Energetická stratégia Ruskej Federácie ako súčasť dlhodobej energetickej politiky štátu

Cieľom energetickej politiky je maximálne efektívne využívanie prírodných palivovo-energetických zdrojov a potenciálu energetického hospodárstva pre ekonomický rast a zväčšenie kvality života obyvateľov krajiny. Energetická stratégia Ruskej federácie na dobu do roku 2020 je dokumentom, ktorý obsahuje ciele, úlohy a základné smery dlhodobej energetickej politiky štátu, podporuje rast konkurencieschopnosti energetického hospodárstva, jeho tovarov a služieb na svetových trhoch pri použití potenciálu a určení priorít rozvoja, formuluje odporúčania a mechanizmy štátnej energetickej politiky so zreteľom na predvídané výsledky jej realizácie.energetická politika, Ruská federácia, energetická stratégia

Environmental Monitoring: «Methods for Water Resources Monitoring»

Чтобы предотвратить загрязнение водных ресурсов, в данной статье исследуются методы мониторинга. Мониторинг водных объектов содержит в себе наблюдения за источниками и характером воздействия, поверхностными и подземными водами, состоянием окружающей природной среды экосистем и биосферы в целом. Таким образом, чтобы сохранить хорошее качество воды, важно осуществлять систему постоянного наблюдения.To prevent water pollution this article explores monitoring methods. Monitoring of water bodies includes observations of the sources and nature of the impact, surface and ground waters, the state of the natural environment, ecosystems and the biosphere as a whole. Thus, in order to maintain good water quality, it is important to maintain a continuous monitoring system

Механические свойства и электропроводность холоднодеформированного сплава Al–Y–Sc–Er

Aluminum alloys alloyed with rare earth and transition metal are promising materials for electric energy transportation due to their high properties of strength, thermal stability, and electrical conductivity. The features of strengthening, their mechanical properties and electrical conductivity of Al–0.2Y–0.2Sc–0.3Er alloy after cold rolling have been established. The alloy as a cast structure is presented by aluminum solid solution (Al) and dispersed eutectics with τ2 (Al75-76Er11-17Y7-14) phase upon complete dissolution of scandium in (Al), and a content of yttrium and erbium at the level of 0.2–0.3 % each. Cold rolling the ingot accelerates strengthening upon annealing at 270 and 300 °C, reducing the time of achieving peak hardness. The maximum strengthening due to precipitation of L12 dispersoid of Al3(Sc,Y,Er) phase with the average particle size up to 10 nm is achieved after 7 h of annealing at 300 °C after cold rolling. This shows the prevailing heterogeneous mechanism of nucleation due to defects accumulated during cold rolling which stimulates strengthening. The eutectic particles are located mainly along the boundaries, elongated in the rolling direction. Irrespective of the mode of sheet fabrication, the alloy demonstrates high thermal stability up to 400 °C. During annealing of the sheets to 450 °C, their non-recrystallized structure is retained. Ingot annealing at t = 300 °C in 7 h and cold rolling with subsequent annealing under the same conditions provide a high level of mechanical properties and electrical conductivity: σ0.2 = 194 MPa, σu = 210 MPa, δ = 12.1 % and IACS – 60,1 %. The alloy has demonstrated high yield stress up to 100 h of annealing at t = 300 °C.Алюминиевые сплавы, легированные редкоземельными и переходными металлами, являются перспективными материалами для транспортировки электроэнергии ввиду высоких показателей прочности, термической стабильности и электропроводности. В работе определены особенности упрочнения, механические свойства и электропроводность сплава Al–0,2Y–0,2Sc–0,3Er после холодной прокатки. Литая структура сплава представлена алюминиевым твердым раствором (Al) и дисперсной эвтектикой с фазой τ2 (Al75-76Er11-17Y7-14) при полном растворении скандия в (Al) и содержании иттрия и эрбия на уровне 0,2–0,3 % каждого. Холодная прокатка слитка ускоряет упрочнение при отжиге при температурах 270 и 300 °C, уменьшая время достижения пиковой твердости. Максимальное упрочнение за счет выделения L12-дисперсоидов фазы Al3(Sc,Y,Er) со средним размером частиц до 10 нм достигается после 7 ч отжига при температуре 300 °С после холодной прокатки, что говорит о превалировании гетерогенного механизма зарождения за счет дефектов, накопленных в процессе холодной прокатки, стимулирующих упрочнение. Частицы эвтектики располагаются преимущественно вдоль границ, вытягиваясь в направлении прокатки, и вне зависимости от режима получения листа сплав демонстрирует высокую термическую стабильность до 400 °С. В процессе отжига листов до 450 °С сохраняется нерекристаллизованная структура. Отжиг слитка при t = 300 °С в течение 7 ч и холодная прокатка с последующим отжигом в тех же условиях обеспечивают высокий уровень механических свойств и электропроводности: σ0,2 = 194 МПа, σв = 210 МПа, δ = 12,1 % и IACS – 60,1 %. Сплав продемонстрировал высокую стабильность предела текучести вплоть до 100 ч отжига при t = 300 °С

Evaluation of clinical efficacy of prostanoid therapy for Raynaud’s phenomenon in rheumatic diseases

Aim. On the basis of clinical manifestations of Raynaud’s phenomenon (RP) to determine the RP expression level and to evaluate the long-term efficacy of treatment of RP in patients with rheumatic diseases (RD) with iloprost and alprostadil. Methods. Treatment for indications with prostanoids (intravenous iloprost, alprostadil or their combinations) was administered to 40 patients with secondary RP in RD. During 3-year follow up, clinical instrumental parameters (frequency of attacks of Raynaud's, digital ulcers (DU) formation, pain intensity on visual analogue scale (VAS) were evaluated. The control group included 30 patients with RP in RD who did not receive prostanoid therapy. The method of factor analysis was used to determine the index of generalized expression of RP, on the basis of which the expression levels of the RP were determined. Results. The “expression of RP” scale revealed in the course of factor analysis as an indicator of generalized manifestation of RP, is the average value of two subscales, the first one of which consisted of four indices - “digital ulcer”, “digital pitting scars”, “phalange amputation” and “Raynaud's attack frequency”, and the second one included “intensity of pain”, “duration of illness”, “whitening of fingers”. Verification of the correlation revealed during the study of subscales, showed its reliability (r = 0.294, p = 0.053). The final expression of RP was 1.51 ± 0.86. The low level of RP expression had values up to 0.65, high - over 2.37. When included in the study, a high level of RP expression was defined in 16 (22.9 %) patients, medium - in 43 (61.4 %), low - in 11 (15.7 %). The use of iloprost in the treatment of RP was effective for healing of DU and a statistically significant decrease of the generalized expression of RP from 2.25 [1; 3] to 1.75 [1; 2] (p = 0.012) was observed. On alprostadil treatment, statistically significantly decreased frequency of attacks from multiple daily (more than once a day) to once a month and reduced numbness during RP attack were observed as well as a decrease of the level of generalized index of RP expression from 1.26 ± 0.71 to 0.97 ± 0.57 (р = 0.038). The combination of prostanoids had a contradictory clinical effect: the pain and frequency of RP attacks decreased, but the formation of DU and new cases of amputations of phalanges were registered, the treatment had no effect on the value of RP expression. Conclusion. Based on the clinical manifestations of RP, a generalized index of RP severity was identified and the levels of RP severity were determined. Treatment with iloprost and alprostadil has a significant effect on reducing the clinical manifestations of RP with a corresponding decrease in its severity

Predictive Models for the Free Energy of Hydrogen Bonded Complexes with Single and Cooperative Hydrogen Bonds

© 2016 Wiley-VCH Verlag GmbH & Co. KGaA, WeinheimIn this work, we report QSPR modeling of the free energy ΔG of 1 : 1 hydrogen bond complexes of different H-bond acceptors and donors. The modeling was performed on a large and structurally diverse set of 3373 complexes featuring a single hydrogen bond, for which ΔG was measured at 298 K in CCl4. The models were prepared using Support Vector Machine and Multiple Linear Regression, with ISIDA fragment descriptors. The marked atoms strategy was applied at fragmentation stage, in order to capture the location of H-bond donor and acceptor centers. Different strategies of model validation have been suggested, including the targeted omission of individual H-bond acceptors and donors from the training set, in order to check whether the predictive ability of the model is not limited to the interpolation of H-bond strength between two already encountered partners. Successfully cross-validating individual models were combined into a consensus model, and challenged to predict external test sets of 629 and 12 complexes, in which donor and acceptor formed single and cooperative H-bonds, respectively. In all cases, SVM models outperform MLR. The SVM consensus model performs well both in 3-fold cross-validation (RMSE=1.50 kJ/mol), and on the external test sets containing complexes with single (RMSE=3.20 kJ/mol) and cooperative H-bonds (RMSE=1.63 kJ/mol)

QSPR MODELING OF TAUTOMERIC EQUILIBRIA USING LOCAL DESCRIPTORS

47-4

Visualization and Analysis of Complex Reaction Data: The Case of Tautomeric Equilibria

© 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim Generative Topographic Mapping (GTM) approach was successfully used to visualize, analyze and model the equilibrium constants (KT) of tautomeric transformations as a function of both structure and experimental conditions. The modeling set contained 695 entries corresponding to 350 unique transformations of 10 tautomeric types, for which KT values were measured in different solvents and at different temperatures. Two types of GTM-based classification models were trained: first, a “structural” approach focused on separating tautomeric classes, irrespective of reaction conditions, then a “general” approach accounting for both structure and conditions. In both cases, the cross-validated Balanced Accuracy was close to 1 and the clusters, assembling equilibria of particular classes, were well separated in 2-dimentional GTM latent space. Data points corresponding to similar transformations measured under different experimental conditions, are well separated on the maps. Additionally, GTM-driven regression models were found to have their predictive performance dependent on different scenarios of the selection of local fragment descriptors involving special marked atoms (proton donors or acceptors). The application of local descriptors significantly improves the model performance in 5-fold cross-validation: RMSE=0.63 and 0.82 logKT units with and without local descriptors, respectively. This trend was as well observed for SVR calculations, performed for the comparison purposes

Predictive Models for Halogen-bond Basicity of Binding Sites of Polyfunctional Molecules

© 2016 Wiley-VCH Verlag GmbH & Co. KGaA.Halogen bonding (XB) strength assesses the ability of an electron-enriched group to be involved in complexes with polarizable electrophilic halogenated or diatomic halogen molecules. Here, we report QSPR models of XB of particular relevance for an efficient screening of large sets of compounds. The basicity is described by pKBI2, the decimal logarithm of the experimental 1 : 1 (B :I2) complexation constant K of organic compounds (B) with diiodine (I2) as a reference halogen-bond donor in alkanes at 298K. Modeling involved ISIDA fragment descriptors, using SVM and MLR methods on a set of 598 organic compounds. Developed models were then challenged to make predictions for an external test set of 11 polyfunctional compounds for which unambiguous assignment of the measured effective complexation constant to specific groups out of the putative acceptor sites is not granted. At this stage, developed models were used to predict pKBI2 of all putative acceptor sites, followed by an estimation of the predicted effective complexation constant using the ChemEqui program. The best consensus models perform well both in cross-validation (root mean squared error RMSE=0.39-0.47logKBI2 units) and external predictions (RMSE=0.49). The SVM models are implemented on our website (http://infochim.u-strasbg.fr/webserv/VSEngine.html) together with the estimation of their applicability domain and an automatic detection of potential halogen-bond acceptor atoms

Effect of Homogenization Regimes on Structure and Properties of the Al–Cu–Er–Zr Alloy

Исследовано влияние режимов гомогенизации на структуру и свойства сплава Al–Cu–Er–Zr. Формирование диспресоидов меньшего размера после двуступенчатой гомогенизации обеспечивает более высокий уровень характеристик прочности после прокатки и отжига с сохранением хорошей пластичности.The effect of homogenization regimes on structure and properties of the Al–Cu–Er–Zr alloy was investigated. Formation of the fine dispersoids after two-stage homogenization treatment provides a higher yield and tensile strength af ter rolling and annealing.Работа выполнена при финансовой поддержке Российского научного фонда (проект № 19-79-10242).The work was carried out with the financial support of the Russian science foundation (project No. 19–79–10242)

Effect of Er and Y on Structure and Properties of the Al–Zn–Mg–Cu–Zr Alloy with High Cu Content

Исследовано влияние иттрия и эрбия на фазовый состав и свойства сплава Al–Zn–Mg–Cu–Zr. Формирование диспресоидов c иттрием и эрбием при гомогенизации обеспечивает больший прирост твердости и устойчивость сплава к перестариванию.The effect of yttrium and erbium on phase composition and properties of the Al–Zn–Mg–Cu–Zr alloy was investigated. Formation of the fine dispersoids with yttrium and erbium at homogenization treatment provides a higher hardness increasing and stability during over aging.Работа выполнена при финансовой поддержке Российского научного фонда (проект № 20-79-00305).The work was carried out with the financial support of the Russian science foundation (project No. 20-79-00305)