Static heterogeneity in metallic glasses and its correlation to physical properties

Glasses exhibit intriguing physical and mechanical properties resulting from their structure. We have investigated metal-glass dynamics using inelastic X-ray scattering and ultrasonic techniques for several Pd-, Pt-, and Zr-based glasses with varying fragility. In some cases we have observed a faster phase velocity at short wavelengths than long wavelengths, or positive dispersion. Here we apply elastic wave scattering theory to suggest that the behavior of acoustic phonons can be understood by considering the presence of intrinsic nanoscale elastic inhomogeneity with a certain correlation length, i.e., “static heterogeneity”. Furthermore, we suggest that such an elastic inhomogeneity could be the origin of many of the interesting physical and mechanical properties of metallic glasses.     

q-Dependence of the giant bond-stretching phonon anomaly in the stripe compound La1.48Nd0.4Sr0.12CuO4 measured by IXS

Inelastic X-ray scattering (IXS) was used to study the Cu-O bond-stretching vibrations in the static stripe phase compound La_1.48Nd_0.4Sr_0.12CuO₄. It was found that the intrinsic width in Q-space of the previously reported huge anomalous phonon softening and broadening is approximately 0.08 r.l.u. HWHM. A detailed comparison was also made to inelastic neutron scattering (INS) studies, which indicate a two-peak lineshape (with superimposed broad and narrow peaks) in the vicinity of the anomaly. The high resolution IXS data show that the narrow peak is mostly an artifact of the poor transverse Q-resolution of INS. Otherwise, the agreement between the INS and IXS was excellent.     

The Influence of Propolis on Dental Plaque Reduction and the Correlation between Dental Plaque and Severity of COVID-19 Complications—A Literature Review

Current studies suggest that cariogenic bacteria in dental plaque influence the severity of COVID-19 complications since the oral cavity is a reservoir for respiratory pathogens potentially responsible for the development of hospital-acquired pneumonia. This article focuses on the association between dental plaque and COVID-19 concerning the influence of altered oral biofilm on the risk of increased severity of SARS-CoV-2 infection. Moreover, it concentrates on the usefulness of propolis, with its apitherapeutic antibacterial properties, for treating oral bacterial infections co-occurring with SARS-CoV-2 infection. A review of the literature on PubMed, Cochrane Library and Medline between 2000 and 2021 revealed 56 published articles indicating that a link between dental plaque and COVID-19 complications was probable. Furthermore, they indicated that propolis may minimize COVID-19 severity by reducing dental plaque accumulation. The possibility that improved oral health could reduce the risk of COVID-19 complications should be of interest to scientists.     

Effects of Biomolecular Flexibility on Alchemical Calculations of Absolute Binding Free Energies

The independent trajectory thermodynamic integration (IT-TI) approach (Lawrenz et. al J. Chem. Theory. Comput. 2009, 5:1106-1116(1)) for free energy calculations with distributed computing is employed to study two distinct cases of protein-ligand binding: first, the influenza surface protein N1 neuraminidase bound to the inhibitor oseltamivir, and second, the M. tuberculosis enzyme RmlC complexed with the molecule CID 77074. For both systems, finite molecular dynamics (MD) sampling and varied molecular flexibility give rise to IT-TI free energy distributions that are remarkably centered on the target experimental values, with a spread directly related to protein, ligand, and solvent dynamics. Using over 2 μs of total MD simulation, alternative protocols for the practical, general implementation of IT-TI are investigated, including the optimal use of distributed computing, the total number of alchemical intermediates, and the procedure to perturb electrostatics and van der Waals interactions. A protocol that maximizes predictive power and computational efficiency is proposed. IT-TI outperforms traditional TI predictions and allows a straightforward evaluation of the reliability of free energy estimates. Our study has broad implications for the use of distributed computing in free energy calculations of macromolecular systems.     

The state-dependent <Emphasis Type="Italic">M</Emphasis> / <Emphasis Type="Italic">G</Emphasis> / 1 queue with orbit

We consider a state-dependent single-server queue with orbit. This is a versatile model for the study of service systems, where the server needs a non-negligible time to retrieve waiting customers every time he completes a service. This situation arises typically when the customers are not physically present at a system, but they have a remote access to it, as in a call center station, a communication node, etc. We introduce a probabilistic approach for the performance evaluation of this queueing system, that we refer to as the queueing and Markov chain decomposition approach. Moreover, we discuss the applicability of this approach for the performance evaluation of other non-Markovian service systems with state dependencies.     

The equitable location problem on the plane

This paper considers the problem of locating M facilities on the unit square so as to minimize the maximal demand faced by each facility subject to closest assignments and coverage constraints. Focusing on uniform demand over the unit square, we develop upper and lower bounds on feasibility of the problem for a given number of facilities and coverage radius. Based on these bounds and numerical experiments we suggest a heuristic to solve the problem. Our computational results show that the heuristic is very efficient, as the average gap between its solutions and the lower bound is 4.34%.     

European Minor Constituent Radiometer: A New Millimeter Wave Receiver for Atmospheric Research

EMCOR is a heterodyne receiver for the frequency range of 201 to 210 GHz. It has been designed for ground-based measurements of various minor constituents of the stratosphere involved in ozone chemistry. Since the aim was the detection of faint spectral lines, a superconducting tunnel junction has been chosen as mixer element and special care has been taken in developing the calibration unit of the system. The front-end is completed by a quasi-optical system, a solid state local oscillator with electronic tuning and a HEMT pre-amplifier. In the back-end an acousto-optical spectrometer is employed to analyse the signal. A PC controls the whole system. The instrument has been installed at a high mountain site in the Swiss Alps.