Quantum chemical modeling of tri-Mn-substituted W-based Keggin polyoxoanions

Using Density Functional Theory (DFT) calculations, we studied the electrochemistry of polyoxome- talates (POMs), specifically the redox properties of Mn in tri-Mn-substituted W-based Keggin ions. For direct comparison with recent cyclic voltammetry results [J. Friedl et al. Electrochim. Acta, 141 (2014) 357], we estimated the reversible half-wave potentials of proton- and cation-coupled electron transfer for Mn(IV/III) and Mn(III/II), respectively. The calculated reversible potentials agree well with experiment, reproducing the trend with pH for Mn(IV/III). For adequate DFT energies, it is crucial to apply a reliable description of the electrolyte environment of the POM, accounting also for their rather high charges, up to �7 e. To this end, we included the Li+ counterions, required for charge neutralization, directly in the quantum chemical models which were embedded in a polarizable continuum. We explored various arrangements of the Li+ ions around the POMs and their effect on both structural parameters and electrochemical properties of the POMs. Hybrid functionals (TPSSh, B3LYP, PBE0) overestimate the experimental reduction potentials: the larger the exact-exchange contribution, the larger the resulting reduction potential. The best agreement with experiment is achieved with the PBE approach, likely due to fortuitous error cancellation. The results of the present work indicate that a more sophisticated (atomistic) representation of the electrolyte environment will be beneficial for predicting redox potentials in better agreement with experiment

Woodworking facilities: Driving efficiency through Automation applied to major process steps

The investment scenario applied to forestry development analyzes the fundamental changes in the production structure, among other things. These changes refer to the priority development of the pulp and paper industry through the chain of large-scale woodworking facilities, where pulp, paper and cardboard manufacturing plants are the key links. Such facilities include sawmilling facilities, wood-processing factories, and timber factories. Those provide a significant economic benefit, so improving them is one of the top priorities. Considering this priority is the purpose of this article. The goal was achieved using common and scientific research methods, including mathematical modeling. Theoretical research resulted in three sets of formulas adapted for evaluating the pulpwood barking from theoretical findings on image recognition. © 2018 Authors

Method of variational calculation of influence of the propulsion plants of forestry machines upon the frozen and thawing soil grounds

The forests, which grow in the conditions of complete expansion of the perpetually frozen ground, are unique forests in accordance with their taxational characteristics, quality indicators of the felled timber, and the ecological functions, which these forests perform in the nature. They are characterised by the low biological productivity, as well as by the high vulnerability due to climatological changes and human economic activities. It is fair to say that conservation of the permafrost is one of the main functions of the forests, which grow within the cryolithozone. Because of this, it is necessary to ensure special regimes for the forestry management and forest exploitation within the forests of the cryolithozone. We formulated the variational problem in order to determine influence of the changeability of the physical and mechanical properties of the thawing soil ground at the boundary with the permafrost ground. © 2019 SERSC

Quantum chemical modeling of tri-Mn-substituted W-based Keggin polyoxoanions

Using Density Functional Theory (DFT) calculations, we studied the electrochemistry of polyoxome- talates (POMs), specifically the redox properties of Mn in tri-Mn-substituted W-based Keggin ions. For direct comparison with recent cyclic voltammetry results [J. Friedl et al. Electrochim. Acta, 141 (2014) 357], we estimated the reversible half-wave potentials of proton- and cation-coupled electron transfer for Mn(IV/III) and Mn(III/II), respectively. The calculated reversible potentials agree well with experiment, reproducing the trend with pH for Mn(IV/III). For adequate DFT energies, it is crucial to apply a reliable description of the electrolyte environment of the POM, accounting also for their rather high charges, up to �7 e. To this end, we included the Li+ counterions, required for charge neutralization, directly in the quantum chemical models which were embedded in a polarizable continuum. We explored various arrangements of the Li+ ions around the POMs and their effect on both structural parameters and electrochemical properties of the POMs. Hybrid functionals (TPSSh, B3LYP, PBE0) overestimate the experimental reduction potentials: the larger the exact-exchange contribution, the larger the resulting reduction potential. The best agreement with experiment is achieved with the PBE approach, likely due to fortuitous error cancellation. The results of the present work indicate that a more sophisticated (atomistic) representation of the electrolyte environment will be beneficial for predicting redox potentials in better agreement with experiment

Automated system for diagnosing craniocerebral injury

A Russian national computing and communication system designed to assist non-specialized physicians in the diagnosis and treatment of craniocerebral injury is described

MICROWAVE HEATING APPLICATIONS IN WASTE REDUCTION AND ENVIRONMENTAL ENGINEERING

The reported study was funded by RFBR, project number 21-58-53044

Type D personality in connection with gynecological pathology

The purpose of the study is to analyze the prevalence of type D personality among women with gynecological pathology and without gynecological pathology, to establish links of type D personality in the gynecological sample with different forms of gynecological diseases.Цель исследования - проанализировать распространенность личности типа D среди женщин с гинекологической патологией и без гинекологической патологии, установить связи личности типа D в гинекологической выборке с разными формами гинекологических заболеваний

Associating anxiety and depression in quantitative evaluation using HADS in patients with anxiety symptoms

The current research aimed at finding out correlations between clinically proved complexes of anxiety symptoms of varying genesis and anxiety and depression quantitatively assessed using HADS as well as finding out interrelations of anxiety and depression as evaluated using HADS in complex anxiety symptoms within the structure of various forms of mental disorders. 100 patients, both male and female, underwent clinical investigation. Mental disorders were diagnosed in accordance with research and diagnostic ICD-10 criteria. Anxiety and depression severity were evaluated according to HADS. Anxiety severity was significantly associated with other phobic and anxiety disorders and with prolonged depressive reaction resulting from maladaptation. Depression severity assessed according to HADS was highly and positively associated with depressive episode of average severity accompanied by somatic disorders, with some other somatoform disorder, other mixed anxiety disorders, paranoid schizophrenia (episodic type), paranoid and dissocial personality disorders. High degree of anxiety and depression interrelation (HADS) was observed for the sample group as a whole and for particular clinically proved complexes of anxiety symptoms of various genesis.Целью исследования было выявление корреляционных связей клинически очерченных тревожных симптомокомплексов разного генеза с количественно оцененными по госпитальной шкале тревоги и депрессии (HADS) тревогой и депрессией, а также интеркорреляций тревоги и депрессии по HADS при тревожных симптомокомплексах в структуре разных форм психической патологии. Клинически исследовано 100 пациентов обоего пола. Психические расстройства диагностировались в соответствии с исследовательскими диагностическими критериями МКБ-10. Выраженность тревоги и депрессии оценивалась по HADS. Выраженность тревоги по HADS была значимо ассоциирована с другими фобическими и тревожными расстройствами и с пролонгированной депрессивной реакцией, обусловленной расстройством адаптации. Выраженность депрессии по HADS высоко и значимо позитивно ассоциирована с депрессивным эпизодом средней степени тяжести с соматическими симптомами, с другим соматоформным расстройством, с другими смешанными тревожными расстройствами, с параноидной шизофренией (эпизодическим типом течения), с параноидным и диссоциальным расстройствами личности. Обнаружена высокая степень интеркорреляции тревоги и депрессии (HADS) для выборки в целом и для отдельных клинически очерченных тревожных симптомокомплексов разного генеза