High Resolution Infrared Spectroscopy in Support of Ozone Atmospheric Monitoring and Validation of the Potential Energy Function.

The first part of this review is a brief reminder of general information concerning atmospheric ozone, particularly related to its formation, destruction, observations of its decrease in the stratosphere, and its increase in the troposphere as a result of anthropogenic actions and solutions. A few words are said about the abandonment of the Airbus project Alliance, which was expected to be the substitute of the supersonic Concorde. This project is over due to the theoretical evaluation of the impact of a fleet in the stratosphere and has been replaced by the A380, which is now operating.

Antibacterial Ferroelectric Hybrid Membranes Fabricated via Electrospinning for Wound Healing.

In the present study, wound healing ferroelectric membranes doped with zinc oxide nanoparticles were fabricated from vinylidene fluoride-tetrafluoroethylene copolymer and polyvinylpyrrolidone using the electrospinning technique. Five different ratios of vinylidene fluoride-tetrafluoroethylene to polyvinylpyrrolidone were used to control the properties of the membranes at a constant zinc oxide nanoparticle content. It was found that an increase of polyvinylpyrrolidone content leads to a decrease of the spinning solution conductivity and viscosity, causing a decrease of the average fiber diameter and reducing their strength and elongation.

Phototropic response features for different systematic groups of mesoplankton under adverse environmental conditions.

Current trends in the application of bioindication methods are related to the use of submersible tools that perform real-time measurements directly in the studied aquatic environment. The methods based on the registration of changes in the behavioral responses of zooplankton, in particular , which make up the vast majority of the biomass in water areas, seem quite promising. However, the multispecies composition of natural planktonic biocenoses poses the need to consider the potential difference in the sensitivity of organisms to pollutants.

New Potential Energy Surfaces for NH Constructed from Explicitly Correlated Coupled-Cluster Methods.

Accurate calculation of potential energy surfaces (PESs) for the NH molecule is a difficult task because of the poor convergence of the standard CCSD(T) method with respect to the basis size. Currently, the best available NH PESs contain empirically refined parameters. In this paper, we show that CCSD(T)/aug-cc-pCV6Z calculations are not sufficient to properly describe the PES over a large range of nuclear configurations.

DLC-Coated Ferroelectric Membranes as Vascular Patches: Physico-Chemical Properties and Biocompatibility.

In this paper, the results on the fabrication of ferroelectric membranes as vascular patches with modified surfaces are presented. For the modification of a membrane surface contacting blood, DLC coating was deposited using the pulsed vacuum arc deposition technique. The physico-chemical properties and cytotoxicity of the membranes modified under various conditions were studied.

Underwater Holographic Sensor for Plankton Studies In Situ including Accompanying Measurements.

The paper presents an underwater holographic sensor to study marine particles-a miniDHC digital holographic camera, which may be used as part of a hydrobiological probe for accompanying (background) measurements. The results of field measurements of plankton are given and interpreted, their verification is performed. Errors of measurements and classification of plankton particles are estimated.

Solution blow spinning of PLLA/hydroxyapatite composite scaffolds for bone tissue engineering.

Composite poly-L-lactide acid-based scaffolds with hydroxyapatite (HAp) content up to 75 wt.% were fabricated via solution blow spinning. The influence of HAp concentration on structure, wettability, mechanical properties and chemical and phase composition of the produced materials was examined.

Towards a complete elucidation of the ro-vibrational band structure in the SF infrared spectrum from full quantum-mechanical calculations.

The first accurate and complete theoretical room-temperature rotationally resolved spectra in the range 300-3000 cm-1 are reported for the three most abundant isotopologues (32SF6, 33SF6 and 34SF6) of the sulfur hexafluoride molecule. The literature reports that SF6 is widely used as a prototype molecule for studying the multi-photon excitation processes with powerful lasers in the infrared range. On the other hand, SF6 is an important greenhouse molecule with a very long lifetime in the atmosphere.

Modification of PCL Scaffolds by Reactive Magnetron Sputtering: A Possibility for Modulating Macrophage Responses.

Direct current (DC) reactive magnetron sputtering is as an efficient method for enhancing the biocompatibility of poly(ε-caprolactone) (PCL) scaffolds. However, the PCL chemical bonding state, the composition of the deposited coating, and their interaction with immune cells remain unknown. Herein, we demonstrated that the DC reactive magnetron sputtering of the titanium target in a nitrogen atmosphere leads to the formation of nitrogen-containing moieties and the titanium dioxide coating on the scaffold surface.

Biodegradable Defined Shaped Printed Polymer Microcapsules for Drug Delivery.

This work describes the preparation and characterization of printed biodegradable polymer (polylactic acid) capsules made in two different shapes: pyramid and rectangular capsules about 1 and 11 μm in size. Obtained core-shell capsules are described in terms of their morphology, loading efficiency, cargo release profile, cell cytotoxicity, and cell uptake. Both types of capsules showed monodisperse size and shape distribution and were found to provide sufficient stability to encapsulate small water-soluble molecules and to retain them for several days and ability for intracellular delivery.

Analysis of the He-, Ar- and Kr-broadening coefficients of water vapor transitions in a wide spectral region.

An analysis of the measured He-, Ar- and Kr- broadening coefficients γ for 1575 water vapor transitions of 27 vibrational bands belonging to the 0.6-11,200 cm spectral region is performed using an empirical function that contains adjustable parameters. A universal function is detected during the analysis.

Optical-Optical Double-Resonance Absorption Spectroscopy of Molecules with Kilohertz Accuracy.

Selective pumping and probing of highly excited states of molecules are essential in various studies but are also challenging because of high density of states, weak transition moments, and lack of precise spectroscopy data. We develop a comb-locked cavity-assisted double-resonance spectroscopy (COCA-DR) method for precision measurements using low-power continuous-wave lasers. A high-finesse cavity locked with an optical frequency comb is used to enhance both the pumping power and the probing sensitivity.

First Full-Dimensional Potential Energy and Dipole Moment Surfaces of SF.

A 15-dimensional analytical form for the potential energy and dipole moment surfaces of the SF molecule in the ground electronic state is obtained using methods. In order to calculate the equilibrium S-F distance, we applied the coupled cluster CCSD(T) method and several versions of the correlation-consistent basis sets from valence triple-zeta (VTZ) and augmented valence triple-zeta (AVTZ) to core-valence quadruple-zeta (CVQZ) with Douglas-Kroll (DK) relativistic corrections that provided good agreement with an empirical equilibrium value. electronic energies on 15D grids of nuclear geometries are computed using the CCSD(T) method with VTZ and CVQZ-DK basis sets.

Detection of electric-quadrupole transitions in water vapour near 5.4 and 2.5 μm.

Nowadays, the spectroscopic databases used for the modeling of Earth and planetary atmospheres provide only electric-dipole transitions for polyatomic molecules (H2O, CO2, N2O, CH4, O3…). Very recently, electric-quadrupole transitions have been detected in the high sensitivity cavity ring down spectrum (CRDS) of water vapour near 1.3 μm [A.

How Has the Hazard to Humans of Microorganisms Found in Atmospheric Aerosol in the South of Western Siberia Changed over 10 Years?

One of the most important components of atmospheric aerosols are microorganisms. Therefore, it is necessary to assess the hazard to humans, both from individual microorganisms which are present in atmospheric bioaerosols as well as from their pool. An approach for determining the hazard of bacteria and yeasts found in atmospheric bioaerosols for humans has previously been proposed.

Optical vacuum cleaner by optomechanical manipulation of nanoparticles using nanostructured mesoscale dielectric cuboid.

Here, we propose the concept of an "optical vacuum cleaner" for optomechanical manipulation of nanoparticles. We utilize a dielectric cuboid to generate an optical gradient force exerted on the nanoparticles for particle's hovering and trapping. We show that the permittivity contrast between the particle and the nanohole leads to the deep subwavelength light confinement and enhancement at the opening of the nanohole located at the shadow surface of the particle.

Symmetry effects in rotationally resolved spectra of bi-deuterated ethylene: Theoretical line intensities of cis, trans, and as-CHD isotopomers.

In this paper, we report accurate first-principles variational rovibrational spectra predictions for the three double deuterated ethylene isotopologs denoted as cis, trans, and as-CHD. Calculations were performed in the framework of the normal-mode approach using our ab initioCH (D) Born-Oppenheimer potential energy and dipole moment surfaces. Symmetry breaking effects under bideuterated H → D substitutions (D → C/C) and their impact on infrared spectra are studied from normal mode transformations.

Ab initio predictions and laboratory validation for consistent ozone intensities in the MW, 10 and 5 μm ranges.

Reliable ozone spectral data consistent over several spectral ranges are a challenge for both experiment and theory. We present ab initio calculations for strong lines that lead to consistent results from the microwave to mid-infrared regions. The results agree well with established microwave line lists and our new measurements in the fundamental and first overtone regions of ozone at 5 and 10 μm.

Study of the HO dipole moment and polarisability vibrational dependence by the analysis of rovibrational line shifts.

The study of the HO dipole moment μ and polarisability α vibrational dependence is based on the comparison of experimental and calculated line shifts induced by argon, nitrogen, and air pressure in different HO vibrational bands. Obtained dependence α on the stretching vibrations is in good agreement with the existing ab initio calculations in the literature, but the dependence α on the bending vibration is quite different. To clarify the dependence of μ and α on the bending vibration, the shifts of selected HO lines of the 4ν, 5ν, and 6ν bands induced by argon, hydrogen and helium pressure are measured with the help of a Bruker IFS HR 125 spectrometer at room temperature with a spectral resolution of 0.

Highly excited vibrational levels of methane up to 10 300 cm: Comparative study of variational methods.

In this work, we report calculated vibrational energy levels of the methane molecule up to 10 300 cm. Two potential energy surfaces constructed in quite different coordinate systems with different analytical representations are employed in order to evaluate the uncertainty of vibrational predictions. To calculate methane energy levels, we used two independent techniques of the variational method.

[The role of changes in the structure of water and water-based systems in the mechanism of combined action of the magnetic field and natural therapeutic factors].

The application of the dielectrometric technology in the combination with the resonance method and thermometry has been shown to provide an insight into a variety of factors including the influence of the magnetic field of the permanent magnets on the structure of water and water-containing systems. It was found that the magnetization of both distilled water and «Karachinskaya» mineral water increase their structuredness. Magnetization changes the biological properties of therapeutic peloids by virtue of a change in the structure of water and, accordingly, the structuring of the water fraction of therapeutic muds.

[Photoacoustic spectroscopy evaluation of the impact of smoking on the composition of exhaled air in patients with bronchopulmonary diseases].

Aim: To investigate the impact of smoking on the air exhaled by patients with chronic obstructive pulmonary disease (COPD) and asthmatics, by applying photoacoustic spectroscopy.

Subjects And Methods: The exhaled air absorption spectra (EAAS) were analyzed in healthy volunteers and patients with COPD and asthmatics, by applying an ILPA-1 CO2 laser photoacoustic gas analyzer. The procedure based on the calculation of an integrated estimate (IE) of the state of the object was used to assess the findings.

Full-Dimensional Potential Energy and Dipole Moment Surfaces of GeH Molecule and Accurate First-Principle Rotationally Resolved Intensity Predictions in the Infrared.

Nine-dimensional potential energy surface (PES) and dipole moment surface (DMS) of the germane molecule are constructed using extended ab initio CCSD(T) calculations at 19 882 points. PES analytical representation is determined as an expansion in nonlinear symmetry adapted products of orthogonal and internal coordinates involving 340 parameters up to eighth order. Minor empirical refinement of the equilibrium geometry and of four quadratic parameters of the PES computed at the CCSD(T)/aug-cc-pVQZ-DK level of the theory yielded the accuracy below 1 cm for all experimentally known vibrational band centers of five stable isotopologues of GeH, GeH, GeH, GeH, and GeH up to 8300 cm.