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We investigated the impact of quantum confinement on the band gap of chalcogenides 2D nanostructures by means of density functional theory. We studied six different systems: MoS2, WS2, SnS2, GaS, InSe, and HfS2 and we simulated nanosheets of increasing thickness, ranging from ultrathin films to ∼10-13 nm thick slabs, a size where the properties converge to the bulk. In some cases, the convergence of the band gap with slab thickness is rather slow, and sizeable deviations from the bulk value are still present with few nm-thick sheets. The results of the simulations were compared with the available experimental data, finding a quantitative agreement. The impact of quantum confinement can be rationalized in terms of effective masses of electrons and holes and system’s size. These results show the possibility of reliably describing quantum confinement effects on systems for which experimental data are not available.

The description of the band gap of halide perovskites at the level of density functional theory (DFT) has been subject of several studies but still presents significant problems and deviations from experimental values. Various approaches have been proposed, including the use of system-specific hybrid functionals with a variable amount of exact exchange or the explicit inclusion of spin-orbit coupling (SOC) effects. In this work, we present a pragmatic recipe to compute the band gap of halide perovskites with a minimum average error. The recipe is tested on a set of 36 halide perovskites of the type ABX3 [A = Cs, methyl-ammonium (MA), and formamidinium (FA); B = Ge, Sn, and Pb; and X = Cl, Br, and I] for which experimental estimates of the band gap have been reported in the literature. Upon assessment of the accuracy of commonly used DFT functionals and the analysis of their performances based on error and statistical analysis, we suggest a strategy to compute band gaps in halide perovskites with a single functional. This is based on the use of the hybrid HSE06 functional where SOC is included exclusively for Pb-containing compounds. The results are rationalized in terms of the materials' chemical nature and are corroborated by the prediction of their expected efficiencies in solar cells. The calculated efficiencies from band gaps obtained with the proposed approach closely follow the experimental trend, demonstrating the importance of adopting a reliable but material-independent computational strategy to screen new halide perovskite materials for solar energy conversion.

Systematic and comprehensive characterisation of shear and solid-liquid separation properties of sludge across a wide range of solids concentration and volatile solids destruction (VSD) is critical for design and optimization of the anaerobic digestion process. In addition, there is a need for studies at the psychrophilic temperature range as many unheated anaerobic digestion processes are operated under ambient conditions with minimal self-heating. In this study, two digesters were operated at different combinations of operating temperature (15-25 °C) and hydraulic retention time (16-32 d) to ensure a wide range of VSD in the range of 0.42-0.7 was obtained. For shear rheology, the viscosity increased 1.3 to 3.3 times with the increase of VSD from 43 % to 70 %, while other parameters (temperature, VS fraction) having a negligible impact. Analysis of a hypothetical digester indicated that there is an optimum VSD range 65-80 % where increase in viscosity due to the higher VSD is balanced by the decrease in solids concentration. For solid-liquid separation, a thickener model and a filtration model were used. No significant impact of VSD on the solids flux, underflow solids concentrations or specific solids throughput was observed in the thickener and filtration model. However, there was an increase in average cake solids concentration from 21 % to 31 % with increase of VSD from 55 % to 76 %, indicating better dewatering behaviour.

Age-related macular degeneration (AMD) is the leading cause of severe irreversible central vision loss in individuals over 65 years old. Genome-wide association studies (GWASs) have shown that the region at chromosome 10q26, where the age-related maculopathy susceptibility (ARMS2/LOC387715) and HtrA serine peptidase 1 (HTRA1) genes are located, represents one of the strongest associated loci for AMD. However, the underlying biological mechanism of this genetic association has remained elusive. In this article, we extensively review the literature by us and others regarding the ARMS2/HTRA1 risk alleles and their functional significance. We also review the literature regarding the presumed function of the ARMS2 protein and the molecular processes of the HTRA1 protein in AMD pathogenesis in vitro and in vivo, including those of transgenic mice overexpressing HtrA1/HTRA1 which developed Bruch's membrane (BM) damage, choroidal neovascularization (CNV), and polypoidal choroidal vasculopathy (PCV), similar to human AMD patients. The elucidation of the molecular mechanisms of the ARMS2 and HTRA1 susceptibility loci has begun to untangle the complex biological pathways underlying AMD pathophysiology, pointing to new testable paradigms for treatment.

X-ray computed tomography (X-ray CT) is a non-destructive method of soil analysis which can provide three-dimensional (3D) view, quantitative information of the internal organization of the soil. In this paper, we discuss the potential application of X-ray CT in characterization of soil properties like porosity and pore size distribution (PSD), root architecture, soil phase classification, water and solute transport in soil, and highlight the research during last 10–15 years. Here, we review the recent development of X-ray CT in soil science, use of artificial intelligence and machine learning in image analysis, point out the major challenges associated with its use, discuss few improvements to overcome these difficulties and elaborate the possible future technological developments for non-invasive/destructive soil characterization by integrating X-ray CT with recently available complementary techniques.

Materials for post Li-ion batteries are attracting an increasing interest. Here we have studied the fundamental properties of multi-valent Al and Ca ions intercalated into V2O5 and MoO3 layered oxides. To this end we performed Density Functional Theory calculations using a Hubbard U correction for the electronic structure of the oxides and including dispersion forces. We simulated very low loadings of the intercalated Al and Ca atoms, and we studied both stoichiometric and reduced oxides. Intercalation of the Al and Ca atoms within the oxide layers (intra-layer) and in the spaces between the layers (inter-layer) has been compared. In V2O5 inter-layer intercalation is preferred, and gives rise to theoretical voltages of 1.54 V for Al and of 3.08 V for Ca; for comparison, the theoretical voltage for a Li-V2O5 battery is 3.51 V. Al can also be incorporated within the V2O5 layers, but with a smaller binding energy, while Ca, bigger, is only stable in the inter-layer sites. The situation is partly different on MoO3. Here in fact Ca is stable only in inter-layer sites, and gives rise to theoretical voltages of 1.65 V. Al, on the contrary, prefers to be incorporated into the MoO3 layers, giving rise to a similar theoretical voltage of 1.60 V. For comparison, a Li- MoO3 battery has a computed voltage of 2.16 V. The reduced forms of V2O5 and MoO3 have also been considered. Here the O atoms that are more easily removed are those of the vanadyl, V=O, and molibdyl, Mo=O, groups. The only case where there an increase of the voltage is for Al and Ca intercalation into reduced V2O5, provided that the Al and Ca ions are near an oxygen vacancy, but not in the vacancy. In MoO3 the formation of oxygen vacancies is detrimental for the intercalation process.

The role of the support in tuning the properties of transition metal (TM) atoms is studied by means of density functional theory calculations. We have considered the adsorption of Cu, Ag, Au, Ni, Pd, and Pt atoms on crystalline silica bilayers, either free-standing or supported on Ru(0001) and Pt(111) metal surfaces. These systems have been compared with an hydroxylated SiO2/Si(100) film simulating the native oxide formed on a silicon wafer. The properties of the TM atoms change significantly on the various supports. While the unsupported silica bilayer weakly binds some of the TM atoms studied, the SiO2/Ru(0001) or SiO2/Pt(111) supports exhibit enhanced reactivity, sometimes resulting in a net electron transfer with the formation of charged species. Differences in the behavior of SiO2/Ru(0001) and SiO2/Pt(111) are rationalized in terms of different work functions and metal/oxide interfacial distances. No electron transfer is observed on the SiO2/Si(100) films. Here, the presence of hydroxyl groups on the surface provides relatively strong binding sites for the TM atoms that can be stabilized by the interaction with one or two OH groups. The final aspect that has been investigated is the porosity of the silica bilayer, at variance with the dense SiO2/Si(100) film. Depending on the atomic size, some TM atoms can penetrate spontaneously through the six-membered silica rings and become stabilized in the pores of the bilayer or at the SiO2/metal interface. This study shows how very different chemical properties can be obtained by depositing the same TM atom on different silica supports.

Optical coherence tomography (OCT) is an invaluable imaging tool in detecting and assessing diabetic macular edema (DME). Over the past decade, there have been different proposed OCT-based classification systems for DME. In this review, we present an update of spectral-domain OCT (SDOCT)-based DME classifications over the past 5 years. In addition, we attempt to summarize the proposed OCT qualitative and quantitative parameters from different classification systems in relation to disease severity, risk of progression, and treatment outcome. Although some OCT-based measurements were found to have prognostic value on visual outcome, there has been a lack of consensus or guidelines on which parameters can be reliably used to predict treatment outcomes. We also summarize recent literatures on the prognostic value of these parameters including quantitative measures such as macular thickness or volume, central subfield thickness or foveal thickness, and qualitative features such as the morphology of the vitreoretinal interface, disorganization of retinal inner layers, ellipsoid zone disruption integrity, and hyperreflec-tive foci. In addition, we discuss that a framework to assess the validity of biomarkers for treatment outcome is essentially important in assessing the prognosis before deciding on treatment in DME. Finally, we echo with other experts on the demand for updating the current diabetic retinal disease classification.

Scum builds up in covered anerobic lagoons that reduces hydraulic retention time, inhibits biogas capture, and damages lagoon covers. We demonstrate that the majority of this biomass sinks when degassed, indicating it mostly consists of undigested sludge floated by biogas. Thus, scum accumulation is inevitable and is not prevented by source control of fats, oils and floating debris; scum must be periodically and mechanically removed. We develop a theory of scum consolidation and desaturation driven by buoyancy and evaporation, and measure scum permeability and compressibility, to predict scum behaviour. Continued scum accumulation leads to densification and eventually crusting. The recommended scum management technique involves frequent agitation at low accumulation to liberate biogas, sinking biomass to digest it.

The formation of a floating scum layer on the liquid surface of covered anaerobic lagoons prevents optimal and efficient lagoon operation. Scum can reduce hydraulic retention time, inhibit biogas capture and cause damage to lagoon covers. Managing the negative impact of scum requires understanding what scum is, how it forms and how it consolidates. This paper presents measurements of the physical and mechanical properties of scum and sludge samples from two covered anaerobic lagoons that alternatively treat municipal and abattoir waste. Both scum samples consisted of a large proportion of suspended solids that sank once the sample was diluted, degassed and mixed, indicating that sludge flotation and buoyancy due to biogas generation is a major contributor to scum accumulation. Total and soluble chemical oxygen demand and volatile solids in the scum are approximately 90 % higher than in sludge, which indicates that scum has a large proportion of undigested solids. Fourier-transform infrared spectroscopy demonstrates that scum and sludge have similar organic matter, with both including fats, oils, greases, proteins, and polysaccharides. Scum formation due to gas buoyancy implies that scum accumulation is inevitable and controlling fats, oils, and greases at the source of the wastewater is not enough to stop scum formation. Scum accumulation increases due to buoyancy, which drives scum compaction and increases the strength of the scum, as demonstrated by the measurement of scum compressional rheology. Scum management techniques that disturb the scum layer early enough to release the entrapped gas enable the scum to sink and get digested, thus minimising the impact of scum formation.

Size, shape, and chemical properties of nanoparticles are powerful tools to modulate the optical and physicochemical properties of a particle suspension. Despite having many methods to synthesize anisotropic nanoparticles, often there are challenges in terms of controlling the polydispersity, shape, size, or composition of anisotropic nanoparticles. This work has been inspired by the potential for developing a unique pathway to make different shaped monodispersed anisotropic nano- and microparticles with large flexibility in material choice. Compared to existing methods, this state-of-the-art nanolithographic method is fast, easy to prototype, and much simple in terms of its mechanical requirement. We show that this technique has been efficiently used to make a variety of anisotropic nano- and microparticles of different shapes, such as triangular prisms, ovals, disks, flowers, and stairs following the same pathway, at the same time showing the potential of being flexible with respect to the composition of the particles. The thermal scanning probe lithographic method in combination with dry reactive ion etching was used to make two-dimensional and three-dimensional templates for the fabrication of anisotropic nano- and microparticles. Deposition of different metal/metal oxides by the electron-beam evaporation method onto these templates allowed us to fabricate a range of nanomaterials according to the required functionality in potential applications. The particles were characterized by atomic force microscopy, He-ion microscopy, scanning electron microscopy, and dynamic light scattering to ensure that the developed method is reproducible, flexible, and robust in choosing the shapes for making monodispersed anisotropic nanoparticles with great control over shape and size.

Sedimentation in waste water is a heavily studied topic, but mainly focused on hindered and compression settling in secondary sludge, a largely monodispersed solids, where bulk sedimentation velocity is effectively described by functions such as double Vesilind (Takacs). However, many waste water solids, including primary sludge and anaerobic digester effluent are polydispersed, for which application of velocity functions is not well understood. These systems are also subject to large concentration gradients, and poor availability of settling velocity functions has limited design and computational fluid dynamic (CFD) analysis of these units. In this work, we assess the use of various sedimentation functions in single and multi-dimensional domains, comparing model results against multiple batch settling tests at a range of high and low concentrations. Both solids concentration and sludge bed height (interface) over time are measured and compared. The method incorporates uncertainty analysis using Monte Carlo regression, DIRECT (dividing rectangles), and Newton optimisation. It was identified that a double Vesilind (Takacs) model was most effective in the dilute regime (<1%v/v), but could not effectively fit high solids concentrations (>1%v/v) without a substantial (50%) decrease in effective maximum sedimentation velocity (V0). Other parameters (Rh, Rp) did not change. A power law velocity model (Diehl) was significantly less predictive at low concentrations, and not significantly better at higher concentrations. The optimised model (with reduction in V0) was tested vs a standard (optimised) double Vesilind velocity model in a simple primary sedimentation unit, and resulted in deviation from -12% to +18% in solids capture prediction from underload to overload (washout) conditions, indicating that the effect is important in CFD based analysis of these systems.

This contains a set of MATLAB scripts and data that were used to generate the figures and results in the manuscripts.

In unstructured urban canals, regulation-aware interactions with other vessels are essential for collision avoidance and social compliance. In this paper, we propose a regulations aware motion planning framework for Autonomous Surface Vessels (ASVs) that accounts for dynamic and static obstacles. Our method builds upon local model predictive contouring control (LMPCC) to generate motion plans satisfying kino-dynamic and collision constraints in real-time while including regulation awareness. To incorporate regulations in the planning stage, we propose a cost function encouraging compliance with rules describing interactions with other vessels similar to COLlision avoidance REGulations at sea (COLREGs). These regulations are essential to make an ASV behave in a predictable and socially compliant manner with regard to other vessels. We compare the framework against baseline methods and show more effective regulation-compliant avoidance of moving obstacles with our motion planner. Additionally, we present experimental results in an outdoor environment., Green Open Access added to TU Delft Institutional Repository 'You share, we take care!' - Taverne project https://www.openaccess.nl/en/you-share-we-take-care Otherwise as indicated in the copyright section: the publisher is the copyright holder of this work and the author uses the Dutch legislation to make this work public., Learning & Autonomous Control

An increasing number of elderly patients are being affected by traumatic brain injury (TBI) and a significant proportion are on pre-hospital antithrombotic therapy for cardio- or cerebrovascular indications. We have quantified the impact of antiplatelet/anticoagulant (APAC) agents on radiological lesion progression in acute TBI, using a novel, semi-automated approach to volumetric lesion measurement, and explored the impact of use on clinical outcomes in the Collaborative European NeuroTrauma Effectiveness Research in Traumatic Brain Injury (CENTER-TBI) study. We used a 1:1 propensity-matched cohort design, matching controls to APAC users based on demographics, baseline clinical status, pre-injury comorbidities, and injury severity. Subjects were selected from a pool of patients enrolled in CENTER-TBI with computed tomography (CT) scan at admission and repeated within 7 days of injury. We calculated absolute changes in volume of intraparenchymal, extra-axial, intraventricular, and total intracranial hemorrhage (ICH) between scans, and compared volume of hemorrhagic progression, proportion of patients with significant degree of progression (>25% of initial volume), proportion with new ICH on follow-up CT, as well as clinical course and outcomes. A total of 316 patients were included (158 APAC users; 158 controls). The mean volume of progression was significantly higher in the APAC group for extra-axial (3.1 vs. 1.3 mL, p = 0.01), but not intraparenchymal (3.8 vs. 4.6 mL, p = 0.65), intraventricular (0.2 vs. 0.0 mL, p = 0.79), or total intracranial hemorrhage (ICH; 7.0 vs. 6.0 mL, p = 0.08). More patients had significant hemorrhage growth (54.1 vs. 37.0%, p = 0.003) and delayed ICH (4 of 18 vs. none; p = 0.04) in the APAC group compared with controls, but this was not associated with differences in length of stay (LOS), rates of neurosurgical intervention, mortality or Glasgow Outcome Scale Extended (GOS-E) score at 6 months. Pre-injury use of antithrombotic agents

Failure of cerebral autoregulation has been linked to unfavorable outcome after traumatic brain injury (TBI). Preliminary evidence from a small, retrospective, single-center analysis suggests that autoregulatory dysfunction may be associated with traumatic lesion expansion, particularly for pericontusional edema. The goal of this study was to further explore these associations using prospective, multi-center data from the Collaborative European Neurotrauma Effectiveness Research in TBI (CENTER-TBI) and to further explore the relationship between autoregulatory failure, lesion progression, and patient outcome. A total of 88 subjects from the CENTER-TBI High Resolution ICU Sub-Study cohort were included. All patients had an admission computed tomography (CT) scan and early repeat scan available, as well as high-frequency neurophysiological recordings covering the between-scan interval. Using a novel, semiautomated approach at lesion segmentation, we calculated absolute changes in volume of contusion core, pericontusional edema, and extra-axial hemorrhage between the imaging studies. We then evaluated associations between cerebrovascular reactivity metrics and radiological lesion progression using mixed-model regression. Analyses were adjusted for baseline covariates and non-neurophysiological factors associated with lesion growth using multi-variate methods. Impairment in cerebrovascular reactivity was significantly associated with progression of pericontusional edema and, to a lesser degree, intraparenchymal hemorrhage. In contrast, there were no significant associations with extra-axial hemorrhage. The strongest relationships were observed between RAC-based metrics and edema formation. Pulse amplitude index showed weaker, but consistent, associations with contusion growth. Cerebrovascular reactivity metrics remained strongly associated with lesion progression after taking into account contributions from non-neurophysiological factors and mean cerebral perfusion pres

Introduction: Urinary tract infections (UTIs) affect more than 150 million individuals annually. A strong correlation exists between bladder epithelia invasion by uropathogenic bacteria and patients with recurrent UTIs. Intracellular bacteria often recolonise epithelial cells post-antibiotic treatment. We investigated whether N-acetylcysteine (NAC) could prevent uropathogenic E. coli and E. faecalis bladder cell invasion, in addition to its effect on uropathogens when used alone or in combination with ciprofloxacin. Methods: An invasion assay was performed in which bacteria were added to bladder epithelial cells (BECs) in presence of NAC and invasion was allowed to occur. Cells were washed with gentamicin, lysed, and plated for enumeration of the intracellular bacterial load. Cytotoxicity was evaluated by exposing BECs to various concentrations of NAC and quantifying the metabolic activity using resazurin at different exposure times. The effect of NAC on the preformed biofilms was also investigated by treating 48 h biofilms for 24 h and enumerating colony counts. Bacteria were stained with propidium iodide (PI) to measure membrane damage. Results: NAC completely inhibited BEC invasion by multiple E. coli and E. faecalis clinical strains in a dose-dependent manner (p < 0.01). This was also evident when bacterial invasion was visualised using GFP-tagged E. coli. NAC displayed no cytotoxicity against BECs despite its intrinsic acidity (pH ~2.6), with >90% cellular viability 48 h post-exposure. NAC also prevented biofilm formation by E. coli and E. faecalis and significantly reduced bacterial loads in 48 h biofilms when combined with ciprofloxacin. NAC visibly damaged E. coli and E. faecalis bacterial membranes, with a threefold increase in propidium iodide-stained cells following treatment (p < 0.05). Conclusions: NAC is a non-toxic, antibiofilm agent in vitro and can prevent cell invasion and IBC formation by uropathogens, thus providing a potentially novel and effica

The quorum sensing (QS) system in multi-drug-resistant bacteria such as P. aeruginosa is primarily responsible for the development of antibiotic resistance and is considered an attractive target for antimicrobial drug discovery. In this study, we synthesised a series of novel selenourea and thiourea-containing dihydropyrrol-2-one (DHP) analogues as LasR antagonists. The selenium DHP derivatives displayed significantly better quorum-sensing inhibition (QSI) activities than the corresponding sulphur analogues. The most potent analogue 3e efficiently inhibited the las QS system by 81% at 125 µM and 53% at 31 µM. Additionally, all the compounds were screened for their minimum inhibitory concentration (MIC) against the Gram-positive bacterium S. aureus, and interestingly, only the selenium analogues showed antibacterial activity, with 3c and 3e being the most potent with a MIC of 15.6 µM.

The dendritic cell is the responsible cell that keeps the balance of the immune system. In this thesis we demonstrate the consequences of dendritic cell activation, namely that this results in autoimmunity.

Diabetic retinopathy (DR) is a global health burden. Screening for sight-threatening DR (STDR) is the first cost-effective step to decrease this burden. We analyzed the similarities and variations between the recent country-specific and the International Council of Ophthalmology (ICO) DR guideline to identify gaps and suggest possible solutions for future universal screening. We selected six representative national DR guidelines, one from each World Health Organization region, including Canada (North America), England (Europe), India (South- East Asia), Kenya (Africa), New Zealand (Western Pacific), and American Academy of Ophthalmology Preferred Practice Pattern (used in Latin America and East Mediterranean). We weighed the newer camera and artificial intelligence (AI) technology against the traditional screening methodologies. All guidelines agree that screening for DR and STDR in people with diabetes is currently led by an ophthalmologist; few engage non-ophthalmologists. Significant variations exist in the screening location and referral timelines. Screening with digital fundus photography has largely replaced traditional slit-lamp examination and ophthalmoscopy. The use of mydriatic digital 2-or 4-field fundus photography is the current norm; there is increasing interest in using non-mydriatic fundus cameras. The use of automated DR grading and tele-screening is currently sparse. Country-specific guidelines are necessary to align with national priorities and human resources. International guidelines such as the ICO DR guidelines remain useful in countries where no guidelines exist. Validation studies on AI and tele-screening call for urgent policy decisions to integrate DR screening into universal health coverage to reduce this global public health burden.

In this work we have investigated the dissociation of hydrogen rich CH4 and NH3 molecules along with CO2 on the surface of pristine and various defect induced TiS2 monolayer. The aim is to see whether the monolayer surfaces are able to produce H2 by decomposing the feedstock adsorbates and also to examine whether it can be a sorbent for CO2. We have tried to explore a monolayer surface which can simultaneously act as a catalyst to dissociate CH4, as well as to adsorb CO2 which is the only harmful by-product in steam reforming method for hydrogen production from CH4. The hydrogen generation has been predicted from the nature of gas adsorption, and the adsorption energies have been estimated to see whether it falls under chemisorption or physisorption range. Both S and Ti vacancy defects have been studied and the first-principles electronic structure calculation helps to envisage the charge redistribution of the three adsorbates on both pristine and defective TiS2 surfaces., QC 20210602

The Pseudomonas quinolone system (pqs) is one of the key quorum sensing systems in antibiotic-resistant P. aeruginosa and is responsible for the production of virulence factors and biofilm formation. Thus, synthetic small molecules that can target the PqsR (MvfR) receptor can be utilized as quorum sensing inhibitors to treat P. aeruginosa infections. In this study, we report the synthesis of novel thioether-linked dihydropyrrol-2-one (DHP) analogues as PqsR antagonists. Compound 7g containing a 2-mercaptopyridyl linkage effectively inhibited the pqs system with an IC50 of 32 µM in P. aeruginosa PAO1. Additionally, these inhibitors significantly reduced bacterial aggregation and biofilm formation without affecting planktonic growth. The molecular docking study suggest that these inhibitors bind with the ligand binding domain of the MvfR as a competitive antagonist.

The outbreak of coronavirus disease 2019 (COVID-19), caused by the virus severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has already created emergency situations in almost every country of the world. The disease spreads all over the world within a very short period of time after its first identification in Wuhan, China in December, 2019. In India, the outbreak, starts on 2nd March, 2020 and after that the cases are increasing exponentially. Very high population density, the unavailability of specific medicines or vaccines, insufficient evidences regarding the transmission mechanism of the disease also make it more difficult to fight against the disease properly in India. Mathematical models have been used to predict the disease dynamics and also to assess the efficiency of the intervention strategies in reducing the disease burden. In this work, we propose a mathematical model to describe the disease transmission mechanism between the individuals. Our proposed model is fitted to the daily new reported cases in India during the period 2nd March, 2020 to 12th November, 2020. We estimate the basic reproduction number, effective reproduction number and epidemic doubling time from the incidence data for the above-mentioned period. We further assess the effect of implementing preventive measures in reducing the new cases. Our model projects the daily new COVID-19 cases in India during 13th November, 2020 to 25th February, 2021 for a range of intervention strength. We also investigate that higher intervention effort is required to control the disease outbreak within a shorter period of time in India. Moreover, our analysis reveals that the strength of the intervention should be increased over the time to eradicate the disease effectively.

Cloud object stores such as Amazon S3 are some of the largest and most cost-effective storage systems on the planet, making them an attractive target to store large data warehouses and data lakes. Unfortunately, their implementation as key-value stores makes it difficult to achieve ACID transactions and high performance: metadata operations such as listing objects are expensive, and consistency guarantees are limited. In this paper, we present Delta Lake, an open source ACID table storage layer over cloud object stores initially developed at Databricks. Delta Lake uses a transaction log that is compacted into Apache Parquet format to provide ACID properties, time travel, and significantly faster metadata operations for large tabular datasets (e.g., the ability to quickly search billions of table partitions for those relevant to a query). It also leverages this design to provide high-level features such as automatic data layout optimization, upserts, caching, and audit logs. Delta Lake tables can be accessed from Apache Spark, Hive, Presto, Redshift and other systems. Delta Lake is deployed at thousands of Databricks customers that process exabytes of data per day, with the largest instances managing exabyte-scale datasets and billions of objects.

The Pseudomonas quinolone system (PQS) is one of the three major interconnected quorum sensing signaling systems in Pseudomonas aeruginosa. The virulence factors PQS and HHQ activate the transcription regulator PqsR (MvfR), which controls several activities in bacteria, including biofilm formation and upregulation of PQS biosynthesis. The enzyme anthraniloyl-CoA synthetase (PqsA) catalyzes the first and critical step in the biosynthesis of quinolones; therefore, it is an attractive target for the development of anti-virulence therapeutics against Pseudomonas resistance. Herein, we report the design and synthesis of novel triazole nucleoside-based anthraniloyl- adenosine monophosphate (AMP) mimics. These analogues had a major impact on the morphology of bacterial biofilms and caused significant reduction in bacterial aggregation and population density. However, the compounds showed only limited inhibition of PQS and did not exhibit any effect on pyocyanin production.

Charge order is now accepted as an integral constituent of cuprate high-temperature superconductors, one that is intimately related to other electronic instabilities including antiferromagnetism and superconductivity1–11. Unlike conventional Peierls density waves, the charge correlations in cuprates have been predicted to display a rich momentum space topology depending on the underlying fermiology12–18. However, charge order has only been observed along the high-symmetry Cu–O bond directions. Here, using resonant soft X-ray scattering, we investigate the evolution of the full momentum space topology of charge correlations in T′-(Nd,Pr)2CuO4 as a function of electron doping. We report that, when the parent Mott insulator is doped, charge correlations first emerge with full rotational symmetry in momentum space, indicating glassy charge density modulation in real space possibly seeded by local defects. At higher doping levels, the orientation of charge correlations is locked to the Cu–O bond directions, restoring a more conventional long-ranged bidirectional charge order. Through charge susceptibility calculations, we reproduce the evolution in topology of charge correlations across the antiferromagnetic phase boundary and propose a revised phase diagram of T′-Ln2CuO4 with a superconducting region extending toward the Mott limit.

Reproduction of the band gaps of semiconductors and insulators represents a well-known problem for standard DFT approaches based on semilocal functionals. The problem can be partly solved using hybrid functionals, in which a given portion of exact exchange is mixed with the DFT exchange. Recently, a new class of dielectric-dependent functionals has been introduced in which the amount of exact exchange is derived from the static dielectric function of a given compound. In this study we considered in a systematic way on an equal footing a set of 24 nonmagnetic three-dimensional (3D) bulk metal oxides and 24 quasi-two-dimensional (quasi-2D) semiconductors (oxides, hydroxides, chlorides, oxyhalides, nitrides, and transition metal dichalcogenides) and computed the corresponding Kohn-Sham band gaps with three global hybrid functionals and four range-separated hybrid functionals. These in turn were divided into standard (PBE0, B3LYP, HSE06, SC-BLYP) and dielectric-dependent (DD-B3LYP, DD-SC-BLYP, DD-CAM-B3LYP) functionals. We also performed a statistical analysis of the DFT data set along with structural parameters of these 2D and 3D materials. The surprising result is that overall there is no real improvement with the use of dielectric-dependent functionals compared to PBE0, HSE06, and B3LYP. Short-range DD-SC-BLYP gives a minor improvement in the band gaps for bulk metal oxides compared with standard SC-BLYP, but the mean absolute error is still 0.12 eV higher than with B3LYP. The use of dielectric-dependent standard or short-range functionals such as DD-B3LYP or DD-HSE06 worsens the situation. However, the dielectric-dependent version of the long-range-separated functional implemented with the Coulomb attenuating method (CAM), DD-CAM-B3LYP, leads to a clear improvement for band gaps of quasi-2D materials. On the basis of this analysis, the conclusion is that the use of a standard hybrid functional such as B3LYP or HSE06 is recommended for nonmagnetic bulk 3D metal oxide

Analytic fits to the recommended electron-impact excitation and ionization cross sections for Be I are presented. The lowest 19 terms of configurations 2snl (n= 4) and 2p2 terms below the first ionization limit are considered. The fits are based on the accurate calculations with the convergent close coupling (CCC) method as well as the B-spline R-matrix (BSR) approach. The fitted cross sections provide rate coefficients that are believed to approximate the original data within 10% with very few exceptions. The oscillator strengths for the dipole-allowed transitions between all the considered states are calculated with the relativistic multi-configuration Dirac–Hartree–Fock (MCDHF) approach and compared with the CCC and BSR results. This comparison shows a very good agreement except for a handful of cases with likely strong cancellations.

We present electron-impact coherence parameters (EICP) for electron-impact excitation of 41P1 state of zinc atoms for collision energies 40 eV and 60 eV. The experimental results are presented together with convergent close-coupling and relativistic distorted-wave approximation theoretical predictions. The results are compared and discussed with EICP data for collision energies 80 eV and 100 eV.

Service providers and vendors are moving toward a network virtualized core, whereby multiple applications would be treated on their own merit in programmable hardware. Such a network would have the advantage of being customized for user requirements and allow provisioning of next generation services that are built specifically to meet user needs. In this article, we articulate the impact of network virtualization on networks that provide customized services and how a provider's business can grow with network virtualization. We outline a decision map that allows mapping of applications with technology that is supported in network-virtualization - oriented equipment. Analogies to the world of virtual machines and generic virtualization show that hardware supporting network virtualization will facilitate new customer needs while optimizing the provider network from the cost and performance perspectives. A key conclusion of the article is that growth would yield sizable revenue when providers plan ahead in terms of supporting network-virtualization-oriented technology in their networks. To be precise, providers have to incorporate into their growth plans network elements capable of new service deployments while protecting network neutrality. A simulation study validates our NV-induced model.

© 2017 Das, Simone, Ibugo, Witting, Manefield and Manos. Pyocyanin secreted by Pseudomonas aeruginosa is a virulence factor that damages epithelial cells during infection through the action of reactive oxygen species, however, little is known about its direct effect on biofilms. We demonstrated that pyocyanin-producing P. aeruginosa strains (PA14WT, DKN370, AES-1R, and AES-2) formed robust biofilms in contrast to the poorly formed biofilms of the pyocyanin mutant PA14ΔphzA-G and the low pyocyanin producer AES-1M. Addition of DNase I and reduced glutathione (GSH) significantly reduced biofilm biomass of pyocyanin-producing strains (P < 0.05) compared to non-pyocyanin producers. Subsequently we showed that a combined treatment comprising: GSH + DNase I + antibiotic, disrupted and reduced biofilm biomass up to 90% in cystic fibrosis isolates AES-1R, AES-2, LESB58, and LES431 and promoted lung epithelial cell (A549) recovery and growth. We also showed that exogenously added GSH restored A549 epithelial cell glutathione reductase activity in the presence of pyocyanin through recycling of GSSG to GSH and consequently increased total intracellular GSH levels, inhibiting oxidative stress, and facilitating cell growth and confluence. These outcomes indicate that GSH has multiple roles in facilitating a return to normal epithelial cell growth after insult by pyocyanin. With increased antibiotic resistance in many bacterial species, there is an urgency to establish novel antimicrobial agents. GSH is able to rapidly and comprehensively destroy P. aeruginosa associated biofilms while at a same time assisting in the recovery of host cells and re-growth of damaged tissue.

PURPOSE: To estimate the prevalence and causes of blindness and visual impairment, cataract surgical coverage (CSC), visual outcome of cataract surgery, and barriers to uptake cataract surgery in Timor-Leste. METHOD: In a nationwide rapid assessment of avoidable blindness (RAAB), the latest population (1,066,409) and household data were used to create a sampling frame which consists of 2,227 population units (study clusters) from all 13 districts, with populations of 450-900 per unit. The sample size of 3,350 was calculated with the assumed prevalence of blindness at 4.5% among people aged ≥50 years with a 20% tolerable error, 95% CI, and a 90% response rate. The team was trained in the survey methodology, and inter-observer variation was measured. Door-to-door visits, led by an ophthalmologist, were made in preselected study clusters, and data were collected in line with the RAAB5 survey protocol. An Android smart phone installed with mRAAB software was used for data collection. RESULT: The age-gender standardized prevalence of blindness, severe visual impairment, and visual impairment were 2.8%, (1.8-3.8), 1.7% (1.7-2.3), and 8.1% (6.6-9.6), respectively. Cataract was the leading cause of blindness (79.4%). Blindness was more prevalent in the older age group and in women. CSC was 41.5% in cataract blind eyes and 48.6% in cataract blind people. Good visual outcome in the cataract-operated eyes was 62% (presenting) and 75.2% (best corrected). Two important barriers to not using available cataract surgical services were accessibility (45.5%) and lack of attendants to accompany (24.8%). CONCLUSION: The prevalence of blindness and visual impairment in Timor-Leste remains high. CSC is unacceptably low; gender inequity in blindness and CSC exists. Lack of access is the prominent barrier to cataract surgery.

In the last two decades firms are called to increase their performance by managing hundreds of alliances per time. Consequently, alliance scholars have started to adopt a portfolio perspective to investigate how companies might increment their performance. Despite a consistent number of studies has developed on this direction, in the alliance portfolio literature it is not easy to distinguish the drivers that guide firms to outcompete their rivals. This chapter aims to address this research question by examining the impact that characteristics of alliance portfolio might have on firm performance. Specifically, I approach this issue by identifying three alliance portfolio characteristics in the extant literature that influence firm performance; i.e., alliance portfolio size, alliance portfolio diversity, and alliance portfolio internationalization. Then, drawing on alliance data in the telecom industry, I look at evidence of these alliance portfolio characteristics in three key industry players: Alcatel-Lucent, Ericsson, and Nokia. I conclude the study by discussing theoretical and managerial implications and suggesting future research avenues on this line of inquiry.

We report the results for charge radii of heavy flavored mesons ($D^+, D^0, D^+_s, B^+, B^0, B^0_s$) in an improved QCD potential model. To enhance the effectiveness of short range and long range effect of the potential $V(r)=-4\frac{\alpha_s}{3r}+br+c$ in the perturbative procedure a cut-off parameter $r^P$ is introduced as an integration limit. The obtained results are found to be comparable with other available data. The limitation of the approach is discussed in the manuscript., Comment: 17 pages, 6 figures, 4 tables

Bacterial resistance to conventional antibiotics necessitates the identification of novel leads for infection control. Interference with extracellular phenomena, such as quorum sensing, extracellular DNA integrity and redox active metabolite release, represents a new frontier to control human pathogens such as Pseudomonas aeruginosaand hence reduce mortality. Here we reveal that the extracellular redox active virulence factor pyocyanin produced by P. aeruginosabinds directly to the deoxyribose-phosphate backbone of DNA and intercalates with DNA nitrogenous base pair regions. Binding results in local perturbations of the DNA double helix structure and enhanced electron transfer along the nucleic acid polymer. Pyocyanin binding to DNA also increases DNA solution viscosity. In contrast, antioxidants interacting with DNA and pyocyanin decrease DNA solution viscosity. Biofilms deficient in pyocyanin production and biofilms lacking extracellular DNA show similar architecture indicating the interaction is important in P. aeruginosabiofilm formation.

Acute lung injury (ALI) is linked to mitochondrial injury, resulting in impaired cellular oxygen utilization; however, it is unknown how these events are linked on the molecular level. Cardiolipin, a mitochondrial-specific lipid, is generated by cardiolipin synthase (CLS1). Here, we show that S.aureus activates a ubiquitin E3 ligase component, Fbxo15, that is sufficient to mediate proteasomal degradation of CLS1 in epithelia, resulting in decreased cardiolipin availability and disrupted mitochondrial function. CLS1 is destabilized by the phosphatase and tensin homolog (PTEN)-induced putative kinase 1 (PINK1), which binds CLS1 to phosphorylate and regulates CLS1 disposal. Like Fbxo15, PINK1 interacts with and regulates levels of CLS1 through a mechanism dependent upon Thr219. S.aureus infection upregulates this Fbxo15-PINK1 pathway to impair mitochondrial integrity, and Pink1 knockout mice are less prone to S.aureus-induced ALI. Thus, ALI-associated disruption of cellular bioenergetics involves bioeffectors that utilize a phosphodegron to elicit ubiquitin-mediated disposal of a key mitochondrial enzyme. © 2014 The Authors.

There has been a growing interest in nuclear quadrupole resonance (NQR) techniques useful for the detection of explosives and drugs in solid state systems. This paper uses the first-principles one-electron Hartree-Fock theoretical method to study the nuclear quadrupole interaction parameters e (2) qQ and eta for the N-14 nuclei in the explosives RDX and beta-HMX as well as the drugs cocaine and heroin. It has been found in our earlier published investigations reviewed here that there is very good agreement for our calculated e (2) qQ and eta for N-14, for all these four systems, and experiment. We also present our unpublished theoretical results for cocaine with an HCl molecule attached. We successfully explain quantitatively the drastic decrease in e (2) qQ in going to cocaine-HCl from cocaine-free base as well as the observed substantial increase in eta and discuss the implications of these dramatic changes for NQR detection in general.

We present an approximation for efficient calculation of the Lindhard susceptibility ?L(q,?) in a periodic system through the use of simple products of real space functions and the fast Fourier transform (FFT). The method is illustrated by providing ?L(q,?) results for the electron doped cuprate Nd2?xCexCuO4 extended over several Brillouin zones. These results are relevant for interpreting inelastic x-ray scattering spectra from cuprates., RRR/Radiation, Radionuclides and Reactors, Applied Sciences

We report the first observation of photoluminescence (PL) from the dilute bismide alloy GaSbBi. Epitaxial layers are grown by liquid phase epitaxy technique onto GaSb (1 00) substrates and PL is obtained in the near infrared spectral range (lambda similar to 1.6 mu m). Incorporation of 0.2, 0.3 and 0.4 at% Bi to the layer results in a decrease of band gap energy up to 40 meV as well as an increase of luminescence from the sample. Structural analysis confirms the successful incorporation of Bi consistent with an increase in lattice parameter. Raman spectroscopy measurements indicate vibrational modes due to GaBi as well as to free Bi atoms residing at interstitial spaces. (C) 2011 Elsevier B.V. All rights reserved.

Experimental results of Stokes parameters and electron-impact coherence parameters for excitation of 4 1P1 state of zinc atoms are presented. The electron-photon coincidence method in the coherence-analysis version was applied to obtain data for scattering angles in the range from 5° to 40° for incident electron energy 100 eV. The experimental results are presented together with convergent-close-coupling-method and relativistic-distorted-wave-approximation theoretical predictions.

In this paper, a new approach to Spread Spectrum (SS) watermarking technique is introduced. This problem is particularly interesting in the field of modern multimedia applications like internet when copyright protection of digital image is required. The approach exploits two-predecessor single attractor (TPSA) cellular automata (CA) suitability to work as efficient authentication function in wavelet based SS watermarking domain. The scheme is designed from the analytical study of state transition behaviour of non-group CA and the basic cryptography/encryption scheme is significantly different from the conventional SS data hiding approaches. Experimental studies confirm that the scheme is robust in terms of confidentiality, authentication, non-repudiation and integrity. The transform domain blind watermarking technique offers better visual & statistical imperceptibility and resiliency against different types of intentional & unintentional image degradations. Interleaving and interference cancellation methods are employed to improve the robustness performance significantly compared to conventional matched filter detection., Comment: ICACC 2007 International Conference, Madurai, India, 9-10 Feb, 2007

This paper proposes an oblivious watermarking algorithm with blind detection approach for high volume data hiding in image signals. We present a detection reliable signal adaptive embedding scheme for multiple messages in selective sub-bands of wavelet (DWT) coefficients using direct sequence spread spectrum (DS-SS) modulation technique. Here the impact of volumetric distortion sources is analyzed on the ability of analytical bounds in order to recover the watermark messages. In this context, the joint source-channel coding scheme has been employed to obtain the better control of the system robustness. This structure prevents the desynchronisation between encoder and decoder due to selective embedding. The experimental results obtained for Spread Spectrum (SS) transformed domain watermarking demonstrate the efficiency of the proposed system. This algorithmic architecture utilizes the existing allocated bandwidth in the data transmission channel in a more efficient manner., Comment: IET-UK International Conference on Information and Communication Technology in Electrical Sciences (ICTES 2007), Dr. M.G.R. University, Chennai, Tamil Nadu, India. Dec. 20-22, 2007. pp. 708-711