Modifying the hydrophobic nature of MAF-6

Using a combination of molecular simulations techniques, we evaluate the structural tunability of the metal azolate framework with zeolitic RHO topology, MAF-6. Two mechanisms are explored to induce hydrophilicity to this hydrophobic material. The study at a molecular level of water adsorption takes place under a variety of conditions. On a first step, we consider water mixtures containing benzene or alcohols, paying special attention to the effect of the size of the alcohol molecules. On a second approach, we analyse the effect of small weight percentages of salt into the MAF-6 on the water adsorption. We first validate the accuracy of the host–guest interactions by reproducing experimental data. A new set of Lennard-Jones parameters for the interaction water- MAF-6 is also provided. The water adsorption behaviour of MAF-6 is studied in terms of adsorption isotherms, heats of adsorption, radial distribution functions, hydrogen bonds formation, and water distribution inside the material. We found that the presence of long molecules of alcohols favours the water adsorption at low values of pressure by smoothing the phase transition of water withing the MAF-6. On the other hand the addition of salt to the structure creates additional adsorption sites for water enhancing its adsorption, while reducing the saturation capacity of the material since the presence of salt reduces the accessible pore volume

Adsorption of hydrogen sulphide on Metal-Organic Frameworks

Three new sets of interatomic potentials to model hydrogen sulphide (H2S) have been fitted. One of them is a 3-sites potential (which we named 3S) and the other two are 5-sites potentials (which we named 5S and 5Sd). The molecular dipole of the 3S and 5S potentials is 1.43 D, which is the value usually employed for H2S potentials, while the dipole of the 5Sd is the dipole measured experimentally for the H2S molecule, circa 0.974 D. The interatomic potentials parameters were obtained by fitting the experimental vapour-liquid equilibrium, vapour pressure and liquid density curves. The potential parameters fitted so far for H2S have been obtained applying long-range corrections to the Lennard-Jones energy. For that reason, when a cut and shift of the Lennard-Jones potentials is applied they do not yield the correct results. We employed a cut and shift of the Lennard-Jones potentials in the fitting procedure, which facilitates the use of the new potentials to model H2S adsorption on systems such as Metal-Organics Frameworks (MOFs). We have employed the newly developed potentials to study the adsorption of H2S on Cu-BTC, MIL-47 and IRMOF-1 and the results agree with the available electronic structures calculations. All calculations (both quantum and interatomic potential-based) predict that H2S does not bind to the Cu atoms in Cu-BTC

Comparación de sensores PZT y FBG para la detección de despegues en vigas de hormigón armado reforzadas externamente con bandas de CFRP y sometidas a cargas de flexión

The development of monitoring technologies particularly suitable to be used with novel CFRP strengthening techniques has gained great attention in recent years. However, in spite of the high performance of these advanced composite materials in the strengthening and repairing of structures in service, they are usually associated with brittle and sudden failure mainly caused by debonding phenomena, originated either at the CFRP-plate end or at the intermediate areas in the vicinity of flexural cracks in the RC beam. Thus, it is highly recommended for these structures to be monitored in order to ensure their integrity while in service. Specifically, the feasibility of smart sensing technologies such as Fiber Bragg Grating (FBG) sensors and piezo-impedance transducers (PZT) has been studied. To the knowledge of the authors, none serious study has been carried out until now concerned to the topic of damage detection due to debonding in rehabilitated structures with CFRP composites.El desarrollo de tecnologías de monitorización aplicables junto con las novedosas técnicas de refuerzo basadas en materiales CFRP ha recibido una atención creciente los últimos años. Sin embargo, a pesar del alto rendimiento de estos avanzados materiales compuestos en la reparación y refuerzo de estructuras en servicio, están habitualmente asociados a fallos frágiles y repentinos causados principalmente por fenómenos de despegue, originados bien en los extremos del refuerzo, bien en áreas intermedias en las proximidades de grietas de flexión existentes en la viga. Por tanto, es altamente recomendable monitorizar estas soluciones estructurales de cara a garantizar su integridad en servicio. Específicamente, se ha estudiado la viabilidad de sensores inteligentes tales como los sensores Fiber Bragg Grating (FBG) o los transductores piezoeléctricos (PZT). Hasta donde los autores saben, no se han realizado estudios serios hasta la fecha abordando la detección de daño debido al despegue en estructuras reforzadas con compuestos CFRP

Vibrational, non-adiabatic and isotopic effects in the dynamics of the H2 + H2+ → H3+ + H reaction: application to plasma modelling

The title reaction is studied using a quasi-classical trajectory method for collision energies between 0.1 meV and 10 eV, considering the vibrational excitation of (Formula presented.) reactant. A new potential energy surface is developed based on a Neural Network many body correction of a triatomics-in-molecules potential, which significantly improves the accuracy of the potential up to energies of 17 eV, higher than in other previous fits. The effect of the fit accuracy and the non-adiabatic transitions on the dynamics are analysed in detail. The reaction cross section for collision energies above 1 eV increases significantly with the increasing of the vibrational excitation of (Formula presented.) ((Formula presented.)), for values up to (Formula presented.) =6. The total reaction cross section (including the double fragmentation channel) obtained for (Formula presented.) =6 matches the new experimental results obtained by Savic, Schlemmer and Gerlich [Chem. Phys. Chem. 21 (13), 1429.1435 (2020). doi:10.1002/cphc.v21.13]. The differences among several experimental setups, for collision energies above 1 eV, showing cross sections scattered/dispersed over a rather wide interval, can be explained by the differences in the vibrational excitations obtained in the formation of (Formula presented.) reactants. On the contrary, for collision energies below 1 eV, the cross section is determined by the long range behaviour of the potential and do not depend strongly on the vibrational state of (Formula presented.). In addition in this study, the calculated reaction cross sections are used in a plasma model and compared with previous results. We conclude that the efficiency of the formation of (Formula presented.) in the plasma is affected by the potential energy surface use

Maintained partial protection against Streptococcus pneumoniae despite B‐cell depletion in mice vaccinated with a pneumococcal glycoconjugate vaccine

Objectives: Anti-CD20 monoclonal antibody therapy rapidly depletes > 95% of CD20+ B cells from the circulation. B-cell depletion is an effective treatment for autoimmune disease and B-cell malignancies but also increases the risk of respiratory tract infections. This effect on adaptive immunity could be countered by vaccination. We have used mouse models to investigate the effects of B-cell depletion on pneumococcal vaccination, including protection against infection and timing of vaccination in relation to B-cell depletion. // Methods: C57BL/6 female mice were B-cell depleted using anti-CD20 antibody and immunized with two doses of Prevnar-13 vaccine either before or after anti-CD20 treatment. B-cell repertoire and Streptococcus pneumoniae–specific IgG levels were measured using whole-cell ELISA and flow cytometry antibody-binding assay. Protection induced by vaccination was assessed by challenging the mice using a S. pneumoniae pneumonia model. // Results: Antibody responses to S. pneumoniae were largely preserved in mice B-cell depleted after vaccination resulting in full protection against pneumococcal infections. In contrast, mice vaccinated with Prevnar-13 while B cells were depleted (with > 90% reduction in B-cell numbers) had decreased circulating anti–S. pneumoniae IgG and IgM levels (measured using ELISA and flow cytometry antibody binding assays). However, some antibody responses were maintained, and, although vaccine-induced protection against S. pneumoniae infection was impaired, septicaemia was still prevented in 50% of challenged mice. // Conclusions: This study showed that although vaccine efficacy during periods of profound B-cell depletion was impaired some protective efficacy was preserved, suggesting that vaccination remains beneficial

Headache of recent onset in adults: a prospective population-based study

One hundred consecutive adult patients with headache of recent onset were prospectively studied. Every patient was examined by craneal CT scan. Their mean age was 46 years (range 17-82). Neurological examination was normal in 80 patients. Organic headache represented 39% of the entire group, and 26% of them had a normal neurological examination. The yield of CT scan in patients with headaches and a normal neurological examination was 22.5% (95% IC: 14%-33%); of which we encountered the following pathologies: intracranial tumors (13), hydrocephalus (2), arachnoid cyst (l), toxoplasmic abscess (1) and parenchymal hemorrhage (1). The clinical characteristics of the headache on their own was insufficient to rule out the possibility of an intracranial tumor. Neuroimaging studies should be performed in all adult patients with non-vascular headache of recent onset, I and previously headache-free individual

Tolerancia, sobrevida y adherencia al tratamiento con Metotrexato en pacientes con artritis reumatoidea

Introducción: Metotrexato (MTX) es la medicación más utilizada en pacientes con Artritis Reumatoidea (AR). Sin embargo, varios autores han cuestionado su éxito debido a la frecuente presencia de eventos adversos y la consiguiente falta de adherencia al tratamiento. Objetivos: determinar la sobrevida al tratamiento con MTX, eventos adversos y causas de discontinuación en pacientes con AR. Material y métodos: se incluyeron pacientes ≥18 años de edad con diagnóstico de AR (criterios ACR/EULAR 2010), en forma consecutiva, que hubiesen iniciado en algún momento tratamiento con MTX. Se consignaron datos sociodemográficos, clínicos y terapéuticos. Se determinó fecha de inicio y suspensión de MTX, forma de administración, tratamientos concomitantes, consumo de café y tabaco, como también presencia de eventos adversos (EA). La adherencia se evaluó utilizando el cuestionario Compliance Questionnaire Rheumatology de 5 ítems (CQR5). Análisis estadístico: estadística descriptiva. Test Chi2 o test exacto de Fisher. Sobrevida del tratamiento por Kaplan-Meier y log Rank. Regresión logística múltiple. Una p <0,05 se consideró significativa