University of Chemistry and Technology, Prague

The Ionized Jet Deposition method (IJD) is a relatively new and rapidly evolving physical vapour deposition technique. IJD has significant potential for cost-effective scale-up fabrication of thin films. Furthermore, IJD's flexibility allows the preparation of thin films from a wide range of materials, due to the possibility of adjusting many depositions parameters. The substrate temperature is crucial as it fundamentally affects the deposition of Y <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">1</sub> Ba <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> Cu <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</sub> O <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">7-x</sub> (YBCO or Y-123). Desired Y-123 phase formation depends primarily on the substrate temperature and target stoichiometry. This work was focused on substrate temperature optimization during the deposition in the range from 700 to 830 °C. Thin films were prepared using Y-123 targets and a constant accelerating voltage of 14 kV. The phase composition of the samples was analysed by the XRD using the grazing incident geometry. The homogeneity and surface morphology were studied by SEM method confirming a surface morphology with “droplets” typical for the HTS thin films prepared by IJD.

Recently, the number of structural modifications of synthetic cathinones has been growing making them the second largest group of new psychoactive substances in Europe. Although they are abused because of their various psychoactive effects, some compounds from this group also serve as pharmaceuticals. Since synthetic cathinones are chiral molecules with one chiral center, their biological, toxicological, and pharmacological properties may significantly differ according to their absolute configuration and enantiomeric excess. In this study, we have synthesized two substances bearing a pharmacologically interesting trifluoromethyl group and developed a chiral liquid chromatography method using a polysaccharide chiral stationary phase to separate the corresponding enantiomers of both these drugs. Subsequently, we utilized molecular spectroscopic methods including chiroptical (electronic circular dichroism and vibrational circular dichroism) and non-polarizable (infrared and ultraviolet absorption) spectroscopies. In combination with density functional theory calculations, we have obtained stable conformers of selected enantiomers in solution and their relative abundances, which we used to simulate their spectra. The experimental and calculated data have been used to elucidate the 3D structure of the enantiomerically pure compounds and assign the absolute configuration of all prepared compounds.

Limited Li resources, high cost, and safety risks of using organic electrolytes have stimulated a strong motivation to develop non-Li aqueous batteries. Aqueous Zn-ion storage (ZIS) devices offer low-cost and high-safety solutions. However, their practical applications are at the moment restricted by their short cycle life arising mainly from irreversible electrochemical side reactions and processes at the interfaces. This review sums up the capability of using 2D MXenes to increase the reversibility at the interface, assist the charge transfer process, and thereby improve the performance of ZIS. First, they discuss the ZIS mechanism and irreversibility of typical electrode materials in mild aqueous electrolytes. Then, applications of MXenes in different ZIS components are highlighted, including as electrodes for Zn2+ intercalation, protective layers of Zn anode, hosts for Zn deposition, substrates, and separators. Finally, perspectives are put forward on further optimizing MXenes to improve the ZIS performance.

The discovery of novel molecules with desirable properties is a classic challenge in medicinal chemistry. With the recent advancements of machine learning, there has been a surge of de novo drug design tools. However, few resources exist that are both user-friendly as well as easily customisable. In this application note, we present the new versatile open-source software package DrugEx for multi-objective reinforcement learning. This package contains the consolidated and redesigned scripts from the prior DrugEx papers including multiple generator architectures and a variety of scoring tools and multi-objective optimisation methods. It has a flexible application programming interface and can readily be used via the command line interface or the graphical user interface GenUI. The DrugEx package is publicly available at https://github.com/CDDLeiden/DrugEx

The high-temperature mechanical behavior (elastic properties, fracture strength, and degree of irreversible deformation) of partially sintered alumina and zirconia ceramics with different porosities and degrees of sintering was evaluated by (static) three-point bending tests at 1100 °C, from which load–deflection curves were obtained. Furthermore, the elastic modulus obtained from these curves was compared to Young’s modulus as measured via the impulse excitation technique. Bar-shaped specimens were prepared by uniaxial pressing and sintering at 1100, 1200, 1300 and 1400 °C for 2 h, and subsequently characterized via bulk density measurements, total porosity calculations and electron scanning microscopy analysis. The effects caused by progressive sintering and the occurrence of irreversible deformation due to the weak bonds (small sinter necks) between particles affected the values of the static elastic modulus, which resulted in values quite lower than those obtained by the impulse excitation technique. A very good correlation described with a power-law relationship was obtained between both type of modulus, dynamic and static one, in the whole range of sintering temperatures for the two evaluated porous ceramics. In particular, the very fine (nanocrystalline) grain size and the tendency to agglomerate of the zirconia powder facilitated the irreversible deformation by grain boundary sliding.

Here, we demonstrate a method to estimate the uncertainty (confidence intervals and standard errors) of free energy differences calculated by molecular simulations. The widths of confidence intervals and standard errors can be calculated solely from temperature and the number of transitions between states. Uncertainty (95% confidence interval) lower than ±1 kcal/mol can be achieved by a simulation with four forward and four reverse transitions. For a two-state Markovian system, the confidence interval is exact, regardless the number of transitions.

Correlated quantum phenomena in one-dimensional (1D) systems that exhibit competing electronic and magnetic order are of strong interest for the study of fundamental interactions and excitations, such as Tomonaga-Luttinger liquids and topological orders and defects with properties completely different from the quasiparticles expected in their higher-dimensional counterparts. However, clean 1D electronic systems are difficult to realize experimentally, particularly for magnetically ordered systems. Here, we show that the van der Waals layered magnetic semiconductor CrSBr behaves like a quasi-1D material embedded in a magnetically ordered environment. The strong 1D electronic character originates from the Cr-S chains and the combination of weak interlayer hybridization and anisotropy in effective mass and dielectric screening, with an effective electron mass ratio of mXe/mYe ∼ 50. This extreme anisotropy experimentally manifests in strong electron-phonon and exciton-phonon interactions, a Peierls-like structural instability, and a Fano resonance from a van Hove singularity of similar strength to that of metallic carbon nanotubes. Moreover, because of the reduced dimensionality and interlayer coupling, CrSBr hosts spectrally narrow (1 meV) excitons of high binding energy and oscillator strength that inherit the 1D character. Overall, CrSBr is best understood as a stack of weakly hybridized monolayers and appears to be an experimentally attractive candidate for the study of exotic exciton and 1D-correlated many-body physics in the presence of magnetic order.

The discovery of novel molecules with desirable properties is a classic challenge in medicinal chemistry. With the recent advancements of machine learning, there has been a surge of de novo drug design tools. However, few resources exist that are both user-friendly as well as easily customisable. In this application note, we present the new versatile open-source software package DrugEx for multi-objective reinforcement learning. This package contains the consolidated and redesigned scripts from the prior DrugEx papers including multiple generator architectures and a variety of scoring tools and multi-objective optimisation methods. It has a flexible application programming interface and can readily be used via the command line interface or the graphical user interface GenUI. The DrugEx package is publicly available at https://github.com/CDDLeiden/DrugEx

Nucleotide conformational flexibility affects their biological functions. Although the spectroscopy of Raman optical activity (ROA) is well suited to structural analyses in aqueous solutions, the link between the spectral shape and the nucleotide geometry is not fully understood. We recorded the Raman and ROA spectra of model nucleotides (rAMP, rGMP, rCMP, and dTMP) and interpreted them on the basis of molecular dynamics (MD) combined with density functional theory (DFT). The relation between the sugar puckering, base conformation and spectral intensities is discussed. Hydrogen bonds between the sugar's C3' hydroxyl and the phosphate groups were found to be important for the sugar puckering. The simulated spectra correlated well with the experimental data and provided an understanding of the dependence of the spectral shapes on conformational dynamics. Most of the strongest spectral bands could be assigned to vibrational molecular motions. Decomposition of the experimental spectra into calculated subspectra based on arbitrary maps of free energies provided experimental conformer populations, which could be used to verify and improve the MD predictions. The analyses indicate some flaws of common MD force fields, such as being unable to describe the fine conformer distribution. Also the accuracy of conformer populations obtained from the spectroscopic data depends on the simulations, improvement of which is desirable for gaining a more detailed insight in the future. Improvement of the spectroscopic and computational methodology for nucleotides also provides opportunities for its application to larger nucleic acids.

Bi4Ti3O12 (BTO) is a typical example of single-phase piezoelectric materials and has potential applications in electromechanical devices. At room temperature, these Aurivillius phase materials reveal the piezoelectric coefficient (d33) as 20 pm/V. The layered type BTO exhibits a monoclinic structure at room temperature. Beyond the room temperature, it discloses orthorhombic and tetragonal nature. In this review, recent developments on piezoelectric measurements of BTO doped with other elements have been summarized. It is found that rare-earth-based, lead-free BTO compositions show enhanced piezoelectric behaviour than pure BTO systems. Special attention is put on the fabrication and crystal structure of BTO ceramics and the effect of doping on the piezoelectric properties. This topic is of current interest to ceramic researchers worldwide, as proved by the enormous number of research reports. It has encouraged me to develop a critical overview of this subject. This article will navigate to the young researchers to advance the piezoelectric properties of the non-lead based BTO Aurivillius phase compounds to accomplish materials at par with the lead-based toxic materials.

The low pH and high salinity of acid mine drainage (AMD) fundamentally complicates the sorption processes. We explored the selective removal of Cu, Ni and Co ions present in AMD from the excess of ferrous ions of using a chelating resins Lewatit® MonoPlus TP 220 and Lewatit® TP 208. Also, the recovery of metal copper from desorption solution using electrolysis was investigated. The results showed that the most effective sorption of metal ions was achieved with chelating sorbent Lewatit® TP 220. The dynamic capacity of the sorbent under the given conditions (pH= 2.5 ± 0.03, presence of Fe(II/III), Zn(II), Mn(II)) decreased in the following order: Cu(II) (43.3 ± 1.4 g/L) > Ni(II) (22.1 ± 2.1 g/L) > Co(II) (3.6 ± 0.4 g/L). Chelating resin Lewatit® TP 208 under the same conditions showed lower efficiency: Cu(II) (30.6 ± 1.3 g/L) > Ni(II) (9.1 ± 0.17 g/L) > Co(II) (1.3 ± 0.08 g/L). The weak base anion exchanger Purolite® A 832 was successfully used to take up Cu(II) from ammonia solution and easily regenerated with sulfuric acid. The sorption capacity for Cu(II) was calculated to be 19.2 ± 0.5 g/L. Electrolysis experiments were performed with a fluidized bed electrolysis reactor where metallic copper was regenerated from desorption solutions and purified sulfuric acid solutions were obtained.

Microrobots are at the forefront of research for biomedical and environmental applications. Whereas a single microrobot exhibits quite low performance in the large-scale environment, swarms of microrobots are representing a powerful tool in biomedical and environmental applications. Here, we fabricated phoretic Sb2S3-based microrobots that exhibited swarming behavior under light illumination without any addition of chemical fuel. The microrobots were prepared in an environmentally friendly way by reacting the precursors with bio-originated templates in aqueous solution in a microwave reactor. The crystalline Sb2S3 material provided the microrobots with interesting optical and semiconductive properties. Because of the formation of reactive oxygen species (ROS) upon light illumination, the microrobots possessed photocatalytic properties. To demonstrate the photocatalytic abilities, industrially used dyes, quinoline yellow and tartrazine were degraded using microrobots in the "on-the-fly" mode. Overall, this proof-of-concept work showed that Sb2S3 photoactive material is suitable for designing swarming microrobots for environmental remediation applications.

Mycotoxin contamination of cereals is a global problem. Different decontamination technologies are in use today, from simple non-destructive ones such as sorting and sieving, to more sophisticated physical methods exploiting irradiation, ultrasound, cold plasma or a pulsed electric field (PEF). The current study focuses on characterizing the effect of PEF on mycotoxins present on malting barley. The degradation potential, as well as changed extractability into the electrolyte (water) after PEF treatment was assessed for 16 common and emerging Fusarium and Alternaria mycotoxins, using ultra-high performance liquid chromatography coupled with high-resolution tandem mass spectrometry. The presence of degradation/transformation products was screened for in the samples after in silico prediction. The overall PEF-induced reduction in trichothecenes, zearalenone, enniatins, beauvericin, and tentoxin, calculated based on the dry matter of barley, was up to 31, 48, 84, 36 and 46%, respectively. For the majority of mycotoxins, decreases were also observed in water, whereas for type A trichothecenes, zearalenone, enniatins, and beauvericin, increases up to 130, 123, 629 and 192% occurred, probably associated with facilitated extraction from the matrix (100% = mycotoxins rinsed into water independent of PEF treatment). The degradation/transformation products of mycotoxins were mostly the result of hydrolysis, elimination and/or oxidation.

Black phosphorus (BP), a promising 2D material for electronics, energy storage, catalysis, and sensing, has sparked a research boom. However, exfoliated thin-layered BP is unstable and can easily be degraded under environmental conditions, severely limiting its practical applications. In this context, a simple and cost-effective method has been proposed that involves electrochemically exfoliating BP and simultaneously electrochemically depositing aluminum oxide (AlO x ) for passivation of the exfoliated BP. The ambient stability of the exfoliated BP is studied using a time-dependent atomic force microscope (AFM). The AlO x capping layer significantly improves the environmental stability of BP compared to uncapped BP. The thermal stability of the resulting BP is evaluated using power-dependent Raman spectroscopy. The results show that the AlO x -passivated BP has increased thermal stability, with only a slight shift in peak position toward higher Raman power intensity. These properties can make the material suitable for stable energy storage devices. Interestingly, the electrochemical exfoliation and passivation processes resulted in the BP with a twist angle (9.86°), which is expected to exhibit unique electronic properties similar to those of graphene with a twist angle.

In terms of the number and diversity of living units, the prokaryotic empire is the most represented form of life on Earth, and yet it is still to a significant degree shrouded in darkness. This microbial “dark matter” hides a great deal of potential in terms of phylogenetically or metabolically diverse microorganisms, and thus it is important to acquire them in pure culture. However, do we know what microorganisms really need for their growth, and what the obstacles are to the cultivation of previously unidentified taxa? Here we review common and sometimes unexpected requirements of environmental microorganisms, especially soil-harbored bacteria, needed for their replication and cultivation. These requirements include resuscitation stimuli, physical and chemical factors aiding cultivation, growth factors, and co-cultivation in a laboratory and natural microbial neighborhood.

Introduction: N-2-methoxy-benzylated (“NBOMe”) analogues of phenethylamine are a group of new psychoactive substances (NPS) with reported strong psychedelic effects in sub-milligram doses linked to a number of severe intoxications, including fatal ones. In our present work, we provide a detailed investigation of pharmacokinetics and acute behavioural effects of 2C-B-Fly-NBOMe (2-(8-bromo-2,3,6,7-tetrahydrobenzo [1,2-b:4,5-b′]difuran-4-yl)-N-[(2-methoxybenzyl]ethan-1-amine), an analogue of popular psychedelic entactogen 2C-B (4-Bromo-2,5-dimethoxyphenethylamine). Methods: All experiments were conducted on adult male Wistar rats. Pharmacokinetic parameters of 2C-B-Fly-NBOMe (1 mg/kg subcutaneously; s. c.) in blood serum and brain tissue were analysed over 24 h using liquid chromatography-mass spectrometry (LC/MS). For examination of behavioural parameters in open field test (OFT) and prepulse inhibition (PPI) of acoustic startle reaction (ASR), 2C-B-Fly-NBOMe (0.2, 1 and 5 mg/kg s. c.) was administered in two temporal onsets: 15 and 60 min after administration. Thermoregulatory changes were evaluated in individually and group-housed animals over 8 h following the highest dose used in behavioural experiments (5 mg/kg s. c.). Results: Peak drug concentrations were detected 30 and 60 min after the drug application in serum (28 ng/ml) and brain tissue (171 ng/g), respectively. The parental compound was still present in the brain 8 h after administration. Locomotor activity was dose-dependently reduced by the drug in both temporal testing onsets. ASR was also strongly disrupted in both temporal onsets, drug’s effect on PPI was weaker. 2C-B-Fly-NBOMe did not cause any significant thermoregulatory changes. Discussion: Our results suggest that 2C-B-Fly-NBOMe penetrates animal brain tissue in a relatively slow manner, induces significant inhibitory effects on motor performance, and attenuates sensorimotor gating. Its overall profile is similar to closely related analogue 2C-B and other NBOMe substances.

An important feature of orodispersible tablets (ODTs) is the convenient administration of the drugs, in some cases, faster onset of action, stability maintenance, and dose precision. This work focused on the preparation of ODTs containing mannitol-based co-processed excipients Prosolv® ODT G2, Ludiflash® and Parteck® ODT in combination with tramadol, captopril, and domperidone by direct compression. Prosolv® ODT G2 showed high energy of plastic deformation due to the content of microcrystalline cellulose. Parteck® ODT provided compact tablets due to the content of granulated mannitol. All drugs decreased tensile strength, increased friability, prolonged disintegration time, and decreased the porosity of tablets. Tablets containing Prosolv® ODT G2 with captopril, domperidone, and tramadol; and Parteck® ODT with domperidone met the requirements for ODTs production, i.e., friability ≤ 1% and disintegration time ≤ 180 s, fast wetting time, high water absorption ratio, and adequate tensile strength. The disintegration time was tested using both the pharmacopeial method and the BJKSN-13 apparatus. The results indicate the significant difference between these methods, with the disintegration time being longer when tested with the BJKSN-13 instrument.

This review summarises developments published in the period from mid-2021 to mid-2022 on the analysis of a variety of matrices for mycotoxins. Important developments in all aspects of mycotoxin analysis, from sampling and quality assurance/quality control of analytical results, to the various detection and quantitation technologies ranging from single mycotoxin biosensors to comprehensive instrumental methods are presented and discussed. This non-exhaustive summary and associated discussion covers such technology as chromatography with targeted or non-targeted high resolution mass spectrometry, detection other than mass spectrometry such as fluorescence or diode array detection, biosensors, as well as assays using alternatives to antibodies. This collaborative critical review intends to guide readers to relevant research by briefly presenting the most important developments in mycotoxin determination published in the past year. This review also relays limitations of the presented methodologies, in order to provide a fulsome assessment of the analytical developments.