Discovery of aza-aromatic anolytes for aqueous redox flow batteries via high-throughput screening

Aza-aromatics have recently emerged as a propitious class of electroactive compounds for energy storage in aqueous redox flow batteries (ARFBs). Here, using high-throughput virtual screening (HTVS), we explored a focused chemical subspace of aza-aromatics to determine the top performing candidates as anolytes in ARFBs. First, we designed a virtual chemical library that contains 13,406 aza-aromatic redox pairs, which was populated through the chemical functionalization of alloxazine, phenazine, and indigo backbones with five different R-groups that are known to affect the key battery properties. Then, we predicted the redox potential, aqueous solubility, and the likelihood of decomposition due to the undesirable hydration and tautomerization reactions of the compounds. An analysis of the decomposition thermodynamics of the aza-aromatic subclasses revealed differing correlations between the redox properties and the chemical stability of the compounds, where the latter is found to strongly depend on the type and quantity of the functional groups. Consequently, a total of 516 anolyte candidates that have lower redox potential and higher solubility than a typical anolyte compound, alloxazine 7-carboxylic acid (ACA), have been identified. Additionally, an automated vendor search for the HTVS-predicted top-performing compounds yielded two molecules that are readily purchasable for experimental validation. Finally, an analysis of the quantitative structure-property relationships showed that the mid-sized aza-aromatics, which are not well-explored in experiments, achieved the largest property tunability windows. Based on the new findings, we also propose a molecular engineering strategy in a way to balance the inherent trade-offs among the redox, solubility and chemical stability features of the aza-aromatic anolytes for ARFBs. &nbsp;</p

New and Old Results in Resultant Theory

Resultants are getting increasingly important in modern theoretical physics: they appear whenever one deals with non-linear (polynomial) equations, with non-quadratic forms or with non-Gaussian integrals. Being a subject of more than three-hundred-year research, resultants are of course rather well studied: a lot of explicit formulas, beautiful properties and intriguing relationships are known in this field. We present a brief overview of these results, including both recent and already classical. Emphasis is made on explicit formulas for resultants, which could be practically useful in a future physics research.Comment: 50 pages, 15 figure

Surface Fatigue Behaviour of a WC/aC:H Thin-Film and the Tribochemical Impact of Zinc Dialkyldithiophosphate

In wind turbine gearboxes, (near-)surface initiated fatigue is attributed to be the primary failure mechanism. In this work, the surface fatigue of a hydrogenated tungsten carbide/amorphous carbon (WC/aC:H) thin-film was tested under severe cyclic tribo-contact using PolyAlphaOlefin (PAO) and PAO + Zinc DialkylDithioPhosphate (ZDDP) lubricants. The film was characterised in terms of its structure and chemistry using X-ray diffraction, analytical Transmission Electron Microscopy (TEM) including Electron Energy Loss Spectroscopy (EELS), as well as X-ray Photoelectron Spectroscopy (XPS). The multilayer carbon thin-film exhibited promising surface fatigue performance showing a slight change in the hybridization state of the aC:H matrix. Dehydrogenation of the thin-film and subsequent transformation of cleaved C-H bonds to non planar sp2 carbon rings were inferred from EELS and XPS results. Whilst tribo-induced changes to the aC:H matrix were not influenced by a nanometer-thick ZDDP reaction-film, the rate of oxidation of WC and its oxidation state were affected. Whilst accelerating surface fatigue on a steel surface, the ZDDP-tribofilm protected the WC/aC:H film from surface fatigue. In contrast to the formation of polyphosphates from ZDDP molecules on steel surfaces, it appeared that on the WC/aC:H thin film surface ZDDP molecules decompose to ZnO suppressing the oxidative degradation of WC

Comparing inclination-dependent analyses of kilonova transients

The detection of the optical transient AT2017gfo proved that binary neutron star mergers are progenitors of kilonovae (KNe).Using a combination of numerical-relativity and radiative-transfer simulations, the community has developed sophisticated models for these transients for a wide portion of the expected parameter space. Using these simulations and surrogate models made from them, it has been possible to perform Bayesian inference of the observed signals to infer properties of the ejected matter. It has been pointed out that combining inclination constraints derived from the KN with gravitational-wavemeasurements increases the accuracy with which binary parameters can be estimated, in particular breaking the distance-inclination degeneracy from gravitational wave inference. To avoid bias from the unknown ejecta geometry, constraints on the inclination angle for AT2017gfo should be insensitive to the employed models. In this work, we compare different assumptions about the ejecta and radiative reprocesses used by the community and we investigate their impact on the parameter inference. While most inferred parameters agree, we find disagreement between posteriors for the inclination angle for different geometries that have been used in the current literature. According to our study, the inclusion of reprocessing of the photons between different ejecta types improves the modeling fits to AT2017gfo and, in some cases, affects the inferred constraints. Our study motivates the inclusion of large ~1-mag uncertainties in the KN models employed for Bayesian analysis to capture yet unknown systematics, especially when inferring inclination angles, although smaller uncertainties seem appropriate to capture model systematics for other intrinsic parameters. We can use this method to impose soft constraints on the ejecta geometry of the KN AT2017gfo

TOpic: rare and special cases, the real "Strange cases"

Introduction: The bladder hernia represents approximately 1-3% of all inguinal hernias, where patients aged more than 50 years have a higher incidence (10%). Many factors contribute to the development of a bladder hernia, including the presence of a urinary outlet obstruction causing chronic bladder distention, the loss of bladder tone, pericystitis, the perivesical bladder fat protrusion and the obesity

Living biointerfaces based on non-pathogenic bacteria to direct cell differentiation

Genetically modified Lactococcus lactis, non-pathogenic bacteria expressing the FNIII7-10 fibronectin fragment as a protein membrane have been used to create a living biointerface between synthetic materials and mammalian cells. This FNIII7-10 fragment comprises the RGD and PHSRN sequences of fibronectin to bind α5β1 integrins and triggers signalling for cell adhesion, spreading and differentiation. We used L. lactis strain to colonize material surfaces and produce stable biofilms presenting the FNIII7-10 fragment readily available to cells. Biofilm density is easily tunable and remains stable for several days. Murine C2C12 myoblasts seeded over mature biofilms undergo bipolar alignment and form differentiated myotubes, a process triggered by the FNIII7-10 fragment. This biointerface based on living bacteria can be further modified to express any desired biochemical signal, establishing a new paradigm in biomaterial surface functionalisation for biomedical applications

A new measurement of the Hubble constant using Type Ia supernovae calibrated with surface brightness fluctuations

We present a new calibration of the peak absolute magnitude of SNe Type Ia based on the Surface Brightness Fluctuations (SBF) method, aimed at measuring the value of the Hubble constant. We build a sample of calibrating anchors consisting of 24 SNe hosted in galaxies having SBF distance measurements. Applying a hierarchical Bayesian approach, we calibrate the SNe luminosity and extend it into the Hubble flow by using a sample of 96 SNe Ia in the redshift range $0.02 < z < 0.075$, extracted from the Combined Pantheon Sample. We estimate a value of $H_0 = 70.50 \pm 2.37(stat) \pm 3.38(sys)$ $\text{km}\ \text{s}^{-1}\ \text{Mpc}^{-1}$(i.e.$3.4\% stat, 4.8\% sys$), which is in agreement with the value obtained using the tip of the red giant branch calibration, and consistent within the errors with the value obtained from SNe Type Ia calibrated with Cepheids and the one inferred from the analysis of the cosmic microwave background. We find that the SNe Ia distance moduli calibrated with SBF are on average larger by 0.07 mag than the ones calibrated with Cepheids. Our results point to possible differences among SNe in different types of galaxies, which could originate from different local environments and/or SNe Ia progenitor properties. Sampling different host galaxy type, SBF offers a complementary approach to Cepheids which is important in addressing possible systematics. As the SBF method has the ability to reach larger distances than Cepheids, the impending entry of LSST and JWST into operation will increase the number of SNe Ia hosted in galaxies where SBF distances can be measured, making SBF measurements attractive for improving the calibration of SNe Ia, and in the estimation of$H_0$.Comment: 22 pages, 14 figures, 9 tables. Comments are very welcom

Solar photo-Fenton at mild conditions to treat a mixture of six emerging pollutants

The applicability of photo-Fenton to degrade a mixture of emerging pollutants (EPs) namely amoxycillin, acetaminophen, acetemiprid, caffeine, clofibric acid and carbamazepine has been studied at different scenarios. At high concentrations, acidic photo-Fenton was able to achieve a fast removal of the EPs. Although, complete mineralization was not reached, the toxicity of the solution was decreased according to the respiration of activated sludge and luminescence of Vibrio fischeri assays, although according to this last assay a transitory enhancement of the toxicity was found, attributable to the formation of toxic byproducts such as phenols, chlorophenols and chlorinated pyrydines. Experiments carried out with 5 mg/l of each EP showed that at neutral media the process was two orders of magnitude less efficient than at acidic pH, although it was still able to remove the EPs. The aqueous matrix has a remarkable effect on the process as the presence of humic acids increased the reaction rate and inorganic salts played an inhibitory role. Finally, experiments performed with 10 lg/l of each EP showed that under those experimental conditions nearly complete removal of the EPs was reached with neutral photo-Fenton after 120 min of irradiation; in this case, humic substances played a disfavorable role.We want to thank the financial support of Spanish Ministerio de Ciencia e Innovacion (CTQ 2009-13459-0O5-03) and (CTQ 2009-3459-C05-01).Bernabeu García, A.; Palacios Guillem, S.; Vicente Candela, R.; Vercher Pérez, RF.; Malato Rodríguez, S.; Arques Sanz, A.; Amat Payá, AM. (2012). Solar photo-Fenton at mild conditions to treat a mixture of six emerging pollutants. Chemical Engineering Journal. 198:65-72. https://doi.org/10.1016/j.cej.2012.05.056S657219

Global Retinoblastoma Treatment Outcomes Association with National Income Level

Purpose: To compare metastasis-related mortality, local treatment failure, and globe salvage after retinoblastoma in countries with different national income levels. Design: International, multicenter, registry-based retrospective case series. Participants: Two thousand one hundred ninety patients, 18 ophthalmic oncology centers, and 13 countries on 6 continents. Methods: Multicenter registry-based data were pooled from retinoblastoma patients enrolled between January 2001 and December 2013. Adequate data to allow American Joint Committee on Cancer staging, eighth edition, and analysis for the level, as defined by the 2017 United Nations World Population Prospects, and included high-income countries (HICs), upper middle-income countries (UMICs), and lower middle-income countries (LMICs). Patient survival was estimated with the Kaplan-Meier method. Logistic and Cox proportional hazards regression models were used to determine associations between national income and treatment outcomes. Main Outcome Measures: Metastasis-related mortality and local treatment failure (defined as use of secondary enucleation or external beam radiation therapy). Results: Most (60%) study patients resided in UMICs and LMICs. The global median age at diagnosis was 17.0 months and higher in UMICs (20.0 months) and LMICs (20.0 months) than HICs (14.0 months; P < 0.001). Patients in UMICs and LMICs reported higher rates of disease-specific metastasis-related mortality and local treatment failure. As compared with HICs, metastasis-related mortality was 10.3-fold higher for UMICs and 9.3-fold higher for LMICs, and the risk for local treatment failure was 2.2-fold and 1.6-fold higher, respectively (all P < 0.001). Conclusions: This international, multicenter, registry-based analysis of retinoblastoma management revealed that lower national income levels were associated with significantly higher rates of metastasis-related mortality, local treatment failure, and lower globe salvage. (C) 2020 by the American Academy of Ophthalmology.Peer reviewe