, the stability thermodynamic of the FA molecule may be favorable at non-organic solvents and dielectric permittivity values closer to water. Therefore, a mixture of aqueous solvents with possible ionic composition could be used to increase the thermodynamic stability of H[Formula: see text] storage in CO[Formula: see text] conversion processes. METHODS: Using the Quantum ESPRESSO package, density functional theory (DFT) calculations were performed with periodic boundary conditions, and the electronic wave functions were expanded in plane waves. For the exchange-correlation functional, we use the vdW-DF functional with the inclusion of van der Waals (vdW) forces. Electron-ion interactions are treated by the projector augmented wave (PAW) method with pseudopotentials available in the PSlibrary repository. The wave functions and the electronic densities were expanded employing accurate cut-off energies of 6.80[Formula: see text]10[Formula: see text] and 5.44[Formula: see text]10[Formula: see text] eV, respectively. The electronic density was computed from the wave functions calculated at the [Formula: see text]-point in the first Brillouin-zone. Each structural optimization was minimized according to the Broyden-Fletcher-Goldfarb-Shanno (BFGS) algorithm, with force and energy convergence criteria of 25 meV[Formula: see text]Å[Formula: see text] and 1.36 meV, respectively. The electrostatic solvation effects were performed by the [Formula: see text] package with the Self-Consistent Continuum Solvation (SCCS) approach.

CO adsorption on MgO thin-films: formation and interaction of surface charged defects.

Two-dimensional (2D) materials formed by thin-films of metal oxides that grow on metal supports are commonly used in heterogeneous catalysis and multilayer electronic devices. Despite extensive research on these systems, the effects of charged defects at supported oxides on surface processes are still not clear. In this work, we perform spin-polarized density-functional theory (DFT) calculations to investigate formation and interaction of charged magnesium and oxygen vacancies, and Al dopants on MgO(001)/Ag(001) surface. The results show a sizable interface compressive effect that decreases the metal work function as electrons are added on the MgO surface with a magnesium vacancy. This surface displays a larger formation energy in a water environment (O-rich condition) even with additional Al-doping. Under these conditions, we found that a polar molecule such as CO is more strongly adsorbed on the low-coordination oxygen sites due to a larger contribution of the channeled electronic transport with the silver interface regardless of the surface charge. Therefore, these findings elucidate how surface intrinsic vacancies can influence or contribute to charge transfer, which allows one to explore more specific reactions at different surface topologies for more efficient catalysts for CO2 conversion.

Epidemiological and clinical suspicion of congenital Zika virus infection: Serological findings in mothers and children from Brazil.

The emergence of Zika virus in the Americas has caused an increase of babies born with microcephaly or other neurological malformations. The differential diagnosis of Zika infection, particularly serological diagnosis, is an important but complex issue. In this study, we describe clinical manifestations of 94 suspected cases of congenital Zika from Bahia state, Brazil, and the results of serological tests performed on children and/or their mothers at an average of 71 days after birth. Anti-Zika immunoglobulin M (IgM) antibodies were detected in 44.4% and in 7.1% of samples from mothers and children, respectively. Nearly all the IgM, and 92% of immunoglobulin G positive results were confirmed by neutralization test. Zika specific neutralizing antibodies were detected in as much as 90.4% of the cases. Moreover, dengue specific neutralizing antibodies were detected in 79.0% of Zika seropositive mothers. In conclusion, Zika IgM negative results should be considered with caution, due to a possible rapid loss of sensitivity after birth, while the NS1-based Zika IgM enzyme-linked immunosorbent assay test we have used has demonstrated to be highly specific. In a high percentage of cases, Zika specific neutralizing antibodies were detected, which are indicative of a past Zika infection, probably occurred during pregnancy in this population.

A catalyst selection method for hydrogen production through Water-Gas Shift Reaction using artificial neural networks.

Hydrogen (H2) is considered a clean valuable energy source and its worldwide demand has increased in recent years. The Water-Gas Shift (WGS) Reaction is one of the major routes for hydrogen production and uses different catalysts depending on the operating process conditions. A catalyst is usually composed of an active phase and a support for its dispersion. There are currently an increasing number of researches on catalytic field focusing on transition metals nanoparticles supported on different compounds. In order to predict optimal catalyst compositions for the WGS reaction, Artificial Neural Networks (ANNs) were used to build a model from the literature catalytic data. A three-layer feedforward neural network was employed with active phase composition and support type as some of the input variables, and Carbon Monoxide (CO) conversion as output variable. The insertion of properties such as surface area, calcination temperature and time allowed predicting the reaction performance based on intrinsic catalyst variables not commonly used in phenomenological kinetic models. Also, unlike previous studies, a detailed sensitivity analysis was carried out to observe useful trends. An important outcome of this work is the proposition of ceria-supported catalysts for the WGS reaction that present larger surface areas, with Ru, Ni or Cu as active phases conducted at moderate temperatures (≈300 °C) and with reasonable space velocities (2000-6000 h-1). In addition, it was possible to predict the most relevant variables for the process: the temperature and the surface area. Thus, the results show the power of ANNs for predicting better catalysts and conditions for this important process in the environmental field.

Novel ANKRD11 gene mutation in an individual with a mild phenotype of KBG syndrome associated to a GEFS+ phenotypic spectrum: a case report.

BACKGROUND: KBG syndrome is a very rare autosomal dominant disorder, characterized by macrodontia, distinctive craniofacial findings, skeletal findings, post-natal short stature, and developmental delays, sometimes associated with seizures and EEG abnormalities. So far, there have been over 100 cases of KBG syndrome reported. CASE PRESENTATION: Here, we describe two sisters of a non-consanguineous family, both presenting generalized epilepsy with febrile seizures (GEFS+), and one with a more complex phenotype associated with mild intellectual disability, skeletal and dental anomalies. Whole exome sequencing (WES) analysis in all the family members revealed a heterozygous SCN9A mutation, p.(Lys655Arg), shared among the father and the two probands, and a novel de novo loss of function mutation in the ANKRD11 gene, p.(Tyr1715*), in the proband with the more complex phenotype. The reassessment of the phenotypic features confirmed that the patient fulfilled the proposed diagnostic criteria for KBG syndrome, although complicated by early-onset isolated febrile seizures. EEG abnormalities with or without seizures have been reported previously in some KBG cases. The shared variant, occurring in SCN9A, has been previously found in several individuals with GEFS+ and Dravet syndrome. CONCLUSIONS: This report describe a novel de novo variant in ANKRD11 causing a mild phenotype of KGB syndrome and further supports the association of monogenic pattern of SCN9A mutations with GEFS+. Our data expand the allelic spectrum of ANKRD11 mutations, providing the first Brazilian case of KBG syndrome. Furthermore, this study offers an example of how WES has been instrumental allowing us to better dissect the clinical phenotype under study, which is a multilocus variation aggregating in one proband, rather than a phenotypic expansion associated with a single genomic locus, underscoring the role of multiple rare variants at different loci in the etiology of clinical phenotypes making problematic the diagnostic path. The successful identification of the causal variant in a gene may not be sufficient, making it necessary to identify other variants that fully explain the clinical picture. The prevalence of blended phenotypes from multiple monogenic disorders is currently unknown and will require a systematic re-analysis of large WES datasets for proper diagnosis in daily practice.

Perfil epidemiológico de anomalias congênitas no Estado da Bahia / Epidemiological Profile of Congenital Anomalies in the State of Bahia

Objetivo: o estudo tem por objetivo apresentar dados sobre os registros de Desordens Congênitas em menores de 1 ano no Estado da Bahia entre 2012 e 2016. Metodologia: estudo epidemiológico e descritivo, com obtenção de dados secundários do Departamento de Informática do Sistema Único de Saúde (DATASUS), no período de 2012 a 2016, por meio de consulta no SIHSUS (Sistema de Informações Hospitalares do Sistema Único de Saúde), Sistema de Informações sobre Nascidos Vivos ­ SINASC, e Estatísticas Vitais do TABNET disponibilizados nesta plataforma. Resultados: foi observado um total de 7406 nascidos vivos por ocorrência de anomalias congênitas neste período, onde o maior número de casos foi registrado em 2016 (23,95%). A média de nascidos vivos com anomalias congênitas corresponde 2.468 indivíduos. As os defeitos congênitos de maior incidência se referem a malformações e deformidades congênitas do aparelho osteomuscular (48,04%). As alterações congênitas que registraram maior morbidade estavam relacionadas àquelas originadas do aparelho circulatório (26,75% de todos os casos de internação), sendo também as principais causas de óbito neste mesmo período (38,07%). Conclusão: nesta série histórica observa-se que as anomalias são as mais frequentes em nascidos vivos no período de 2012 a 2016, onde malformações congênitas do aparelho circulatório as de maior causa de morbidade e mortalidade no primeiro ano de vida. Um número de 1060 óbitos por malformações cardíacas e circulatórias em menores de 1 ano de vida foi registrado a despeito de um total de nascidos vivos de 161 indivíduos registrados nessa base de dados. Acreditamos que a divergência dessas informações possa ter ocorrido por falha na alimentação dos dados, pela forma da implantação do e pelas dificuldades quanto à interpretação e o uso do CID-10. A alimentação inadequada das informações pelo DATASUS limita a representação real dos valores para se construir um mapeamento do comportamento das malformações congênitas e suas repercussões em saúde pública.

Objective: the study aims to present data about Congenital Disorders records in children under 1 year in the State of Bahia between 2012 and 2016. Methodology: epidemiological and descriptive study, with secondary data of the Data Processing Department of the National Health System (DATASUS), in the period from 2012 to 2016, by querying the SIHSUS (Hospital Information System of the National Health System), Live Births Information System ­ SINASC, and Vital statistics of TABNET available on this platform. Results: it was observed a total of 7406 live births for occurrence of congenital anomalies in this period, where the largest number of cases was registered in 2016 (23,95%). The average number of live births with congenital anomalies corresponds to 2,468 individuals. Congenital defects of greater incidence refer to congenital deformities and malformations of the musculoskeletal system (48,04%). Congenital changes that recorded greater morbidity were related to those originating from the circulatory system (26,75% of all cases of hospitalization), also recorded as the main causes of death in this same period (38,07%). Conclusion: in this historical series it is noted that the anomalies in live births are the most frequent in the period from 2012 to 2016, where congenital malformations of circulatory system are the leading cause of morbidity and mortality in the first year of life. A number of 1060 deaths caused by cardiac and circulatory malformations in children under 1 year of life was recorded despite a total live births of 161 individuals registered in this database. We believe that the divergence of this information may have been due to failure in data feed, by means of its deployment and by the difficulties concerning the interpretation and the use of CID-10. The inadequate feed of information by the DATASUS limits the actual representation of the values to construct a behavior mapping of congenital malformations and its impact on public health.