The Ising version of the t–J model

The t–J model is analysed in the limit of strong anisotropy, where the transverse components of electron spin are neglected. We propose a slave-particle-type approach that is valid, in contradiction to many of the standard approaches, in the low-doping regime and becomes exact for a half-filled system. We describe an effective method that allows to numerically study the system with the no-double-occupancy constraint rigorously taken into account at each lattice site. Then, we use this approach to demonstrate the destruction of the antiferromagnetic order by increasing the doping and formation of Nagaoka polarons in the strong interaction regime.     

Analytical protocol for investigation of zinc speciation in plant tissue

A specific procedure is proposed for investigating the chemical speciation of zinc (Zn) in plant tissues, viz., the extraction of Zn compounds from Plantago lanceolata L. followed by the chromatographic separation and inductively coupled plasma mass spectrometry (ICP-MS) identification of these compounds. In order to separate the Zn compounds, both size-exclusion (SEC) and ionexchange liquid chromatography (IC) were used in direct sequential and reverse sequential modes. In the direct sequential mode, the entire extract undergoes SEC separation and then the individual fractions are injected onto the ion-exchange column. The molecular size distribution is evaluated by SEC coupled on-line to the UV detector. In the reverse sequential mode, the entire extract undergoes the ion-exchange chromatographic separation and then the individual fractions are injected onto the size-exclusion column. The identification of Zn incorporated into the compounds is further performed using ICP-MS. This procedure is particularly useful in speciation studies when identification of the individual components of the element is problematic due to the lack of suitable standard substances, as is the case for Zn compounds. The proposed procedure facilitates assignment of the signals to the individual components of the fractions for both types of chromatography, thus rendering the chemical speciation of Zn possible when the lack of suitable standard substances impedes the identification of individual components.     

Structural insight into exosite binding and discovery of novel exosite inhibitors of botulinum neurotoxin serotype A through in silico screening

Botulinum neurotoxin serotype A (BoNT/A) is the most lethal toxin among the Tier 1 Select Agents. Development of potent and selective small molecule inhibitors against BoNT/A zinc metalloprotease remains a challenging problem due to its exceptionally large substrate binding surface and conformational plasticity. The exosites of the catalytic domain of BoNT/A are intriguing alternative sites for small molecule intervention, but their suitability for inhibitor design remains largely unexplored. In this study, we employed two recently identified exosite inhibitors, D-chicoric acid and lomofungin, to probe the structural features of the exosites and molecular mechanisms of synergistic inhibition. The results showed that D-chicoric acid favors binding at the α-exosite, whereas lomofungin preferentially binds at the β-exosite by mimicking the substrate β-sheet binding interaction. Molecular dynamics simulations and binding interaction analysis of the exosite inhibitors with BoNT/A revealed key elements and hotspots that likely contribute to the inhibitor binding and synergistic inhibition. Finally, we performed database virtual screening for novel inhibitors of BoNT/A targeting the exosites. Hits C1 and C2 showed non-competitive inhibition and likely target the α- and β-exosites, respectively. The identified exosite inhibitors may provide novel candidates for structure-based development of therapeutics against BoNT/A intoxication.     

Hot Branching Dynamics in a Light‐Harvesting Iron Carbene Complex Revealed by Ultrafast X‐ray Emission Spectroscopy

Iron N‐heterocyclic carbene (NHC) complexes have received a great deal of attention recently because of their growing potential as light sensitizers or photocatalysts. We present a sub‐ps X‐ray spectroscopy study of an Fe^IINHC complex that identifies and quantifies the states involved in the deactivation cascade after light absorption. Excited molecules relax back to the ground state along two pathways: After population of a hot ³MLCT state, from the initially excited ¹MLCT state, 30 % of the molecules undergo ultrafast (150 fs) relaxation to the ³MC state, in competition with vibrational relaxation and cooling to the relaxed ³MLCT state. The relaxed ³MLCT state then decays much more slowly (7.6 ps) to the ³MC state. The ³MC state is rapidly (2.2 ps) deactivated to the ground state. The ⁵MC state is not involved in the deactivation pathway. The ultrafast partial deactivation of the ³MLCT state constitutes a loss channel from the point of view of photochemical efficiency and highlights the necessity to screen transition‐metal complexes for similar ultrafast decays to optimize photochemical performance.     

Mechanical-acoustic study of electroporcelain mixture made under different compression pressures

Journal of Thermal Analysis and Calorimetry - This paper presents mechanical-acoustic study of samples made from electroporcelain mixture (type C 130) under five different compression...     

Ochratoxin A and 2′R-Ochratoxin A in Selected Foodstuffs and Dietary Risk Assessment

The aim of this study was to estimate the contamination of grain coffee, roasted coffee, instant coffee, and cocoa purchased in local markets with ochratoxin A (OTA) and its isomerization product 2′R-ochratoxin A (2′R-OTA), and to assess risk of dietary exposure to the mycotoxins. OTA and 2′R-OTA content was determined using the HPLC chromatography with immunoaffinity columns dedicated to OTA. OTA levels found in all the tested samples were below the maximum limits specified in the European Commission Regulation EC 1881/2006. Average OTA concentrations calculated for positive samples of grain coffee/roasted coffee/instant coffee/cocoa were 0.94/0.79/3.00/0.95 µg/kg, with the concentration ranges: 0.57–1.97/0.44–2.29/0.40–5.15/0.48–1.97 µg/kg, respectively. Average 2′R-OTA concentrations calculated for positive samples of roasted coffee/instant coffee were 0.90/1.48 µg/kg, with concentration ranges: 0.40–1.26/1.00–2.12 µg/kg, respectively. In turn, diastereomer was not found in any of the tested cocoa samples. Daily intake of both mycotoxins with coffee/cocoa would be below the TDI value even if the consumed coffee/cocoa were contaminated with OTA/2′R-OTA at the highest levels found in this study. Up to now only a few papers on both OTA and 2′R-OTA in roasted food products are available in the literature, and this is the first study in Poland.     

“Living” free radical graft copolymers I: Preparation and properties

Polymers substituted with thio groups are useful for the photochemical synthesis of graft copolymers. Such copolymers have been prepared by the initial conversion of backbone polymers containing chlorinated substituents into polymers containing diethyldithiocarbamate (TC), isopropyl xanthate (IX) or mercaptobenzothiazole (BT) functionality. The photochemical reaction of monomers with these products produced graft copolymers. A variety of halogenated polymers were investigated as starting materials for these syntheses, including poly(vinyl chloride), chlorinated polyvinyl chloride), chlorinated polyethylene, chlorobutyl rubber and neoprene. Characteristics of the grafting reactions, including “pseudo-living” behavior and tandem grafting aspects, were investigated. Glass transitions of the grafted polymers were found to vary uniformly with composition for most of the grafted products.     

Monte Carlo simulation of the chain length distribution in pulsed-laser polymerization experiments in microemulsion

The Monte Carlo method has been used for numerically simulating pulsed-laser polymerization (PLP) in microemulsion, in order to establish if a shift from inflection point to peak maximum as the best measure of the propagation rate constant, k_p, will occur theoretically. Termination is assumed to be instantaneous in the simulations as droplet sizes can be very small in microemulsions. From the results of the simulations it is found that instantaneous termination indeed causes the peak maximum to become the best measure of k_p. From these results it can be deduced that in bulk it is not simply the Poisson-broadening that causes the peak maximum to yield an overestimation of k_p. This overestimation is rather caused by the fact that the termination rate is finite leading to an asymmetrical peak in the molecular weight distribution. In combination with broadening this yields the inflection point to be the best measure of k_p in the bulk.     

Barrier Dispersion-Based Coatings Containing Natural and Paraffin Waxes

Petroleum, synthetic, and natural waxes have been used as hydrophobic bases for dispersions intended for use as barrier coatings for packaging paper. Oil-in-water dispersions with alkaline pH were prepared by a two-step homogenization procedure containing paraffin wax, with various characteristics, the Fischer–Tropsch synthesis product or beeswax. The size of the dispersed particles determined by dynamic light scattering depended on the type of hydrophobic base used and was in the range of 350–440 nm. The ability of dispersion particles in aggregation driven by electrostatic attraction, evaluated by Zeta potential analysis by electrophoretic light scattering, was from −26 to −50 mV. Static multiply light scattering was used for 30 days of stability assessment and helped to select the dispersion with a Sarawax SX70 wax base as the most stable. Dispersions were further used for coating the backing of kraft paper by the Meyer rod method. Coated paper with an applied coating of 6 g/m² had very good hydrophobic properties (Cobb60 < 4 g/m²), sufficient strength properties, and air permeation, which enabled its application as a packaging material. The dispersions based on Sarawax SX70 wax were evaluated as the best coating for Mondi ProVantage Kraftliner 125 g/m² backing paper. Good hydrophobic properties and strength properties indicate the possibility of using the SX70-based wax dispersion coating as a replacement for PFAS coatings in some applications.     

Selected local stability problems of channel section flanges made of aluminium alloys

The paper addresses the issue of local buckling of compressed flanges of cold-formed thin-walled channel columns and beams with nonstandard flanges composed of aluminium alloys. The material behaviour follows the Ramberg–Osgood law. It should be noted that the proposed solution may be also applied for other materials, for example: stainless steel, carbon steel. The paper is motivated by an increasing interest in nonstandard cold-formed section shaping in local buckling analysis problems. Furthermore, attention is paid to the impact of material characteristics on buckling stresses in a nonlinear domain. The objective of the paper is to propose a finite element method (FEM) model and a relevant numerical procedure in ABAQUS, complemented by an analytical one. It should be noted that the proposed FEM energetic technique makes it possible to compute accurately the critical buckling stresses. The suggested numerical method is intended to accurately follow the entire structural equilibrium path under an active load in elastic and inelastic ranges. The paper is also focused on correct modelling of interactions between sheets of cross section of a possible contact during buckling analysis. Furthermore, the FEM results are compared with the analytical solution. Numerical examples confirm the validity of the proposed FEM procedures and the closed-form analytical solutions. Finally, a brief research summary is presented and the results are discussed further on.