Polarization and Charge Transfer in the Hydration of Chloride Ions

A theoretical study of the structural and electronic properties of the chloride ion and water molecules in the first hydration shell is presented. The calculations are performed on an ensemble of configurations obtained from molecular dynamics simulations of a single chloride ion in bulk water. The simulations utilize the polarizable AMOEBA force field for trajectory generation, and MP2-level calculations are performed to examine the electronic structure properties of the ions and surrounding waters in the external field of more distant waters. The ChelpG method is employed to explore the effective charges and dipoles on the chloride ions and first-shell waters. The Quantum Theory of Atoms in Molecules (QTAIM) is further utilized to examine charge transfer from the anion to surrounding water molecules. From the QTAIM analysis, 0.2 elementary charges are transferred from the ion to the first-shell water molecules. The default AMOEBA model overestimates the average dipole moment magnitude of the ion compared with the estimated quantum mechanical value. The average magnitude of the dipole moment of the water molecules in the first shell treated at the MP2 level, with the more distant waters handled with an AMOEBA effective charge model, is 2.67 D. This value is close to the AMOEBA result for first-shell waters (2.72 D) and is slightly reduced from the bulk AMOEBA value (2.78 D). The magnitude of the dipole moment of the water molecules in the first solvation shell is most strongly affected by the local water-water interactions and hydrogen bonds with the second solvation shell, rather than by interactions with the ion.Comment: Slight revision, in press at J. Chem. Phy

Development of a new laser Doppler velocimeter for the Ames High Reynolds Channel No. 2

A new two-channel laser Doppler velocimeter developed for the Ames High Reynolds Channel No. 2 is described. Design features required for the satisfactory operation of the optical system in the channel environment are discussed. Fiber optics are used to transmit the megahertz Doppler signal to the photodetectors located outside the channel pressure vessel, and provision is made to isolate the optical system from pressure and thermal strain effects. Computer-controlled scanning mirrors are used to position the laser beams in the channel flow. Techniques used to seed the flow with 0.5-micron-diam polystyrene spheres avoiding deposition on the test-section windows and porous boundary-layer removal panels are described. Preliminary results are presented with a discussion of several of the factors affecting accuracy

Band structure of (Sr3Sc2O5)Fe2As2 as a possible parent phase for new FeAs superconductors

By means of first-principles FLAPW-GGA calculations, we have investigated the electronic properties of the newly synthesized layered phase - (Sr3Sc2O5)Fe2As2. The electronic bands, density of states and Fermi surface have been evaluated. The resembling of our data for (Sr3Sc2O5)Fe2As2 with band structure pictures of known FeAs superconducting materials may be considered as the theoretical background specifying the possibility for (Sr3Sc2O5)Fe2As2 to become a parent phase for new FeAs superconductors.Comment: 10 pages, 4 figures, 3 table

The effect of Coulomb interaction at ferromagnetic-paramagnetic metallic perovskite junctions

We study the effect of Coulomb interactions in transition metal oxides junctions. In this paper we analyze charge transfer at the interface of a three layer ferromagnetic-paramagnetic-ferromagnetic metallic oxide system. We choose a charge model considering a few atomic planes within each layer and obtain results for the magnetic coupling between the ferromagnetic layers. For large number of planes in the paramagnetic spacer we find that the coupling oscillates with the same period as in RKKY but the amplitude is sensitive to the Coulomb energy. At small spacer thickness however, large differences may appear as function of : the number of electrons per atom in the ferromagnetics and paramagnetics materials, the dielectric constant at each component, and the charge defects at the interface plane emphasizing the effects of charge transfer.Comment: tex file and 7 figure

Partnership for the Revitalization of National Wind Tunnel Force Measurement Capability

Lack of funding and lack of focus on research over the past several years, coupled with force measurement capabilities being decentralized and distributed across the National Aeronautics and Space Administration (NASA) research centers, has resulted in a significant erosion of (1) capability and infrastructure to produce and calibrate force measurement systems; (2) NASA s working knowledge of those systems; and (3) the quantity of high-quality, full-capability force measurement systems available for use in aeronautics testing. Simultaneously, and at proportional rates, the capability of industry to design, manufacture, and calibrate these test instruments has been eroding primarily because of a lack of investment by the aeronautics community. Technical expertise in this technology area is a core competency in aeronautics testing; it is highly specialized and experience-based, and it represents a niche market for only a few small precision instrument shops in the United States. With this backdrop, NASA s Aeronautics Test Program (ATP) chartered a team to examine the issues and risks associated with the problem, focusing specifically on strain- gage balances. The team partnered with the U.S. Air Force s Arnold Engineering Development Center (AEDC) to exploit their combined capabilities and take a national level government view of the problem. This paper describes the team s approach, its findings, and its recommendations, and the current status for revitalizing the government s balance capability with respect to designing, fabricating, calibrating, and using the instruments

Short-duration aerobic high-intensity intervals versus moderate exercise training intensity in patients with peripheral artery disease: study protocol for a randomised controlled trial (the Angiof-HIIT Study).

Supervised exercise training is among the first-line therapies for patients with peripheral artery disease (PAD). Current recommendations for exercise include guidance focusing on claudication pain, programme and session duration, and frequency. However, no guidance is offered regarding exercise training intensity. This study aims to compare the effects of 12-week-long supervised walking exercise training (high-intensity interval training (HIIT) vs moderate-intensity exercise (MOD)) in patients with chronic symptomatic PAD. This study is a monocentric, interventional, non-blinded randomised controlled trial. 60 patients (30 in each group) will be randomly allocated (by using the random permuted blocks) to 12 weeks (three times a week) of HIIT or MOD. For HIIT, exercise sessions will consist of alternating brief high-intensity (≥85% of the peak heart rate (HR <sub>peak</sub> )) periods (≤60 s) of work with periods of passive rest. Patients will be asked to complete 1 and then 2 sets of 5-7 (progressing to 10-15×60 s) walking intervals. For the MOD group, exercise training sessions will consist of an alternation of periods of work performed at moderate intensity (≤76% HR <sub>peak</sub> ) and periods of passive rest. Interventions will be matched by training load. The primary outcome will be the maximal walking distance. Secondary outcomes will include functional performance, functional capacity, heath-related quality of life, self-perceived walking abilities, physical activity and haemodynamic parameters. The Angiof-HIIT Study was approved by the Human Research Ethics Committee of the Canton de Vaud (study number: 2022-01752). Written consent is mandatory prior to enrolment and randomisation. The results will be disseminated via national and international scientific meetings, scientific peer-reviewed journals and social media. NCT05612945

Electronic structure and optical properties of ZnX (X=O, S, Se, Te)

Electronic band structure and optical properties of zinc monochalcogenides with zinc-blende- and wurtzite-type structures were studied using the ab initio density functional method within the LDA, GGA, and LDA+U approaches. Calculations of the optical spectra have been performed for the energy range 0-20 eV, with and without including spin-orbit coupling. Reflectivity, absorption and extinction coefficients, and refractive index have been computed from the imaginary part of the dielectric function using the Kramers--Kronig transformations. A rigid shift of the calculated optical spectra is found to provide a good first approximation to reproduce experimental observations for almost all the zinc monochalcogenide phases considered. By inspection of the calculated and experimentally determined band-gap values for the zinc monochalcogenide series, the band gap of ZnO with zinc-blende structure has been estimated.Comment: 17 pages, 10 figure

Transforming the pharmaceutical workforce in the Eastern Mediterranean Region: a call for action

Planning and development of the pharmaceutical workforce is fundamental for achieving universal health coverage and the United Nations Sustainable Development Goals by 2030. The International Pharmaceutical Federation (FIP) has recognized the importance of constructing mechanisms for transforming the global workforce. FIP has launched a developmental roadmap in order to support and facilitate global, regional and national transformations of pharmaceutical education and the workforce. However, the limited existing literature on the pharmaceutical workforce in the WHO Eastern Mediterranean Region (EMR) report persistent workforce challenges. This necessitates stronger engagement across all EMR countries to develop workable and sustainable strategic plans for workforce and educational development based on the ‘adopt and adapt’ approach to national transformation needs and the FIP roadmap. EMR countries have an opportunity to engage with FIP in collaborative programmes to implement the FIP roadmap locally, provide proof of concept and leadership model for other WHO regions