The ability to electrochemically store energy is crucial for the integration of intermittent renewable energy sources such as wind and solar power into modern energy grids. Among a wide variety of ...possible solutions, redox flow batteries (RFBs) are especially attractive as their energy content and power output can be scaled independently, offering a high degree of flexibility. For RFBs, polyoxometalates (POMs) are very appealing as these transition metal oxide nanoclusters exhibit the ability to store multiple electrons in a reversible manner. However, despite the interest in their properties, the link between the POM structure and its redox properties remains unclear. In this contribution, we study the redox potentials of SiW12O404– (SiW 12) and PV14O429– (PV 14) using a number of different theoretical methods. We first adopt the thermodynamic cycle approach combined with quantum chemistry and implicit solvation to estimate the redox potentials. Subsequently, we use molecular dynamics to facilitate an explicit description of the solvent environment. The implicit solvation model is semiquantitative, and problems arise when strong solute–solvent interactions are present. Using two approaches, thermodynamic integration and fractional number of electrons methods, we show that explicitly including the solvent environment can improve the calculated redox potentials for strong solute–solvent interactions and also gives important atomistic insights into its nature and how it changes upon reduction. Our results illustrate the performance of these approaches for addressing the challenging problem of simulating the redox potentials in POMs and provides the framework to develop a more detailed understanding of the structure–property relationships that exist.
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IJS, KILJ, NUK, PNG, UL, UM
Background
Non-tuberculous mycobacteria (NTM) are generally free-living organism, widely distributed in the environment, with sporadic potential to infect. In recent years, there has been a ...significant increase in the global incidence of NTM-related disease, spanning across all continents and an increased mortality after the diagnosis has been reported. The decisions on whether to treat or not and which drugs to use are complex and require a multidisciplinary approach as well as patients’ involvement in the decision process.
Methods and Results
This review aims at describing the drugs used for treating NTM-associated diseases emphasizing the efficacy, tolerability, optimization strategies as well as possible drugs that might be used in case of intolerance or resistance. We also reviewed data on newer compounds highlighting the lack of randomised clinical trials for many drugs but also encouraging preliminary data for others. We also focused on non-pharmacological interventions that need to be adopted during care of individuals with NTM-associated diseases
Conclusions
Despite insufficient efficacy and poor tolerability this review emphasizes the improvement in patients’ care and the needs for future studies in the field of anti-NTM treatments.
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EMUNI, FIS, FZAB, GEOZS, GIS, IJS, IMTLJ, KILJ, KISLJ, MFDPS, NLZOH, NUK, OILJ, PNG, SAZU, SBCE, SBJE, SBMB, SBNM, UKNU, UL, UM, UPUK, VKSCE, ZAGLJ
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•Theoretical analysis of the X-ray spectral changes of polyoxometalates occurring upon reduction.•Super-reduced state of Keggin polyoxometalate leads to formation of 9 Mo-Mo ...bonds.•Deep Neural Network combined with molecular dynamics used to interpret fine structural changes.
A detailed theoretical analysis is performed on the X-ray absorption spectral changes occurring when a Keggin-type polyoxometalate is reduced. Our analysis demonstrates that reduction by 24 electrons leads to the formation of 3 metal triangles containing 9 Mo-Mo bonds; lower than previously reported. By combining molecular dynamics (MD) simulations with a deep neural network (DNN) for predicting X-ray absorption near edge structure (XANES) spectra, we are able to reproduce the trends observed in the experimental spectra and therefore provide insight into the fine structural changes during the initial reduction steps.
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GEOZS, IJS, IMTLJ, KILJ, KISLJ, NLZOH, NUK, OILJ, PNG, SAZU, SBCE, SBJE, UILJ, UL, UM, UPCLJ, UPUK, ZAGLJ, ZRSKP
To determine the relationship between joint symptoms and radiographically identifiable erosions in patients on maintenance hemodialysis for 4 or more years.
A prospective study was carried out on 21 ...patients, who underwent rheumatological evaluation and radiographic surveys of all clinically examined joints. The radiologist was masked to the clinical information and the clinicians were masked to the radiographic findings. Cuprophane dialyzers were used on all patients. The statistical analysis was performed by unpaired t-test and Fisher's exact test.
Ten men and 11 women comprised the 21 patients, of whom 10 had joint symptoms and clinical signs whereas 11 did not. Age, gender, and duration of hemodialysis did not differ significantly between the symptomatic and asymptomatic group. Of the 21 patients, 10 had radiological evidence of erosions and 11 did not. The average age of patients with erosions was 64.9 years; this was significantly different from the age of the group without erosions, which was 54.1 years. The group with radiographic evidence of erosions had been on dialysis for an average of 9.6 years, while those without erosions had received dialysis for an average of 6.4 years. Of the 11 patients without radiographic evidence of erosions, three were symptomatic. Of the 10 patients with erosions, seven had musculoskeletal symptoms, but only in four was there concordance between radiological findings and symptoms of the corresponding joints. The positive predictive value of radiographic erosions in predicting clinically significant disease was 40%. There was poor correlation between the presence of radiographic erosions and clinical signs and symptoms of joint disease.
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EMUNI, FIS, FZAB, GEOZS, GIS, IJS, IMTLJ, KILJ, KISLJ, MFDPS, NLZOH, NUK, OBVAL, OILJ, PNG, SAZU, SBCE, SBJE, SBMB, SBNM, UKNU, UL, UM, UPUK, VKSCE, ZAGLJ
7.
VASCULAR LEIOMYOMA MIMICKING A LIPOMA CORACIN, FABIO LUIZ; DOS SANTOS PAVESI, VANESSA CHRISTINA; PINA, PAULO SÉRGIO SOUZA ...
Oral surgery, oral medicine, oral pathology and oral radiology,
January 2020, 2020-01-00, Volume:
129, Issue:
1
Journal Article
Peer reviewed
Vascular leiomyoma is a benign solitary smooth muscle tumor that occurs more often in the lower extremity. A 21-year-old white woman presented a well-circumscribed, subcutaneous, solitarym moveable, ...painless, soft swelling in left cheek for the last 3 years. Previous trauma and past medical and medication histories were noncontributory. No abnormalities in the overlying oral mucosa were seen. Initial diagnosis was lipoma, and other examinations were requested. The ultrasonography image revealed a mass compatible with an accessory parotid with signs suggestive of sialadenitis, and computed tomography revealed a lesion located below the hypodermis anterior to the masseter muscle and the left parotid gland, suggesting salivary gland tumor. Incisional biopsy showed vascular leiomyoma. Surgical extraoral approach included complete excision guided by the topography of the nodule and to reduce the probability of lesion of the buccal branch of the facial nerve. The initial diagnosis was confirmed, and the patient is free of recurrence.
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GEOZS, IJS, IMTLJ, KILJ, KISLJ, NLZOH, NUK, OILJ, PNG, SAZU, SBCE, SBJE, UILJ, UL, UM, UPCLJ, UPUK, ZAGLJ, ZRSKP
La COVID-19 ha supuesto una disrupción sin precedentes en las cadenas de valor globales, que se está prolongando tanto por las olas de la pandemia como por la invasión de Rusia a Ucrania. En este ...artículo se propone una estrategia, basada en un SVAR identificado con restricción de signos, para estimar el impacto de los cuellos de botella sobre la inflación y la actividad, diferenciándolo del efecto de otras perturbaciones de oferta. La caída del PIB es significativa y persistente, más en la eurozona que en España. La inflación, por su parte, tiende a aumentar, si bien la menor actividad contiene el impacto de los cuellos de botella.
