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In this study, the technology of electrophoretic deposition (EPD) micrometer barrier layers based on a BaCe0.8Sm0.19Cu0.1O3 (BCSCuO) protonic conductor on dense carrying Ce0.8Sm0.2O1.9 (SDC) solid-state electrolyte substrates is developed. Methods for creating conductive sublayers on non-conductive SDC substrates under EPD conditions, such as the synthesis of a conductive polypyrrole (PPy) layer and deposition of a layer of finely dispersed platinum from a suspension of its powder in isopropanol, are proposed. The kinetics of disaggregation, disperse composition, electrokinetic potential, and the effect of adding iodine to the BCSCuO suspension on these parameters as factors determining the preparation of stable suspensions and successful EPD processes are explored. Button cells based on a carrying SDC electrolyte of 550 μm in thickness with BCSCuO layers (8–35 μm) on the anode, cathode, and anode/cathode side, and Pt electrodes are electrochemically tested. It was found that the effect of blocking the electronic current in the SDC substrate under OCV conditions was maximal for the cells with barrier layers deposited on the anode side. The technology developed in this study can be used to fabricate solid oxide fuel cells with doped CeO2 electrolyte membranes characterized by mixed ionic–electronic conductivity (MIEC) under reducing atmospheres.

New pseudopolymorphs of ivermectin (IVM), a potential anti-COVID-19 drug, were prepared. The crystal structure for three pseudopolymorphic crystalline forms of IVM has been determined using single-crystal X-ray crystallographic analysis. The molecular conformation of IVM in crystals has been compared with the conformation of isolated molecules modeled by DFT calculations. In a solvent with relatively small molecules (ethanol), IVM forms monoclinic crystal structure (space group I2), which contains two types of voids. When crystallized from solvents with larger molecules, like γ-valerolactone (GVL) and methyl tert-butyl ether (MTBE), IVM forms orthorhombic crystal structure (space group P212121). Calculations of the lattice energy indicate that interactions between IVM and solvents play a minor role; the main contribution to energy is made by the interactions between the molecules of IVM itself, which form a framework in the crystal structure. Interactions between IVM and molecules of solvents were evaluated using Hirshfeld surface analysis. Thermal analysis of the new pseudopolymorphs of IVM was performed by differential scanning calorimetry and thermogravimetric analysis.

Numerous human cancers, especially hypoxic solid tumors, express carbonic anhydrase IX (CAIX), a transmembrane protein with its catalytic domain located in the extracellular space. CAIX acidifies the tumor microenvironment, promotes metastases and invasiveness, and is therefore considered a promising anticancer target. We have designed a series of high affinity and high selectivity fluorescein-labeled compounds targeting CAIX to visualize and quantify CAIX expression in cancer cells. The competitive binding model enabled the determination of common CA inhibitors’ dissociation constants for CAIX expressed in exponentially growing cancer cells. All tested sulfonamide compounds bound the proliferating cells with similar affinity as to recombinantly purified CAIX. The probes are applicable for the design of selective drug-like compounds for CAIX and the competition strategy could be applied to other drug targets.

Cyclodextrin (CD) has been used to prepare biocompatible and nontoxic metal-organic frameworks (MOFs) suitable for biomedical applications as drug carriers. In this study, γ-CD/K-based MOF (γ-CD-MOF-1-α) was synthesized and its stability in various solvents was explored by single-crystal X-ray diffractometry (SCXRD) and powder X-ray diffractometry (PXRD). As a result of solvent-induced phase transformations, two novel crystalline phases of γ-CD-MOF-1 were discovered. The newly formed ε- and δ-phases crystallize in orthorhombic and tetragonal symmetry, respectively. In ε-phase, toluene was determined as a guest molecule by SCXRD. Interactions between γ-cyclodextrin and solvent molecules in ε-phase were evaluated using Hirshfeld surface analysis. The thermal stability of the new crystal forms of γ-CD-MOF-1 was analyzed by differential scanning calorimetry and thermogravimetric analysis.

This paper presents the study of electrophoretic deposition (EPD) of a proton-conducting electrolyte of BaCe0.89Gd0.1Cu0.01O3-δ (BCGCuO) on porous cathode substrates of LaNi0.6Fe0.4O3−δ (LNFO) and La1.7Ba0.3NiO4+δ (LBNO). EPD kinetics was studied in the process of deposition of both a LBNO sublayer on the porous LNFO substrate and a BCGCuO electrolyte layer. Addition of iodine was shown to significantly increase the deposited film weight and decrease the number of EPD cycles. During the deposition on the LNFO cathode, Ba preservation in the electrolyte layer after sintering at 1450 °C was achieved only with a film thickness greater than 20 μm. The presence of a thin LBNO sublayer (10 μm) did not have a pronounced effect on the preservation of Ba in the electrolyte layer. When using the bulk LBNO cathode substrate as a Ba source, Ba was retained in a nominal amount in the BCGCuO film with a thickness of 10 μm. The film obtained on the bulk LBNO substrate, being in composition close to the nominal composition of the BCGCuO electrolyte, possessed the highest electrical conductivity among the films deposited on the various cathode substrates. The technology developed is a base step in the adaptation of the EPD method for fabrication of cathode-supported Solid Oxide Fuel Cells (SOFCs) with dense barium-containing electrolyte films while maintaining their nominal composition and functional characteristics.

In this study, the technology of electrophoretic deposition (EPD) micrometer barrier layers based on a BaCe Sm Cu O (BCSCuO) protonic conductor on dense carrying Ce Sm O (SDC) solid-state electrolyte substrates is developed. Methods for creating conductive sublayers on non-conductive SDC substrates under EPD conditions, such as the synthesis of a conductive polypyrrole (PPy) layer and deposition of a layer of finely dispersed platinum from a suspension of its powder in isopropanol, are proposed. The kinetics of disaggregation, disperse composition, electrokinetic potential, and the effect of adding iodine to the BCSCuO suspension on these parameters as factors determining the preparation of stable suspensions and successful EPD processes are explored. Button cells based on a carrying SDC electrolyte of 550 μm in thickness with BCSCuO layers (8-35 μm) on the anode, cathode, and anode/cathode side, and Pt electrodes are electrochemically tested. It was found that the effect of blocking the electronic current in the SDC substrate under conditions was maximal for the cells with barrier layers deposited on the anode side. The technology developed in this study can be used to fabricate solid oxide fuel cells with doped CeO electrolyte membranes characterized by mixed ionic-electronic conductivity (MIEC) under reducing atmospheres.

Hemicucurbiturils are macrocycles formed by connecting ethyleneurea moieties with methylene bridges. This study presents the development of self-assembled chiral mono-biotinylated hemicucurbit[8]urils (mixHC[8]) in the solid state. The mixHC[8]s were synthesized in a single preparative step by a mechanochemically-assisted condensation reaction of D-biotin, (R,R)- or (S,S)-cyclohexa-1,2-diylurea and formaldehyde. Dynamic covalent library of over 100 identified oligomers was generated via ball milling under perchloric or hexafluorophosphoric acid catalysis. Rigorous analysis of intermediates, including formation kinetics of short oligomers, revealed key processes and chemical parameters influencing self-assembly. We found that self-organization of about 50,000 theoretically predicted oligomers can be directed to formation of 8-membered hemicucurbiturils in 75% yield, consisting of a 1:1 mixture of chimeric mixHC[8] and homomeric cyclohexanohemicucurbit[8]uril (cycHC[8], 38% and 37% yields, respectively), or predominantly homomeric cycHC[8] (up to a 72% yield). The developed procedure was used for synthesis of diastereomeric (−)- and (+)-mixHC[8] suitable for anion binding and derivatization. Immobilization of mixHC[8] on a surface of aminated silica produced a functional material capable of selective capture of anions, as demonstrated by efficient perchlorate removal from a spiked mineral matrix.

International cargo containerization system continues progressive development supporting increase of multimodal transport traffic. Containerized commodity transportation schemes are highly efficient for majority of transcontinental and long-distance deliveries optimizing costs, time and quality of transport operations basing on exact forecasting of container turnover. Following these headline routes, research article represents actual methodology of forecasting cargo volumes in accordance with Big Data stated in Transport and Economic Balance of the Russian Federation (TEB), as per spatial input-output predictions of freight traffic between regions of the country by rail, road, inland water and maritime transport by types of commodities. Expanding transportation network is linked to the core freight multimodal transport and logistics centers (TLC), connected with 12 transport hubs having strategic value for Russian economics. Represented research algorithms consider cargo base for 12 TLCs in backbone network subject to types of commodities, growth production and consumption, import and export balance in the strategic timelines of 2024 and 2035. Methodology of forecasting container traffic balance across the country is based on coefficients of container demand for each category of cargo as well as transport modes and transportation schemes. Container traffic forecast indicated by scenarios of TEB model reflect strategy of development and optimization for the freight flows in TLC network. These information models, due to their complex structure and rich semantics, are more likely to belong to the class of models based on knowledge, than on data, that requires further improvement of forecasting methods using intelligent processing of Big Knowledge-Based models.

We have studied the adsorption of the four isomers of butanol on silicalite and on H-ZSM-5 using an energy minimization procedure supplemented by a Monte Carlo/molecular dynamics algorithm to assist in the location of minima. The energetics and the geometries of adsorption of the butanol isomers in the pores of silicalite and H-ZSM-5 are reported. The effect of the relaxation of both the adsorbent framework and of the adsorbate molecule is investigated. Significant changes in the direction of the surface hydroxyl groups at certain crystallographic positions are induced by alcohol physisorption. For both silicalite and H-ZSM-5, similar energy values were obtained for each butanol isomer sorbed at a number of different crystallographic positions. We therefore predict that there are a range of physisorbed states for all butanols at ambient temperatures. The small variations in the adsorption energetics and sites between isomers may be explained in the terms of pore-confinement effects on the adsorption of molecules with dimensions similar to those of pentasil channels.