Nanoindentation, micropillar compression and nanoscratch testing of ZrB2 grains

The mechanical response under nanoindentation, micropillar compression and nanoscratch tests of ultra-high temperature ZrB2 ceramic grains were investigated. The tests were carried on selected surface areas where the grain orientations were mapped by electron backscatter diffraction (EBSD) prior to the measurements (Fig.1a). Instrumented indentation were applied for compression using flat punch tip for nanoindentation and nanoscratch tests Berkovich tips were used. Scanning electron microscopy (SEM), atomic force microscopy (AFM) and additional EBSD were performed to study the surface morphology and to characterize the deformations. Strong influence of crystal orientation was observed during micropillar compression while nanoindentation and nanoscratch tests revealed smaller anisotropy. Considerable plastic deformation is revealed under pillar compression, as it is shown in Fig. 1b,c, but indentation and scratch tests showed detectable plasticity, as well. Uniformly, basal oriented grains exhibited higher hardness, yield stress and rupture stress values compared to the prismatic orientation. The elastic anisotropy showed reversed tendency with lower indentation and Young’s modulus values corresponding to the basal orientation in comparison with the prismatic. To describe the elastic anisotropy, the Vlassak-Nix model and finite element model (FEM) calculations were performed based on the single crystal elastic constants of ZrB2. To explain the obtained hardness anisotropy, a theoretical model was proposed in which the critical force for slip activation is determined as a function of crystal orientation, based on the possible slip systems of materials. The calculated results shows similar tendency as the experimental values

Dental Health and Mortality in People With End-Stage Kidney Disease Treated With Hemodialysis: A Multinational Cohort Study

Background Dental disease is more extensive in adults with chronic kidney disease, but whether dental health and behaviors are associated with survival in the setting of hemodialysis is unknown. Study Design Prospective multinational cohort. Setting & Participants 4,205 adults treated with long-term hemodialysis, 2010 to 2012 (Oral Diseases in Hemodialysis [ORAL-D] Study). Predictors Dental health as assessed by a standardized dental examination using World Health Organization guidelines and personal oral care, including edentulousness; decayed, missing, and filled teeth index; teeth brushing and flossing; and dental health consultation. Outcomes All-cause and cardiovascular mortality at 12 months after dental assessment. Measurements Multivariable-adjusted Cox proportional hazards regression models fitted with shared frailty to account for clustering of mortality risk within countries. Results During a mean follow-up of 22.1 months, 942 deaths occurred, including 477 cardiovascular deaths. Edentulousness (adjusted HR, 1.29; 95% CI, 1.10-1.51) and decayed, missing, or filled teeth score ≥ 14 (adjusted HR, 1.70; 95% CI, 1.33-2.17) were associated with early all-cause mortality, while dental flossing, using mouthwash, brushing teeth daily, spending at least 2 minutes on oral hygiene daily, changing a toothbrush at least every 3 months, and visiting a dentist within the past 6 months (adjusted HRs of 0.52 [95% CI, 0.32-0.85], 0.79 [95% CI, 0.64-0.97], 0.76 [95% CI, 0.58-0.99], 0.84 [95% CI, 0.71-0.99], 0.79 [95% CI, 0.65-0.95], and 0.79 [95% CI, 0.65-0.96], respectively) were associated with better survival. Results for cardiovascular mortality were similar. Limitations Convenience sample of clinics. Conclusions In adults treated with hemodialysis, poorer dental health was associated with early death, whereas preventive dental health practices were associated with longer survival

Effect of angiotensin-converting enzyme inhibitor and angiotensin receptor blocker initiation on organ support-free days in patients hospitalized with COVID-19

IMPORTANCE Overactivation of the renin-angiotensin system (RAS) may contribute to poor clinical outcomes in patients with COVID-19. Objective To determine whether angiotensin-converting enzyme (ACE) inhibitor or angiotensin receptor blocker (ARB) initiation improves outcomes in patients hospitalized for COVID-19. DESIGN, SETTING, AND PARTICIPANTS In an ongoing, adaptive platform randomized clinical trial, 721 critically ill and 58 non–critically ill hospitalized adults were randomized to receive an RAS inhibitor or control between March 16, 2021, and February 25, 2022, at 69 sites in 7 countries (final follow-up on June 1, 2022). INTERVENTIONS Patients were randomized to receive open-label initiation of an ACE inhibitor (n = 257), ARB (n = 248), ARB in combination with DMX-200 (a chemokine receptor-2 inhibitor; n = 10), or no RAS inhibitor (control; n = 264) for up to 10 days. MAIN OUTCOMES AND MEASURES The primary outcome was organ support–free days, a composite of hospital survival and days alive without cardiovascular or respiratory organ support through 21 days. The primary analysis was a bayesian cumulative logistic model. Odds ratios (ORs) greater than 1 represent improved outcomes. RESULTS On February 25, 2022, enrollment was discontinued due to safety concerns. Among 679 critically ill patients with available primary outcome data, the median age was 56 years and 239 participants (35.2%) were women. Median (IQR) organ support–free days among critically ill patients was 10 (–1 to 16) in the ACE inhibitor group (n = 231), 8 (–1 to 17) in the ARB group (n = 217), and 12 (0 to 17) in the control group (n = 231) (median adjusted odds ratios of 0.77 [95% bayesian credible interval, 0.58-1.06] for improvement for ACE inhibitor and 0.76 [95% credible interval, 0.56-1.05] for ARB compared with control). The posterior probabilities that ACE inhibitors and ARBs worsened organ support–free days compared with control were 94.9% and 95.4%, respectively. Hospital survival occurred in 166 of 231 critically ill participants (71.9%) in the ACE inhibitor group, 152 of 217 (70.0%) in the ARB group, and 182 of 231 (78.8%) in the control group (posterior probabilities that ACE inhibitor and ARB worsened hospital survival compared with control were 95.3% and 98.1%, respectively). CONCLUSIONS AND RELEVANCE In this trial, among critically ill adults with COVID-19, initiation of an ACE inhibitor or ARB did not improve, and likely worsened, clinical outcomes. TRIAL REGISTRATION ClinicalTrials.gov Identifier: NCT0273570

NHERI@UC San Diego 6-DOF Large High-Performance Outdoor Shake Table Facility

Since its commissioning in 2004, the UC San Diego Large High-Performance Outdoor Shake Table (LHPOST) has enabled the seismic testing of large structural, geostructural and soil-foundation-structural systems, with its ability to accurately reproduce far- and near-field ground motions. Thirty-four (34) landmark projects were conducted on the LHPOST as a national shared-use equipment facility part of the National Science Foundation (NSF) Network for Earthquake Engineering Simulation (NEES) and currently Natural Hazards Engineering Research Infrastructure (NHERI) programs, and an ISO/IEC Standard 17025:2005 accredited facility. The tallest structures ever tested on a shake table were conducted on the LHPOST, free from height restrictions. Experiments using the LHPOST generate essential knowledge that has greatly advanced seismic design practice and response predictive capabilities for structural, geostructural, and non-structural systems, leading to improved earthquake safety in the community overall. Indeed, the ability to test full-size structures has made it possible to physically validate the seismic performance of various systems that previously could only be studied at reduced scale or with computer models. However, the LHPOST's limitation of 1-DOF (uni-directional) input motion prevented the investigation of important aspects of the seismic response of 3-D structural systems. The LHPOST was originally conceived as a six degrees-of-freedom (6-DOF) shake table but built as a single degree-of-freedom (1-DOF) system due to budget limitations. The LHPOST is currently being upgraded to 6-DOF capabilities. The 6-DOF upgraded LHPOST (LHPOST6) will create a unique, large-scale, high-performance, experimental research facility that will enable research for the advancement of the science, technology, and practice in earthquake engineering. Testing of infrastructure at large scale under realistic multi-DOF seismic excitation is essential to fully understand the seismic response behavior of civil infrastructure systems. The upgraded 6-DOF capabilities will enable the development, calibration, and validation of predictive high-fidelity mathematical/computational models, and verifying effective methods for earthquake disaster mitigation and prevention. Research conducted using the LHPOST6 will improve design codes and construction standards and develop accurate decision-making tools necessary to build and maintain sustainable and disaster-resilient communities. Moreover, it will support the advancement of new and innovative materials, manufacturing methods, detailing, earthquake protective systems, seismic retrofit methods, and construction methods. This paper will provide a brief overview of the 1-DOF LHPOST and the impact of some past landmark projects. It will also describe the upgrade to 6-DOF and the new seismic research and testing that the LHPOST6 facility will enable

Large-scale density functional theory transition state searching in enzymes

Linear-scaling quantum mechanical density functional theory calculations have been applied to study the rearrangement of chorismate to prephenate in large-scale models of the Bacillus subtilis chorismate mutase enzyme. By treating up to 2000 atoms at a consistent quantum mechanical level of theory, we obtain an unbiased, almost parameter-free description of the transition state geometry and energetics. The activation energy barrier is calculated to be lowered by 10.5 kcal mol(-1) in the enzyme, compared with the equivalent reaction in water, which is in good agreement with experiment. Natural bond orbital analysis identifies a number of active site residues that are important for transition state stabilization in chorismate mutase. This benchmark study demonstrates that linear-scaling density functional theory techniques are capable of simulating entire enzymes at the ab initio quantum mechanical level of accuracy

Evidence of spread of the emerging infectious disease, finch trichomonosis, by migrating birds

Finch trichomonosis emerged in Great Britain in 2005 and led to epidemic mortality and a significant population decline of greenfinches, Carduelis chloris and chaffinches, Fringilla coelebs, in the central and western counties of England and Wales in the autumn of 2006. In this article, we show continued epidemic spread of the disease with a pronounced shift in geographical distribution towards eastern England in 2007. This was followed by international spread to southern Fennoscandia where cases were confirmed at multiple sites in the summer of 2008. Sequence data of the ITS1/5.8S/ITS2 ribosomal region and part of the small subunit (SSU) rRNA gene showed no variation between the British and Fennoscandian parasite strains of Trichomonas gallinae. Epidemiological and historical ring return data support bird migration as a plausible mechanism for the observed pattern of disease spread, and suggest the chaffinch as the most likely primary vector. This finding is novel since, although intuitive, confirmed disease spread by migratory birds is very rare and, when it has been recognised, this has generally been for diseases caused by viral pathogens. We believe this to be the first documented case of the spread of a protozoal emerging infectious disease by migrating birds

QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis

NoWe describe the work of the European project QUASI (Quantum Simulation in Industry, project EP25047) which has sought to develop a flexible QM/MM scheme and to apply it to a range of industrial problems. A number of QM/MMapproaches were implemented within the computational chemistry scripting system, ChemShell, which provides the framework for deploying a variety of independent program packages. This software was applied in several large-scale QM/MM studies which addressed the catalytic decomposition of N2O by Cu-containing zeolites, the methanol synthesis reaction catalysed by Cu clusters supported on ZnO surfaces, and the modelling of enzyme structure and reactivity