Ab initio analysis of the x-ray absorption spectrum of the myoglobin-carbon monoxide complex: Structure and vibrations

We present a comparison between Fe K-edge x-ray absorption spectra of carbonmonoxy-myoglobin and its simulation based on density-functional theory determination of the structure and vibrations and spectral simulation with multiple-scattering theory. An excellent comparison is obtained for the main part of the molecular structure without any structural fitting parameters. The geometry of the CO ligand is reliably determined using a synergic approach to data analysis. The methodology underlying this approach is expected to be especially useful in similar situations in which high-resolution data for structure and vibrations are available.Comment: 13 pages, 3 figure

Spin alignment and differential accretion in merging black hole binaries

Interactions between a supermassive black hole binary and the surrounding accretion disc can both assist the binary inspiral and align the black hole spins to the disc angular momentum. While binary migration is due to angular-momentum transfer within the circumbinary disc, the spin-alignment process is driven by the mass accreting on to each black hole. Mass transfer between different disc components thus couples the inspiral and the alignment process together. Mass is expected to leak through the cavity cleared by the binary, and preferentially accretes on to the lighter (secondary) black hole which orbits closer to the disc edge. Low accretion rate on to the heavier (primary) black hole slows the alignment process down. We revisit the problem and develop a semi-analytical model to describe the coupling between gas-driven inspiral and spin alignment, finding that binaries with mass ratio q<~0.2 approach the gravitational-wave driven inspiral in differential misalignment: light secondaries prevent primaries from aligning. Binary black holes with misaligned primaries are ideal candidates for precession effects in the strong-gravity regime and may suffer from moderately large (~1500 km/s) recoil velocities.DG is supported by the UK Science and Technology Facility Council and the Isaac Newton Studentship of the University of Cambridge; partial support is also acknowledged from FP7-PEOPLE-2011-CIG Grant No. 293412, FP7-PEOPLE-2011-IRSES Grant No.295189, SDSC and TACC through XSEDE Grant No. PHY-090003 by the NSF, Finis Terrae through Grant No. ICTS-CESGA-249, ERC-2013-ADG Grant No. 341137, STFC Roller Grant No. ST/L000636/1 and DiRAC’s Cosmos Shared Memory system through BIS Grant No. ST/J005673/1 and STFC Grant Nos. ST/H008586/1, ST/K00333X/1.This is the final version of the article. It first appeared from Oxford University Press via http://dx.doi.org/10.1093/mnras/stv121

Long-term exposure to air pollution and COVID-19 incidence: a prospective study of residents in the city of Varese, Northern Italy

OBJECTIVES: To investigate the association between long-term exposure to airborne pollutants and the incidence of SARS-CoV-2 up to March 2021 in a prospective study of residents in Varese city. METHODS: Citizens of Varese aged 6518 years as of 31 December 2019 were linked by residential address to 2018 average annual exposure to outdoor concentrations of PM2.5, PM10, NO2, NO and ozone modelled using the Flexible Air quality Regional Model (FARM) chemical transport model. Citizens were further linked to regional datasets for COVID-19 case ascertainment (positive nasopharyngeal swab specimens) and to define age, sex, living in a residential care home, population density and comorbidities. We estimated rate ratios and additional numbers of cases per 1\u2009\ub5g/m3 increase in air pollutants from single- and bi-pollutant Poisson regression models. RESULTS: The 62 848 residents generated 4408 cases. Yearly average PM2.5 exposure was 12.5\u2009\ub5g/m3. Age, living in a residential care home, history of stroke and medications for diabetes, hypertension and obstructive airway diseases were independently associated with COVID-19. In single-pollutant multivariate models, PM2.5 was associated with a 5.1% increase in the rate of COVID-19 (95%\u2009CI 2.7% to 7.5%), corresponding to 294 additional cases per 100 000 person-years. The association was confirmed in bi-pollutant models; excluding subjects in residential care homes; and further adjusting for area-based indicators of socioeconomic level and use of public transportation. Similar findings were observed for PM10, NO2 and NO. Ozone was associated with a 2% decrease in disease rate, the association being reversed in bi-pollutant models. CONCLUSIONS: Long-term exposure to low levels of air pollutants, especially PM2.5, increased the incidence of COVID-19. The causality warrants confirmation in future studies; meanwhile, government efforts to further reduce air pollution should continue

Circulating microRNAs: next-generation biomarkers for early lung cancer detection

Early diagnosis of lung cancer by low-dose computed tomography is an effective strategy to reduce cancer mortality in high-risk individuals. However, recruitment of at-risk individuals with asymptomatic lung cancer still remains challenging. We developed a minimal invasive serum test, based on the detection of circulating microRNAs, which can identify at-risk individuals with asymptomatic early stage non-small cell lung carcinomas with 80% accuracy

Enforcing dust mass conservation in 3D simulations of tightly coupled grains with the Phantom SPH code

We describe a new implementation of the one-fluid method in the SPH code PHANTOM to simulate the dynamics of dust grains in gas protoplanetary discs. We revise and extend previously developed algorithms by computing the evolution of a new fluid quantity that produces a more accurate and numerically controlled evolution of the dust dynamics. Moreover, by limiting the stopping time of uncoupled grains that violate the assumptions of the terminal velocity approximation, we avoid fatal numerical errors in mass conservation. We test and validate our new algorithm by running 3D SPH simulations of a large range of disc models with tightly and marginally coupled grains

Laser hardening of steel sintered parts

The possibility of applying rapid and localized laser hardening to near-net shape parts, like the ones deriving from powder metallurgy (P/M) is investigated, demonstrating that even low alloyed steels (Fe + 2% Cu + 0,7% C) can be successfully heat treated with minimal or no dimensional variations. Laser hardening conditions have been selected on the basis of the results of the previous research, carried out by means of an Nd-YAG high power system [1]. To avoid some carbon loss, observed on previous activities, the samples have been protected by neutral atmosphere. The microstructural features of the laser hardened steels have been analyzed by optical microscopy, whereas the surface micro-geometry has been characterized by scanning electron microscope. Hardened depth (HD), hardened width (HW) and hardened area (HA) have been measured as well. As expected, the micro-hardness profiles present a sharp drop at low distance from the hardened surface. The typical splitting between hardened zone and heat-Affected zone (HAZ), well known from laser hardened fully dense steels, has been observed also on low-Alloy sintered steels. The use of a protective atmosphere has been helpful to control surface decarburization and to prevent oxidation. The research confirm that Laser transformation Hardening (LTH) is a suitable hardening process of P/M components, through the action of a scanning laser beam. The short heating time and the modest volume fraction structurally modified can contribute to avoid part distortion, in comparison with other hardening methods

The contribution of major risk factors and job strain to occupational class differences in coronary heart disease incidence: the MONICA Brianza and PAMELA population-based cohorts

Objectives We investigated the contribution of major coronary heart disease (CHD) risk factors and job strain to occupational class differences in CHD incidence in a pooled-cohort prospective study in northern Italy. Methods 2964 men aged 25-74 from four northern Italian population-based cohorts were investigated at baseline and followed for first fatal or non-fatal CHD event (171 events). Standardised procedures were used for baseline risk factor measurements, follow-up and validation of CHD events. Four occupational classes were derived from the Erikson-Goldthorpe-Portocarero social class scheme: higher and lower professionals and administrators, non-manual workers, skilled and unskilled manual workers, and the self-employed. HRs were estimated with Cox models. Results Among CHD-free subjects, with non-manual workers as the reference group, age-adjusted excess risks were found for professionals and administrators (+84%, p=0.02), the self-employed (+72%, p=0.04) and manual workers (+63%, p=0.04). The relationship was consistent across different CHD diagnostic categories. Adjusting for major risk factors only slightly reduced the reported excess risks. In a sub-sample of currently employed subjects, adjusting for major risk factors, sport physical activity and job strain reduced the excess risk for manual workers (relative change = -71.4%) but did not substantially modify the excess risks of professionals and administrators and the self-employed. Conclusions In our study, we found higher CHD incidence rates for manual workers, professionals and administrators, and the self-employed, compared to non-manual workers. When the entire spectrum of job categories is considered, the job strain model helped explain the CHD excess risk for manual workers but not for other occupational classes

Influence of process parameters and alloying type on properties of laser quenched PM-steels

Different alloyed PM steels have been laser quenched in industrial equipment laser diodes (4 kW, controlled by material surface temperature). The aim of this work is to investigate their responses to different process condition and different alloying metals, i.e. Cu, Ni, Mo, Cr and C. Furthermore the microstructure of hardened layer, heat affected zone (HAZ) and bulk zone Pre-alloyed, diffusion bonded and hybrid raw materials have been used. Design of Experiments has been the approach for evaluating the effect of treatment parameters (i.e temperature, spot size and speed) and to develop predictive models, correlating such parameters to hardening depth and scratch hardness number. Results demonstrated which valuable properties could be achieved, even through relatively low alloying. The promising results are encouraging since they allow to forecast a possible positive combination of high local hardness and wear resistance of high precision PM part