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INTRODUCTION: Certain mineral elements dismetabolism is known to play an important part in the pathogenesis of the corneal degenerative and dystrophic diseases, as metalloenzymes participate in connective tissues metabolism affecting their properties. Thus, in keratoconus corneal tissue is depleted in iron, copper and zinc, what could be the underlying cause of cornea biomechanical properties impairment. Keratoconus modeling is complicated and practically not reproducible in animals, therefore cell models elaboration is very much in demand. Definite mineral elements content must be reduced in order to simulate pathological changes specific for keratoconic corneas. PURPOSE: The aim of this study was an elaboration of a cell model suitable for keratoconus pathogenesis research. This goal achieving involved solving the following tasks: 1) to develop a tissue-engineered system that mimic healthy corneal stroma; 2) to develop a technique for selective depletion of the nutrient medium by mineral elements involved in keratoconus pathogenesis; 3) to assess the possibility of the designed tissue-engineered system growth in the depleted nutrient medium. MATERIAL AND METHODS: The study was carried out with the primary culture of human keratocytes, which were used to build tissue-engineered systems of three types: on silicone, on a membrane, without a carrier. Cell cultures morphology was evaluated by light and electron microscopy. The nutrient media were zinc depleted via decationization of fetal bovine serum using two types of ion-exchange resins; mineral elements concentrations were evaluated by means of inductively coupled plasma mass spectrometry. RESULTS: The tissue system engineered without a carrier in form of cell sheet was chosen as the most convenient model. The decationization of the serum by means of Chelex 100 resin was shown to be a successful method for tenfold zinc concentration reduction in the nutrient medium. Keratocytes cultivation in the form of cell sheet on a zinc-depleted medium was successfully approved. CONCLUSION: Elaborated tissue-engineered system could be considered as a model of the corneal stroma under specific for keratoconus conditions of zinc depletion.

Birch chaga Inonotus obliquus is used as a component of many medicines. This is due to the versatile therapeutic effect associated with the content of a large number of biologically active substances of inorganic, organometallic and organic nature, a high content of macro- and microelements both in a free state and in the form of chelate complexes. To establish the qualitative and quantitative elemental composition of birch chaga, highly sensitive physicochemical methods of analysis were used, such as atomic emission spectroscopy (AES), inductively coupled plasma mass spectrometry (ICP-MS), and neutron activation analysis (NAA). The scientific novelty of this study lies in the conduct of a complex physicochemical elemental layer-by-layer analysis of chaga, the analogs of which have not been found in the available literature. The analyzed samples of birch chaga layers contain the following elements: K, Na, Mg, Ca, Zn, Mn, Cu, Fe, Mo, Co, Cr, P, Br, Se, V, Al, Ba, Li, Ag, Au, Rb, Cs, As, Sb, B, Sr, Pb, Ni, Ti, Be, Ta, U, Th, Sc; the concentration of elements is highest in the outer layer of the fungus. It is noted that the content of both biogenic elements (K, Co, Mn) and potentially toxic (Ag, Br, Rb) is significantly higher than the corresponding clarkes in bios. Differences in the content of elements correlate with modern biochemical concepts of the composition of chaga, and in most cases also correlate with the values of clarkes in bios. The value of the detected toxicant elements does not exceed the MPC., Применение березовой чаги Inonotus obliquus в качестве составляющего многих лекарственных средств обусловлено разносторонним лечебным эффектом, связанным с содержанием большого количества биологически активных веществ, имеющих неорганическую, металлорганическую и органическую природу, высоким содержанием макро- и микроэлементов как в свободном состоянии, так и виде хелатных комплексов. Для установления качественного и количественного элементного состава чаги березовой были использованы высокочувствительные физико-химические методы анализа, такие как атомно-эмиссионная спектроскопия (АЭС), масс-спектрометрия с индуктивно-связанной плазмой (ИСП-МС), нейтронно-активационный анализ (НАА). Научная новизна данного исследования заключается в проведении комплексного физико-химического элементного послойного анализа чаги, аналогов которого в доступной литературе не найдено. Проанализированные образцы слоев березовой чаги содержат следующие элементы: К, Na, Mg, Ca, Zn, Mn, Cu, Fe, Mo, Co, Cr, Р, Br, Se, V, Al, Ba, Li, Ag, Au, Rb, Cs, As, Sb, B, Sr, Pb, Ni, Ti, Be, Ta, U, Th, Sc; при этом концентрация элементов наиболее высока в наружном слое гриба. Отмечено, что содержание как биогенных элементов (К, Co, Mn), так и потенциально токсичных (Ag, Br, Rb) значительно выше, чем соответствующие кларки в биосе. Различия в содержании элементов коррелируют с современными биохимическими представлениями о составе чаги, также в большинстве случаев соотносятся со значениями кларков в биосе. Значение обнаруженных элементов-токсикантов не превышает ПДК.

At present, the education of Rosgvardia personnel in line with their professional activities plays an important role in maintaining high combat readiness of the troops of the National Guard of the Russian Federation, as well as successfully completing service and combat missions for their intended purpose in a timely manner. Taking into account changes in the legislative framework, experience in conducting hostilities and performing service and combat tasks, conducting exercises, prospects for the development of organizational forms and technical equipment of troops, as well as tactics of enemy actions, it is relevant to build up the education of Rosguard personnel on a strictly scientific basis using the latest scientific achievements. Purpose – to study the main approaches to the interpretation of the term “professional education”, to identify and reveal the factors that influence the development of professional qualities of the personnel of the Russian Guard. Research methods. Used theoretical research methods, such as - study, analysis, generalization, analysis and modeling. Research results. Based on the analysis of scientific literature, five main approaches to the interpretation of the term “professional education” are considered: value, system, identity, personal and activity. Based on the analysis of the above approaches, by professional education of Rosgvardia personnel, we mean the process of purposeful development and self-development of professionally significant personal qualities of servicemen (employees) in the context of service and professional activities, as well as the purposeful work of commanders and chiefs (control bodies) to organize service – combat activity, stimulating the manifestation of a set of professional and personal qualities in servicemen (employees), necessary for the performance of assigned official duties and the personal activity of personnel aimed at self-improvement. The article also reveals the factors influencing the formation and development of professional qualities of the personnel of the Russian Guard in the process of service and combat activities: – service and professional factors – are formed in a purposefully controlled process of service and combat activities, and include: classes in combat (professional) training, performance of duties of combat service (in a military dress), moral and psychological support, other areas of service and combat activities; – environmental factors – have an indirect effect on the personnel, these include: information environment, military collective, family, friends, acquaintances, military rituals, wearing military uniforms, military symbols; – personal factors – reflect the intrapersonal level of mental activity of servicemen (employees) and imply in themselves: motivation for self-improvement, personal activity and professional reflection. Conclusion. It is concluded that it is necessary to optimize the process of educating Rosguard personnel by covering all areas of military professional activity.

Пусть многоугольник составлен из равных прямоугольников. Мы находим все квадратичные иррациональности $r$, при которых рассматриваемый многоугольник разрезается на подобные прямоугольники с отношением сторон $r$. Библиография: 5 названий.

In this paper we test two strategies to improving the accuracy of machine-learning potentials, namely adding more fitting parameters thus making use of large volumes of available quantum-mechanical data, and adding a charge-equilibration model to account for ionic nature of the SiO2 bonding. To that end, we compare Moment Tensor Potentials (MTPs) and MTPs combined with the charge-equilibration (QEq) model (MTP+QEq) fitted to a density functional theory dataset of α-quartz SiO2-based structures. In order to make a meaningful comparison, in addition to the accuracy, we assess the uncertainty of predictions of each potential. It is shown that adding the QEq model to MTP does not make any improvement over the MTP potential alone, while adding more parameters does improve the accuracy and uncertainty of its predictions.

Ring polymer molecular dynamics (RPMD) is an accurate method for calculating thermal chemical reaction rates. It has recently been discovered that low-temperature calculations are strongly affected by the simulation parameters. Here, for the thermally activated reaction DH + H → D + H2, we calculate the RPMD rate constants at T = 50 , 100, and 300 K and demonstrate that for T ≥ 100 K the standard input parameters yield accurate results, but at low temperatures (e.g., 50 K) one must increase the asymptotic distance and force constant, and decrease the umbrella integration step.

It is well-known that the calculation of thermal conductivity using classical molecular dynamics (MD) simulations strongly depends on the choice of the appropriate interatomic potentials. As proven for the case of graphene, while most of the available interatomic potentials estimate the structural and elastic constants with high accuracy, when employed to predict the lattice thermal conductivity they however lead to a variation of predictions by one order of magnitude. Here we present our results on using machine-learning interatomic potentials (MLIPs) passively fitted to computationally inexpensive ab-initio molecular dynamics trajectories without any tuning or optimizing of hyperparameters. These first-attempt potentials could reproduce the phononic properties of different two-dimensional (2D) materials obtained using density functional theory (DFT) simulations. To illustrate the efficiency of the trained MLIPs, we consider polyaniline C3N nanosheets. C3N monolayer was selected because the classical MD and different first-principles results contradict each other, resulting in a scientific dilemma. It is shown that the predicted thermal conductivity of 418 ± 20 W mK−1 for C3N monolayer by the non-equilibrium MD simulations on the basis of a first-attempt MLIP evidences an improved accuracy when compared with the commonly employed MD models. Moreover, MLIP-based prediction can be considered as a solution to the debated reports in the literature. This study highlights that passively fitted MLIPs can be effectively employed as versatile and efficient tools to obtain accurate estimations of thermal conductivities of complex materials using classical MD simulations. In response to remarkable growth of 2D materials family, the devised modeling methodology could play a fundamental role to predict the thermal conductivity.

Accurate evaluation of the thermal conductivity of a material can be a challenging task from both experimental and theoretical points of view. In particular for the nanostructured materials, the experimental measurement of thermal conductivity is associated with diverse sources of uncertainty. As a viable alternative to experiment, the combination of density functional theory (DFT) simulations and the solution of Boltzmann transport equation is currently considered as the most trusted approach to examine thermal conductivity. The main bottleneck of the aforementioned method is to acquire the anharmonic interatomic force constants using the computationally demanding DFT calculations. In this work we propose a substantially accelerated approach for the evaluation of anharmonic interatomic force constants via employing machine-learning interatomic potentials (MLIPs) trained over short ab-initio molecular dynamics trajectories. The remarkable accuracy of the proposed accelerated method is confirmed by comparing the estimated thermal conductivities of several bulk and two-dimensional materials with those computed by the full-DFT approach. The MLIP-based method proposed in this study can be employed as a standard tool, which would substantially accelerate and facilitate the estimation of lattice thermal conductivity in comparison with the commonly used full-DFT solution., Comment: arXiv admin note: text overlap with arXiv:2006.06794

Object. The article describes a new geological and geochemical data for Permian host rocks and copper sandstones (CS) in Orenburg’s Pre-Urals. Methods . X-ray fluorescence, atomic absorption for Au and Ag, and ICP-MS analysis were used during investigations. Results. The cupriferous sandstones are enriched in a quite broad range of microelements: Cu, Ag, Au, Cd, Сr, Ni, Mn, Co, V, U, Sc, and Pb, compared to the average values of the upper crust. The Co/Ni ratio in the CS is very low, which is typical of low-thermal fluids of meteoric origin. The CS are characterized by a REE spectrum without Eu-minima and maxima, which is close to the chondrite spectrum. Like in the host rocks, the “cerium” group of REE dominates in the CS over the “yttrium” and “scandium” groups. The spectra of REE of the CS and the host rocks have definitely similar morphology. The δCe and δEu combination indicates that CS was formed under oxidizing conditions. On geological and genetic characteristics and geochemical indicators installed the similarity of the CS in the southern Pre-Urals deposits and the Manto-type Cu-Ag deposits of Chile and Iran, and also with the CS of Iran and Cu-shales of Kupferschiefer. Conclusion. Proposed geological-genetic model of CS, points to possible high rise development of the Cu-Ag mineralization at depth as in the fields of the Manto-type copper deposits in Chile and Iran. Geochemical data show that accommodating the Permian strata could serve as a source of REE and other trace elements for ore-forming fluids. Perm CS of Pre Urals can be considered as a very promising new (“old”) source of raw materials for the development of the copper industry of the region. The obtained results can be used to predict new ore fields in the Eastern Russia region.

In this work, we have extended the method proposed by Gabel for the preparation of mono- and di-S,S-substituted derivatives of sulfanyl-closo-dodecaborate anion [B12H11SH]2− to derivatives of the closo-decaborate anion. The method is based on the β-elimination of the propionitrile group of sulfonium derivatives [BnHn-1S(R)CH2CH2CN]− in the presence of bases with the formation of the corresponding mono-S-substituted derivatives and acrylonitrile. We also calculated the Fukui functions for the nucleophilic attack of the S-atom in the [B10H9SH]2− and [B12H11SH]2− anions and their mono-S-substituted derivatives using the Hirshfeld approach. As a result, the calculated value of nucleophilicity in the [B10H9SH]2− anion was found to be 5–10 times lower than in other compounds, which completely agrees with the experimental data.

The aim is to improve the treatment method of severe keratoconjunctivitis sicca (KCS) forms using designed soft contact lenses (SCL). Material and methods. An original SCL of silicone hydrogel material with individual optical power, consisting of a non-through depot filled with 0.05% Cyclosporin A (CyA) was designed. The therapeutic CyA saturated SCL was used in 5 patients (1 male and 4 females; 7 eyes) aged from 34 to 66 years, with severe KCS, who were constantly wearing them for 7-14 days. Patients additionally instilled hyaluronic acid containing non-preserved artificial tears up to 6 times a day. Standard ophthalmic examination, Schirmer test, tear break-up-time test, tests using vital dyes (assessed using the Oxford scale), tear osmolarity measurements (TearLab System, USA), tear pH measurement by a highly sensitive litmus test, conjunctival culture, measurement of the interpalpebral fissure width were carried out, the ocular surface disease index (OSDI) was determined. Treatment results were assessed in 1 week, 1 month, and 3 months since the SCL wear start. Results. The use of therapeutic CyA saturated SCL allows to achieve complete corneal epithelization, and helps to reduce inflammation within the time from 1 week up to 1 month, significantly reducing the treatment timeframe of severe forms of KSC in comparison to standard therapy. Conclusion.The developed treatment method for severe forms of the KCS consists in using specifically designed therapeutic SCL which provides an even CyA 0.05% release on the ocular surface, while instilling non-preserved artificial tears. Preliminary results show a high efficacy of this method in terms of reducing corneal epithelization time up to 1 week-1 month and resolving inflammation on the ocular surface.

Ring polymer molecular dynamics (RPMD) has proven to be an accurate approach for calculating thermal rate coefficients of various chemical reactions. For wider application of this methodology, efficient ways to generate the underlying full-dimensional potential energy surfaces (PESs) and the corresponding energy gradients are required. Recently, we have proposed a fully automated procedure based on combining the original RPMDrate code with active learning for PES on-the-fly using moment tensor potential and successfully applied it to two representative thermally activated chemical reactions [I. S. Novikov et al., Phys. Chem. Chem. Phys. 20, 29503-29512 (2018)]. In this work, using a prototype insertion chemical reaction S + H

The most common cryopreservation protocols of biological tissues suitable for their further implantation has some disadvantages and limited to one sample per procedure with no possible repeated freezing in case of clinical needs. This study is aimed to improve a biological tissues cryopreservation by adding a new heat transfer fluid – polydimethylsiloxane (PDMS). To evaluate its efficiency the porcine biological tissues (heart valves, aortic and trachea fragments) were cryopreserved and thawed in low-viscous PDMS. According to the computer simulation, the midsection cooling rate was up to 490 °C/min and the midsection thawing rate was up to 1140 °C/min with admissible temperature uniformity. Cryoprotectants and liquid nitrogen were not used. The quality of tissue cryopreservation was evaluated using a number of histological and immunohistochemical methods (Orcein, H&E, Anti-CD34, Anti-Vimentin, Anti-Actin staining). Cryopreserved tissues showed no significant morphological difference in comparison with control group both in case of immediate thawing, and after 2 months of low temperature storage. Computer simulation of heat transfer showed the thermal limitations of used approach for larger specimens. The use of PDMS is proposed for preservation of vascular tissue in order to implant it in the form of homotransplants or biobanking with the possible additional use of an internal hydrophilic coating to prevent hydrophobization.

Simple Summary We found that incubation with a solution containing ~50 mM neodymium (one of the rare-earth elements, REE) induces a rapid of active metabolism in mammalian cells. We have named this state REEbernation and found that the process involves a rapid replacement of calcium with neodymium in membranes and organelles of a cell, allowing it to maintain its shape and membrane integrity under extreme conditions, including vacuum. Furthermore, phosphate exchange is blocked because of non-dissolvable neodymium salts formation, which “discharged” the cell. We also showed that REEbernation is characterized by instant shutting down RNA transcriptional activity in the cells, providing an intriguing opportunity to study a snapshot of gene expression at a given time point. Finally, we found that the REEbernation state is reversible, and we could restore the metabolism and proliferation capacity of the cells. The REEbernation provides a new method to reversibly place a cell into “on-hold” mode, opening opportunities to develop protocols for biological samples fixation with a minimum effect on the omics profile for biomedical needs. Abstract Until now, the ability to reversibly halt cellular processes has been limited to cryopreservation and several forms of anabiosis observed in living organisms. In this paper we show that incubation of living cells with a solution containing ~50 mM neodymium induces a rapid shutdown of intracellular organelle movement and all other evidence of active metabolism. We have named this state REEbernation (derived from the terms REE (rare earth elements) and hibernation) and found that the process involves a rapid replacement of calcium with neodymium in membranes and organelles of a cell, allowing it to maintain its shape and membrane integrity under extreme conditions, such as low pressure. Furthermore, phosphate exchange is blocked as a result of non-dissolvable neodymium salts formation, which “discharged” the cell. We further showed that REEbernation is characterized by an immediate cessation of transcriptional activity in observed cells, providing an intriguing opportunity to study a snapshot of gene expression at a given time point. Finally, we found that the REEbernation state is reversible, and we could restore the metabolism and proliferation capacity of the cells. The REEbernation, in addition to being an attractive model to further investigate the basic mechanisms of cell metabolism control, also provides a new method to reversibly place a cell into “on-hold” mode, opening opportunities to develop protocols for biological samples fixation with a minimum effect on the omics profile for biomedical needs.

The subject of this paper is the technology (the "how") of constructing machine-learning interatomic potentials, rather than science (the "what" and "why") of atomistic simulations using machine-learning potentials. Namely, we illustrate how to construct moment tensor potentials using active learning as implemented in the MLIP package, focusing on the efficient ways to sample configurations for the training set, how expanding the training set changes the error of predictions, how to set up ab initio calculations in a cost-effective manner, etc. The MLIP package (short for Machine-Learning Interatomic Potentials) is available at this https URL.

Phononic properties are commonly studied by calculating force constants using the density functional theory (DFT) simulations. Although DFT simulations offer accurate estimations of phonon dispersion relations or thermal properties, but for low-symmetry and nanoporous structures the computational cost quickly becomes very demanding. Moreover, the computational setups may yield nonphysical imaginary frequencies in the phonon dispersion curves, impeding the assessment of phononic properties and the dynamical stability of the considered system. Here, we compute phonon dispersion relations and examine the dynamical stability of a large ensemble of novel materials and compositions. We propose a fast and convenient alternative to DFT simulations which derived from machine-learning interatomic potentials passively trained over computationally efficient ab-initio molecular dynamics trajectories. Our results for diverse two-dimensional (2D) nanomaterials confirm that the proposed computational strategy can reproduce fundamental thermal properties in close agreement with those obtained via the DFT approach. The presented method offers a stable, efficient, and convenient solution for the examination of dynamical stability and exploring the phononic properties of low-symmetry and porous 2D materials., B.M. and X.Z. appreciate the funding by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germany's Excellence Strategy within the Cluster of Excellence PhoenixD (EXC 2122, Project ID 390833453). E.V.P, I.S.N., and A.V.S. were supported by the Russian Science Foundation (Grant No 18-13-00479). ICN2 is supported by the Severo Ochoa program from Spanish MINECO (Grant No. SEV-2017-0706) and funded by the CERCA Programme/Generalitat de Catalunya

We propose a methodology for fully automated calculation of thermal rate coefficients of gas phase chemical reactions, which is based on combining the ring polymer molecular dynamics (RPMD) with the machine-learning interatomic potentials actively learning on-the-fly. Based on the original computational procedure implemented in the RPMDrate code, our methodology gradually and automatically constructs the potential energy surfaces (PESs) from scratch with the data set points being selected and accumulated during the RPMDrate simulation. Such an approach ensures that our final machine-learning model provides reliable description of the PES which avoids artifacts during exploration of the phase space by RPMD trajectories. We tested our methodology on two representative thermally activated chemical reactions studied recently by RPMDrate at temperatures within the interval of 300--1000~K. The corresponding PESs were generated by fitting to only a few thousands automatically generated structures (less than 5000) while the RPMD rate coefficients retained the deviation from the reference values within the typical convergence error of RPMDrate. In future, we plan to apply our methodology to chemical reactions which proceed via complex-formation thus providing a completely general tool for calculating RPMD thermal rate coefficients for any polyatomic gas phase chemical reaction.

The quality of electron microscopy (EM) visualization of biological objects is constantly improving, primarily with the usage of more complex technologies, such as serial block-face scanning electron microscopy (SEM), focused ion beam scanning electron microscopy, and array tomography. Here we suggest a new rapid method of whole cell sample preparation for scanning EM using neodymium chloride treatment followed by staining with lead acetate. This variant of sample preparation does not require separate fixation, complete dehydration, and metal sputtering. By means of SEM in the back-scattered electron mode, in the neodymium-treated preparations, we visualized various morphological structures in human cells (nuclei with nucleoli, cytoskeleton, mitochondria) and microbial cells (Staphylococcus epidermidis, Streptococcus pneumoniae, Escherichia coli, and Candida albicans) preserving their species-specific shape and size. Thus, the suggested method provides additional information combining capabilities of SEM in visualizing cellular surface and transmission EM in detecting intracellular structures. Moreover, biological sample preparation with neodymium and lead is fast, informative, and cost-saving indicating a potential for its practical use for environmental SEM, and can be effectively combined with optical microscopy.

TIM-3D is a continuum-mechanics simulation code that uses arbitrary-shape unstructured polyhedral Lagrangian meshes. Parallelism in TIM-3D is provided at three levels in the mixed-memory model. The first two levels use space decomposition in the MPI-based distributed-memory model. At the first level, calculations are parallelized in task fragments (domains). At the second level, calculations within one domain are parallelized in para-domains. At the third level, iterations of calculation loops are parallelized in the OpenMP-based shared-memory model. The paper considers the fine-grained paralleling algorithms (second level). These algorithms are complementary to the OpenMP shared-memory parallelism implemented earlier. The fine-grained paralleling can be done both with overlapping in one row of para-domain interface cells and without overlapping. These approaches are compared in their parallel efficiency using one of test simulations.

An optimization problem of economic damage from local sources of pollution in a region is formulated. An algorithm for solving the problem is proposed. Numerical experiments illustrating some theoretical aspects of the problem and effectiveness of the algorithm are carried out.

The vestibular system receives a permanent influence from gravity and reflexively controls equilibrium. If we assume gravity has remained constant during the species' evolution, will its sensory system adapt to abrupt loss of that force? We address this question in the land snail Helix lucorum exposed to 30 days of near weightlessness aboard the Bion-M1 satellite, and studied geotactic behavior of postflight snails, differential gene expressions in statocyst transcriptome, and electrophysiological responses of mechanoreceptors to applied tilts. Each approach revealed plastic changes in the snail's vestibular system assumed in response to spaceflight. Absence of light during the mission also affected statocyst physiology, as revealed by comparison to dark-conditioned control groups. Readaptation to normal tilt responses occurred at ~20 h following return to Earth. Despite the permanence of gravity, the snail responded in a compensatory manner to its loss and readapted once gravity was restored.

Ring polymer molecular dynamics (RPMD) has proven to be an accurate approach for calculating thermal rate coefficients of various chemical reactions. For wider application of this methodology, efficient ways to generate the underlying full-dimensional potential energy surfaces (PESs) and the corresponding energy gradients are required. Recently, we have proposed a fully automated procedure based on combining the original RPMDrate code with active learning for PES on-the-fly using moment tensor potential and successfully applied it to two representative thermally activated chemical reactions [I. S. Novikov, Y. V. Suleimanov, A. V. Shapeev, Phys. Chem. Chem. Phys., 29503-29512 (2018)]. In this work, using a prototype insertion chemical reaction S + H$_2$, we show that this procedure works equally well for another class of chemical reactions. We find that the corresponding PES can be generated by fitting to less than 1500 automatically generated structures while the RPMD rate coefficients show deviation from the reference values within the typical convergence error of RPMDrate. We note that more structures are accumulated during the real-time propagation of the dynamic factor (the recrossing factor) as opposed to the previous study. We also observe that relatively flat free energy profile of the along the reaction coordinate before entering the complex-formation well can cause issues with locating the maximum of the free energy surface for less converged PESs. However, the final RPMD rate coefficient is independent of the position of the dividing surface that makes it invulnerable to this problem, keeping the total number of necessary structures within a few thousand. Our work concludes that, in future, the proposed methodology can be applied to realistic complex chemical reactions with various energy profiles.

This article is devoted to presenting modern aspects of building information microwave therapy devices. And it presents an analysis of the existing problems of the organism homeostasis control by means of electromagnetic radiation. The new principles of synthesis of operating influences are formulated. On the basis of the thermodynamic approach is justified as a leading role modeling the space microwave background to restore disturbed homeostasis of the organism. The general patterns of development of the pathological process and possible mechanisms of corrective action of natural electromagnetic background are described. The implementation of the approach offered by the authors to constructing device information physiotherapy allowed creating high-performance hardware and software means for the prevention and treatment of a wide range of human diseases.

A problem on pollution risk control related to local sources in region is formulated. Algorithm for solving the problem is proposed. The results of numerical experiment on the solution of the studied problem illustrating the effectiveness of the proposed algorithm are presented.

Experimental investigations of the saturated vapour pressure of liquid Na-K, Na-Cs, K-Cs, Rb-Cs, and Na-K-Cs alloys were carried out at temperatures up to 1500 K. The measurements were made by both the classical static method and the static manometric method. The alloys were prepared by the weighing method and the error in concentration of their components is ′ 0.5 wt%. A statistical analysis of the results of the experiments was carried out. Their absolute error including systematic and random components did not exceed 1.5% at temperatures up to 1000 K and 1% at temperatures more than 1000 K. The approximated equations for the saturated vapour pressure of the above alloys in the studied temperature range were obtained by the least-squares technique. The root-mean-square deviations of experimental points from these equations are 0.5% at the maximum.

We present the latest developments for the radiation laboratory curriculum at the Department of Physics and Astronomy of Western Kentucky University. During the last decade, the Applied Physics Institute (API) at WKU accumulated various equipment for radiation experimentation. This includes various neutron sources (computer controlled d‐t and d‐d neutron generators, and isotopic 252 Cf and PuBe sources), the set of gamma sources with various intensities, gamma detectors with various energy resolutions (NaI, BGO, GSO, LaBr and HPGe) and the 2.5‐MeV Van de Graaff particle accelerator. XRF and XRD apparatuses are also available for students and members at the API. This equipment is currently used in numerous scientific and teaching activities. Members of the API also developed a set of laboratory activities for undergraduate students taking classes from the physics curriculum (Nuclear Physics, Atomic Physics, and Radiation Biophysics). Our goal is to develop a set of radiation laboratories, which will streng...