Static Exchange Research Articles

A Simple Preparation of Crosslinked, Highly Alkaline Diallyldimethylammonium Hydroxide Hydrogel Particles via Inverse Static Anion Exchange.

Highly alkaline hydrogels are gaining increasing attention in building materials research. Specifically, cationic alkaline hydrogels based on diallyldimethylammonium hydroxide (DADMAOH) as the monomer have been effectively used to seal water-bearing cracks or serve as coupling media for electrochemical chloride extraction. However, the residual halogen content and challenges in scaling up monomer production have hindered broader application. Attempts to use a commercially available cation-selective membrane for ion exchange achieved up to 90% chloride-to-hydroxide switch, but the approach proved ineffective due to significant monomer decomposition during the process. By contrast, neutral gels and gel particles can be readily prepared from diallyldimethylammonium chloride (DADMAC) in large quantities and with a wide range of compositions. It is demonstrated here that these neutral gel particles undergo inverse static anion exchange when suspended in NaOH solution, generating DADMAOH particles with residual halide contents of <0.3%, without the need for ion-selective or dialysis membranes. This corresponds to an up to 100-fold reduction in residual chloride content compared to particles produced directly from alkaline monomer solutions, thereby significantly enhancing the efficiency of hydroxide ion release. The swelling behaviour of the particles is primarily influenced by the initial monomer concentration, while conductivity remains largely unaffected, indicating that charge transport occurs mainly along the particle surface. Despite the pronounced increase in swelling with decreasing particle radii, the specific conductivity of 2.8 Ω-1 m-1 is still sufficient for their use as coupling media in concrete applications. In summary, the alkaline particles prepared via inverse static anion exchange meet all necessary requirements for building materials applications, offering a broader range of tuneable properties and greater ease of production compared to gels or particles derived from DADMAOH.

Electron scattering study on acetic acid and methyl formate

Abstract In this work we report the results of a theoretical calculation of the elastic, differential scattering, and excitation cross-sections on electron interactions with the C2H4O2 isomers (methyl formate and acetic acid) using the ab initio R-matrix method in the energy range of 0.1-20 eV. The computations were performed using static exchange (SE), static exchange plus polarization (SEP) and Close-Coupling (CC) models with electronic structure calculation for these molecules performed using GAMESS. In the electron scattering cross section we have identified π* type resonance in both the isomers. Ionization cross-sections for both the molecules from ionization threshold to 500 eV using BEB method are also presented here. We endeavoured to explore the isomeric effect on various cross sections among these two isomers and included the third isomer, namely glycolaldehyde, as reported in our previous publication.&amp;#xD;

GW with hybrid functionals for large molecular systems

A low-cost approach for stochastically sampling static exchange during time-dependent Hartree–Fock-type propagation is presented. This enables the use of an excellent hybrid density functional theory (DFT) starting point for stochastic GW quasiparticle energy calculations. Generalized Kohn–Sham molecular orbitals and energies, rather than those of a local-DFT calculation, are used for building the Green function and effective Coulomb interaction. The use of an optimally tuned hybrid diminishes the starting point dependency in one-shot stochastic GW, effectively avoiding the need for self-consistent GW iterations.

Cationite synthesis using anthracene extracted from pyrolysis resin by-products: A sustainable approach for production of efficient metal adsorbent

Keeping sustainable waste management and sustainable economy in view, this study investigated the synthesis of a novel polymethyleneanthracene sulfoacid cationite, derived from anthracene extracted with high efficiency (97 % purity) from pyrolysis resin byproducts (a Ustyurt gas-chemical complex). The successful sulfonation of anthracene yielded a substantial amount of the desired product (22.96 g), with a notable reaction efficiency of 82 %. Infrared spectroscopy confirmed the structure of anthracene and its sulfonated derivative, revealing characteristic absorption bands consistent with those of aromatic compounds. Thermogravimetric analysis revealed the thermal stability of the material at temperatures up to 600 °C. The elemental composition, ascertained through EDS, quantified the elements as carbon (65.43 ± 0.05 %), oxygen (22.44 ± 0.05 %), sodium (4.13 ± 0.01 %), and sulfur (8.00 ± 0.01 %). SEM images revealed a highly porous material structure, which is advantageous for ion exchange applications, particularly metal adsorption. Compared to commercial KU-2–8 cationite, the synthesized material had a lower mass density (650–720 g/dm³), a higher humidity content (62.5 %), and a larger comparative size (4.8 cm³/g). The general static exchange capacitance was 475–490 mg-eqv/g, which is slightly lower than the commercial standard of 500–520 mg-eqv/g. These findings indicate that the synthesized cationite has promising potential for ion exchange applications because of its competitive physical and chemical properties.

Isomeric effects on the electron impact scattering for selected five membered heterocyclic ring molecules

We present electron scattering cross-sectional data for selected isomers of the five-membered ring molecules, specifically oxazole and isoxazole, thiazole and isothiazole, and imidazole and pyrazole. The ab-initio R-matrix method, incorporating static exchange polarization approximations, is employed for this calculation from energy range 0.1 eV to 20 eV. Three shape resonances are identified and characterized in each system, consisting of two π* and one σ* shape resonances. Notably, thiazole and isothiazole exhibit additional σ* resonance which is which is at a lower energy than other σ* resonance. The calculated resonance positions align well with available experimental as well as theoretical data. We also performed electronic structure calculations to aid in characterization of resonances. Comparison of the scattering cross-sectional data with their respective isomers reveal marginal differences in the magnitude of the elastic cross section particularly below 1 eV. This discrepancy may be attributed to variations in the long-range electronic dipole contribution to the electron-molecule interaction process. Further, to understand dependency of dipole moment on elastic cross section, we performed a fitting procedure for the elastic cross sections at 0.1 eV with square of the dipole moment of all the five membered ring molecules studied here. The fitting formula so obtained was used to estimate the cross section for other three five membered ring molecules: Furan, Thiophene and Pyrrole. Additionally, total ionization cross sections are computed using the binary-encounter-Bethe (BEB) model, demonstrating nearly identical results when compared with their isomers. Our findings offer insights into the influence of structural changes on the electron scattering data, providing guidance for other theoretical investigations.

Purification of process solutions from mercury by sorption

At JSC «Uralelectromed», selenium-containing raw materials and industrial products are processed, resulting in solutions containing a mixture of mercury with concentrations as follows (g/dm3): 157–210 Se; 0.004–0.02 Hg; 0.15–0.20 Te; 2–3 As; 0.15–0.20 Sb; and 45–50 S. To produce branded selenium, the mercury concentration in the solution must be kept below 0.001 g/dm3. Various methods, such ashydrometallurgical and electrochemical processes, are known for mercury purification from solutions. JSC «Uralelectromed» has selected sorption technology for mercury removal using the weak-base macroporous anionite Lewatit MP-68 (Germany), which allows for control over the degree of solution purification. In pursuit of import substitution for the Western European sorbent Lewatit MP-68, we investigated several pre-selected industrial sorbents for extracting mercury anionic complexes produced in Russia (AM-2B, AN-31, AV 17-8, VP-3Ap), China (Seplite MA 940 and LSC 710), and India (Tulsion CH-95 and CH-97). Initially, in static mode, we determined the distribution coefficient (Cd), the degree of element extraction (ε), the static exchange capacity of the resins (SEC, g/dm3), and the mercury/selenium separation coefficient (DHg/Se) which led to the selection of the best samples: AV 17-8, Seplite MA 940, AM-2B, and CH-97, with SEC values of 0.95–0.97 g/dm3 (SEC = 0.98 g/dm3 of resin Lewatit MP-68). Subsequently, in dynamic mode, we ranked the ionites by decreasing dynamic exchange capacity (DEC / TDEC): AV 17-8 ≥ Lewatit MP-68 &gt; AM-2B &gt; Seplite MA 940 &gt; Tulsion CH-97. Resins AV 17-8, Seplite MA 940, and AM-2B demonstrated similar dynamic sorption characteristics; under comparable conditions, mercury breakthrough occurred after processing at least 950 specific volumes of the initial solution. In contrast, with Lewatit MP-68 ionite, mercury breakthrough occurred after no more than 750 specific volumes, indicating the need to increase the number of sorption steps in the solution purification cascade. Considering the totality of ion-exchange properties, for further industrial testing, it is recommended to use the domestically produced resin AV 17-8 instead of the foreign sorbent Lewatit MP-68 in the sorption purification process of selenic acid to remove mercury, thereby ensuring the production of branded selenium.

Sorption Of Rare Metal Ions by Ionite Based on Diglycidyl Thiourea and Various Amines

The article studies the process of sorption of molybdenum and vanadium ions on anion exchangers obtained on the basis of thiourea, epichlorohydrin and various amines. Various amines (urea, guanidine, melamine, polyethylene polyamine, ethylenediamine, etc.) are used as substances containing ionic groups. The regularities of ion exchange and the main properties of the tested anionites are given, the influence of the pH of the medium and interfering ions in the process of sorption of molybdenum and vanadium ions are studied. For vanadium, the use of empirical partition relations and of an extended Freundlich equation were tested, with promising results. The objective of this paper is to investigate the use of the pH dependent Freundlich model of Gustafsson et al., for describing vanadate(V) sorption to 26 mineral soils (all having less than 12% organic C), and to discuss the possible use of the model for risk assessments. The kinetic curves of the sorption process, the values of the diffusion coefficients for the initial periods of molybdenum sorption are given. In particular, the distribution coefficient of the radiotracers of 99Mo and 131I as homologs of Sg and Ts using the surface modification of chabazite was investigated as liquid-solid system in the present study. The kinetics of molybdenum sorption was carried out under static conditions from an ammonium molybdate solution with a concentration of 1 g/L for molybdenum ions and at pH 4.5–5. Under the same conditions, molybdenum ions are sorbed much faster by the DGT + M anion exchanger in comparison with AN-2F anion exchangers, in which the diffusion coefficient is much lower. The static exchange capacity (SEC) was determined in industrial solutions in the presence of mineral acids (hydrochloric, sulfuric and nitric), usually contained in them. The obtained kinetic equilibrium parameters of the tested anion exchangers were compared with those of industrial polycondensation anion exchangers, such as AN-2F and AN-1.

Forage Grass in Static Gas Exchange Chambers Deployed In Southern Amazon Influences Field Measurement of Soil N2O Emissions

Static chambers are used to estimate the exchange of greenhouse gases between the soil and the atmosphere, but the presence of plants inside such chambers can alter gas fluxes. This study aimed to determine the influence of forage grass on N2O fluxes emanating from an oxisol in the southern Amazon region of Brazil. A randomized experiment comprising two treatments, namely static gas exchange Chambers with Grass (CWG) and Chambers with No Grass (CNG) with six replicates of each was performed to determine N2O fluxes over a period of one year. Soil N2O fluxes in the CWG were higher (19.08 µg N2O-N m-2 h-1) than those in the CNG (9.05 µg N2O-N m-2 h-1), most especially during the wet season. Cumulative N2O emissions were 1.60 and 0.72 kg N2O-N ha-1 for the CWG and CNG, respectively. The higher N2O estimates in the CWG may be attributed to the plant transpiration stream and/or to changes in soil attributes induced by the plants. Measurement of N2O emissions from a grass-covered oxisol inside gas exchange chambers may overestimate soil N2O flux in the tropical humid climate of the Southern Amazon.

Low energy electron induced chemistry for e-bromine molecule scattering

The present study focuses on electron collision with bromine molecule, employing ab-initio scattering calculations. Using the R-matrix method, we calculated elastic and inelastic cross-sections using two different scattering models: static exchange with polarization and close-coupling. Our findings reveal total three low energy resonances for e-Br2 scattering which are primarily formed through transient negative ions. This observation is supported by dissociative electron attachment cross-section analysis, potential energy curves, and molecular orbital diagrams. Out of these three, first is at zero-energy, the electron attachment is recognized as shape-resonance and further two π* resonances as core-excited resonances. Present computation becomes more important as many cross-sections are reported as bench mark results in absence of any reported data. For instance: elastic, differential, momentum transfer, excitation and total cross-section. Comparing our results with sparse existing literature, we find good agreement.

INFLUENCE OF CHEMICAL MODIFICATION ON THE COMPOSITION AND PROPERTIES OF ORGANOMINERAL COMPOSITE MATERIALS

The structure characteristic and polyfunctionality of humic substances makes it possible to obtain new products by chemical modification. The aim of this work is to study the regularities of sodium humate modification processes with phosphogypsum and phosphogypsum with polyacrylamide (PAA) mixture, to establish the composition and properties of obtained organomineral composite materials. Methods. Chemical analysis, infrared spectroscopy, differential thermal analysis and scanning electron microscopy. Results and discussion. The possibility of obtaining new types of products by modifying sodium humate with phosphogypsum and its mixture with PAA is shown. The dependence of the composition and properties of obtained organomineral composite materials on the modifier nature has been revealed. The chemical modification has been shown to increase the content of COOH groups to 0.24 mg-eq/g, phenolic OH groups to 1.83 mg-eq/g, total pores to 0.44 cm3/g, static exchange capacity to 27.25 mg-eq/g, P2O5 to 1.34%, nitrogen up to 1.71% and the humic acid yield - up to 42.83%. The reaction between sodium humate and phosphogypsum proceeds leads to an increase in the content of total, digestible and water-soluble forms of P2O5. Conclusion. It has been established that the use of phosphogypsum for humic substances modification contributes to the phosphorus production waste processing. Organo-mineral materials obtained by modifying sodium humate acquire growth-stimulating, fertilizing, reclamation, water-retaining, and sorption properties. The complexity and multi-component composition of synthesized compositions is determined by DTA, IR, SEM methods. It has been shown that when sodium humate is modified with phosphogypsum, ion exchange reactions and complex formation occur.

Cryogenic spectroscopic imaging scanning tunnelling microscope in a water-cooled magnet down to 1.7 K

Spectroscopic-imaging scanning tunnelling microscope (SI-STM) in a water-cooled magnet (WM) at low temperature has long been desirable in the condensed matter physics area since it is crucial for addressing various scientific problems, such as the behaviour of Cooper electrons crossing Hc2 in a high-temperature superconductor. Here we report on the construction and performance of the first atomically resolved cryogenic SI-STM in a WM. It operates at low temperatures of down to 1.7 K and in magnetic fields of up to 22 T (the WM's upper safety limit). The WM-SI-STM unit features a high-stiffness sapphire-based frame with the lowest eigenfrequency being 16 kHz. A slender piezoelectric scan tube (PST) is coaxially embedded in and glued to the frame. A well-polished zirconia shaft is spring-clamped onto the gold-coated inner wall of the PST to serve both the stepper and the scanner. The microscope unit as a whole is elastically suspended in a tubular sample space inside a 1K-cryostat by a two-stage internal passive vibrational reduction system, achieving a base temperature below 2 K in a static exchange gas. We demonstrate the SI-STM by imaging TaS2 at 50 K and FeSe at 1.7 K. Detecting the well-defined superconducting gap of FeSe, an iron-based superconductor, at variable magnetic fields demonstrates the device's spectroscopic imaging capability. The maximum noise intensity at the typical frequency is 3 pA per square root Hz at 22 T, which is only slightly worse than at 0 T, indicating the insensitivity of the STM to harsh conditions. In addition, our work shows the potential of SI-STMs for use in a WM and hybrid magnet with a 50 mm-bore size where high fields can be generated.

SORPTION PROPERTIES OF OXIDIZED AND NON-OXIDIZED ACTIVATED CARBON FOR COPPER(II) IONS

The problem of obtaining effective sorption materials is relevant in connection with the growing volumes of industrial wastewater and the development of individual technologies for their purification, including sorption methods. Activated carbon has established itself as a unique sorbent with a high sorption capacity for compounds of various nature. Modification of its surface, its oxidation leads to an increase in adsorption activity. The aim of this work is to compare the sorption properties of oxidized and non-oxidized activated carbon with respect to copper(II) ions. The concentration of Cu(II) ions in the solution was determined by atomic absorption analysis on an MGA-915 spectrometer. The degree of coal oxidation was characterized by the value of the static exchange capacity. Studies on the model synthetic nitrogen-containing carbon SKN showed the presence of different amounts of oxygen-containing surface functional groups: weakly acidic (lactonic) ‒COO‒; strongly acidic (carboxylic) ‒COOH; phenolic ‒OH. It is shown that without access to oxygen, the mechanisms of interaction of activated carbon of different oxidation states with Cu(II) ions are different: when weakly oxidized carbon is used, reductive sorption occurs, and if highly oxidized carbon serves as a sorbent, ion exchange occurs. It was found that for SKN coal with a low oxygen content, the boundary sorption of Cu(II) ions in a deaerated medium is about 40 mg/g; in the presence of oxygen, it decreases to 6 mg/g. An increase in the proportion of carboxyl and phenolic groups leads to an increase in the sorption of Cu(II) ions. Reductive sorption of copper(II) from aerated solutions is thermodynamically prohibited. It is recommended to use additional oxidation of coal to increase the content of PFG and the sorption capacity of the sorbent. For the extraction of copper(II) from aqueous technological solutions, carbon materials with a sufficient amount of oxygen-containing functional groups of various nature are most effective.

Theoretical Investigation of Dissociative Electron Attachment of Acrylonitrile

Dissociative electron attachment (DEA) of acrylonitrile (C2H3CN) is investigated theoretically for two dominant anions CN- and C3N- for the electron impact energy range of 0-20 eV. The present low-energy DEA calculations are performed using the UK molecular R-matrix code using Quantemol-N. We have performed static exchange polarization (SEP) calculations by employing a cc-pVTZ basis set. Furthermore, present DEA cross-sections along with the appearance potential find good agreement with the three measurements reported many decades ago by Sugiura et al. [J. Mass Spectrom. Soc. Jpn. 1966, 14(4), 187-200], Tsuda et al. [Bull. Chem. Soc. Jpn. 1973, 46 (8), 2273-2277] and Heni and Illenberger [Int. J. Mass Spectrom. Ion Process. 1986, 73 (1-2), 127-144]. The molecule acrylonitrile and the anions are important for understanding interstellar chemistry, and it is the maiden theoretical attempt to compute a DEA cross-section for this molecule.

Studies of Niobium Sorption from Chloride Solutions with the Use of Anion-Exchange Resins

This paper presents the results of studies for niobium sorption from chloride solutions with the use of anion-exchange organic sorbents: Amberlite IRA-67, Purolite A-100, AB-17-8, and AN-2FN. Niobium sorption was performed from model niobium-containing solutions. Data on comparative sorption characteristics of the studied sorbents were obtained, and the static exchange capacity of the sorbents, values of distribution coefficients, and extraction degree during the niobium sorption from chloride solutions were calculated. The Purolite A-100 anion-exchange resin exhibited the highest affinity for niobium ions under the conditions studied. Its distribution coefficient was 184 mL/g; the niobium extraction degree was 41.5%. To study the equilibrium sorption of niobium from solution on the Purolite A-100 anionite, three well-known models of isotherms were applied: Langmuir, Freundlich, and Dubinin–Radushkevich. The data obtained confirm the good agreement of the Langmuir model with the results of experiments and indicate that the process takes place in a monomolecular layer on the adsorbent having homogeneous adsorption centers. The optimum conditions of niobium sorption by the Purolite A-100 anion-exchange resin were determined as follows: hydrochloric acid concentration—5–10 wt.%, process temperature—35–40 °C, and duration—40–50 min. The calculated activation energy values for niobium sorption from hydrochloric acid solution in the temperature range of 20–50 °C were 25.32 kJ/mol, which corresponds to the intermediate region corresponding to the transition from the diffusion to the kinetic mode.

The effect of clay minerals on in-situ leaching of uranium

In recent years, with the development of techniques and methods for in-situ leaching (ISL), additional uranium extraction from previously worked-out blocks is becoming not only relevant, but also quite achievable. In this case, the extraction of residual uranium reserves from previously worked-out blocks does not require additional costs for the necessary infrastructure. One of the most important factors in the formation of residual uranium reserves in worked-out blocks is the presence of clay minerals in the ore horizon. In this regard, we conducted a number of studies on the adverse and positive effects of clay minerals on ISL process. Water permeability and relatively good filtration (not less than 0.5–1 m/day) of ores and rocks of a productive horizon (aquifer) is the most important hydrogeological factors affecting the performance of uranium ISL. The second most important hydrogeological factor is the lack of fluid communication between the productive aquifer and nonproductive aquifers, i.e., the obligatory presence of aquicludes. The role of clays in these hydrogeological factors is twofold. On the one hand, the presence of clays negatively affects both the solutions filtration rate and uranium extraction. On the other hand, the presence of clay minerals (forming an aquiclude) enhances the effect of ISL. The study findings allowed the role of clay minerals in uranium ISL to be assessed. The diffusion coefficients of nitrate ions in the clays were determined, and the protective effect of aquicludes was calculated. The effect of the clay content in the ore sand horizon on the solutions filtration coefficients was also established. The static uranium exchange capacity of clays was determined by studying the process of uranium sorption by clay samples from sulfate and bicarbonate solutions. The studies established the diffusion coefficients of nitrate ions in montmorillonite and kaolinite clays, which amounted to 3.34 10−6 and 2.14 · 10−6 cm2/s. Taking into account the calculated values of diffusion coefficients, the protective time of the clayey aquiclude for nitrate ions was 43 years. At 20 % clay minerals content, the solution filtration coefficient decreases to values where ISL conditions become unfavorable. It was found experimentally that the sorption of uranium by clay minerals depends on both the nature of the clays and the composition of the solution. Uranium sorption from sulfate solutions proceeds noticeably better than that from bicarbonate solutions. The highest values of the static uranium exchange capacity were obtained for bentonite (104 mg/g).

General Equilibrium in a Heterogeneous-Agent Incomplete-Market Economy with Many Consumption Goods and a Risk-Free Bond

General equilibrium models have been extensively studied in economics, with seminal works by Arrow, Debreu, McKenzie, Gale, and Nikaido providing a proof for the existence of general equilibrium in a pure exchange economy. However, while the recently popular dynamic incomplete-markets models have attracted attention, the existence results for these models have remained limited. In “General equilibrium in a heterogeneous-agent incomplete-market economy with many consumption goods and a risk-free bond,” Light extends some general equilibrium results to a dynamic incomplete-market economy with many consumption goods and a risk-free bond. Under mild conditions, using a well-known excess demand approach, the article establishes the existence of general equilibrium, showing that the methods used to prove existence in the static pure exchange economy can be used in the much more complicated dynamic incomplete-market setting. The article also establishes uniqueness and comparative statics results for the special case where the agents’ preferences can be represented by a constant elasticity of substitution utility function with an elasticity of substitution greater than or equal to one.

Ab Initio Static Exchange-Correlation Kernel across Jacob's Ladder without Functional Derivatives.

The electronic exchange─correlation (XC) kernel constitutes a fundamental input for the estimation of a gamut of properties such as the dielectric characteristics, the thermal and electrical conductivity, or the response to an external perturbation. In this work, we present a formally exact methodology for the computation of the system specific static XC kernel exclusively within the framework of density functional theory (DFT) and without employing functional derivatives─no external input apart from the usual XC-functional is required. We compare our new results with exact quantum Monte Carlo (QMC) data for the archetypical uniform electron gas model under both ambient and warm dense matter conditions. This gives us unprecedented insights into the performance of different XC functionals, and it has important implications for the development of new functionals that are designed for the application at extreme temperatures. In addition, we obtain new DFT results for the XC kernel of warm dense hydrogen as it occurs in fusion applications and astrophysical objects. The observed excellent agreement to the QMC reference data demonstrates that presented framework is capable to capture nontrivial effects such as XC-induced isotropy breaking in the density response of hydrogen at large wave numbers.

Elastic and inelastic low-energy electron scattering from pyridine.

A comprehensive investigation of elastic and inelastic electron scattering from molecular pyridine is reported using the ab initio R-matrix method with the static exchange plus polarization and close-coupling approximations for incident energies up to 10eV. The two well-known low-lying 1 2B1 and 1 2A2 shape resonances as well as a 2 2B1 mixed-character resonance compare well with the theoretical and experimental results. We also detect five core-excited resonances (1 2A1, 1 2B2, 3 2B1, 2 2A2, and 4 2B1), which lie above the first electronic excitation threshold. The total elastic cross sections and momentum transfer cross sections agree reasonably with previous reference data. Comparisons of the differential elastic cross sections of pyridine with those measured for benzene, pyrazine, and pyrimidine show remarkable agreement at scattering angles above 40° but behave differently for forward scattering below 40° below 6eV, due to the dominant effect of the permanent dipole moment on the differential cross section in the low energy region with narrow scattering angles. Inelastic electronic excitation cross sections are presented, showing the influence of core-excited resonances below the ionization threshold for the first time.

Investigation of the sorption method of processing molybdenum-containing raw materials to extract rare metals

The article investigates the sorption method of concentrating rare metals on various sorbents (brands “Purolight”: A-100, A-170, A-172 and BO-020) and determines the optimal conditions for their extraction. It is shown that the extraction of molybdenum on the sorbent “Purolight A-100” was 98%. The proposed sorption mechanism consists in the formation of molybdenum complexes with functional phosphor basics and sulfate groups of sorbents. Sorption of rhenium on the Purolite A-170 sorbent was 93%. Sorption of rhenium on the sorbent BO-020 is described by the Langmuir equation with a maximum static exchange capacity of 94%. Based on the sorption and desorption kinetics of molybdenum and rhenium on various ion-exchange sorbents, it was shown that the sorption of molybdenum and rhenium proceeds most efficiently on low-basic anion exchangers A-100 Mo and A-170, respectively, and after double recleaning of the “rough” rhenium concentrate, ammonium rhenium of qualification was obtained AR-0.

How does electron exchange correlation influence reactivity of metallo-β-lactamase L1 against cephalosporin antibiotics

Cephalosporin hydrolysis by the metallo-β-lactamase L1 is a reaction where electron delocalization in the substrate-protein complex affects the reaction rate: the more cephalosporin lone pairs are localized on the N atom, the higher hydrolysis rates are. We show that high Fermi holevariability is responsible for the stipulation of the electron lone pairs’ localization.One-electron potentials reveal that higher lone pairs’ localization is expressed in the dominance of the static exchange correlation (reflected in theaverage Fermi hole depth) in theN atomvicinity. However, this dominance was found to be defined by the height of the kinetic exchange potential barriers (expressing the Fermi holevariability and the response of the exchange correlation hidden in the kinetic potential to electron density variations), rather than by the features of the static exchange correlation itself. The need to account both static and kinetic exchange correlations for the reliable description of the electron delocalization explains inapplicability of the simple geometric criteria for the chemical bonding study in the considered systems.