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)

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

ИССЛЕДОВАНИЕ СТРУКТУРЫ И ФАЗОВОГО СОСТАВАПОРОШКОВЫХ АЛЮМОФОСФОРИСТЫХ ЛИГАТУР

There were developed powder aluminium-phosphorus master alloys for modification of hypereutectic silumins. There was se-lected the best performance processing of powder mixes in the high-energy planetary mill that ensured minimum losses of feed stock and microstructure with uniform and disperse distribution of the proeutectoid constituents’ particles in aluminium matrix. By means of X-ray diffraction study was investigated phase composition of obtained master alloys. There was demonstrated high efficiency of the modification of hypereutectic silumins Al–17wt.%Si by alloying of phosphorus (0,008 wt.%) obtained master alloys.Разработаны порошковые алюмофосфористые лигатуры для модифицирования заэвтектических силуминов. Выбраны оптимальные режимы обработки порошковых смесей в высокоэнергетической планетарной мельнице, обеспечивающие минимальные потери исходного материала и микроструктуру с однородным и дисперсным распределением в алюминиевой матрице частиц избыточных фаз. Методом микрорентгеноспектрального анализа исследован фазовый состав полученных лигатур. Показана высокая эффективность модифицирования заэвтектического силумина Al–17мас.%Si введением фосфора (0,008 мас.%) полученными лигатурами

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

WEAR RESISTANCE METALIZED COATINGS OF POWDER WIRE WITH CARBIDE AND BORIDE HARDENING

Рассмотрено формирование структуры износостойких покрытий, напыленных порошковыми проволоками (ПП) систем легирования Fe–C–Cr–Тi–Al и Fe–B–Cr–Тi–Al с помощью технологии активированной дуговой металлизации (АДМ), на основе изучения их микроструктуры и химического состава методами металлографического, рентгеноструктурного фазового анализа и сканирующей электронной микроскопии с рентгеноспектральным микроанализом. По результатам трибологических испытаний установлено, что износостойкость покрытий, полученных при распылении ПП дуговой металлизацией, обеспечивается за счет упрочняющих фаз.The formation of wear-resistant coating structure sputtered flux cored wire (PW) alloying systems Fe–C–Cr–Ti–Al and Fe–B–Cr–Ti–Al using technology activated arc metallization (AAM), on the basis of study of their microstructure and chemical the composition methods of metallographic, X-ray phase analysis, and scanning electron microscopy, X-ray microanalysis. According to the results of tribological tests found that the wear resistance of coatings obtained by spraying PW arc metallization, provided by the hardening phases

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)

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)

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)

PREPARATION TECHNOLOGY OF TABLETS WITH COMBINATIONS OF THE EXTRACT OF GINKGO AND VINPOCETIN

The paper discusses the process selection of excipients to obtain tablets containing as active ingredients Ginkgo biloba extract and vinpocetine. We used the method of experiment planning and evaluation of the results using the desirability function. Shown the ability to use indirect indicators of quality tablets at the stage of preliminary selection of excipient composition. The result of experiment planning and evaluation of it for desirability function was able to select the optimal composition of ingredients to create the drug in the form of tablets containing a combination of vinpocetine and Ginkgo biloba extract

Hot Deformation Behavior of Novel Al-Cu-Y(Er)-Mg-Mn-Zr Alloys

The compression tests in a temperature range of 400–540 °C and strain rates of 0.1–15 s−1 were applied to novel Al-Cu-Y(Er)-Mg-Mn-Zr alloys to investigate their hot deformation behavior. The higher volume fraction of the intermetallic particles with a size of 0.5–4 µm in the alloys caused an increase in flow stress. Hyperbolic sine law constitutive models were constructed for the hot deformation behavior of Al-Cu-Y(Er)-Mg-Mn-Zr alloys. Effective activation energy has a higher value in the alloys with Er than in the alloys with Y. According to the processing maps, the temperature range of 420–480 °C and strain rates higher than 5 s−1 are the most unfavorable region for hot deformation for the investigated alloys. The deformation at 440 °C and 15 s−1 led to cracks on the surface of the sample. However, internal cracks were not observed in the microstructure after deformation. The optimum hot deformation temperatures were in a range of 500–540 °C and at strain rates of 0.1–15 s−1