The effect of liquid bridge model details on the dynamics of wet fluidized beds

Wet fluidized beds of particles in small periodic domains are simulated using the CFD‐DEM approach. A liquid bridge is formed upon particle‐particle collisions, which then ruptures when the particle separation exceeds a critical distance. The simulations take into account both surface tension and viscous forces due to the liquid bridge. We perform a series of simulations based on different liquid bridge formation models: (1) the static bridge model of Shi and McCarthy, (2) a simple static version of the model of Wu et al., as well as (3) the full dynamic bridge model of Wu et al. We systematically compare the differences caused by different liquid bridge formation models, as well as their sensitivity to system parameters. Finally, we provide recommendations for which systems a dynamic liquid bridge model must be used, and for which application this appears to be less important. © 2017 American Institute of Chemical Engineers AIChE J, 64: 437–456, 2018     

Remendable polymers via reversible Diels–Alder cycloaddition of anthracene‐containing copolymers with fullerenes

Poly(lauryl methacrylate)s with anthracene moieties in the side chain were converted with C₆₀‐fullerene and phenyl‐C₆₁‐butyric acid methyl ester (PCBM), resulting in new remendable (self‐healing) polymeric materials. The utilization of differently substituted anthracene monomers enabled the tuning of the reactivity and the resulting mechanical properties. Copolymers with different contents of the anthracene moieties were synthesized and characterized using size exclusion chromatography, ¹H nuclear magnetic resonance (NMR) spectroscopy as well as differential scanning calorimetry (DSC). ¹H NMR spectroscopic studies were utilized in order to investigate the reversibility of the Diels–Alder reaction between copolymers with C₆₀‐fullerene and PCBM, respectively, in solution. In order to investigate the conversion of the polymers with C₆₀‐fullerene and PCBM in bulk, additionally, DSC, nanoindentation, rheology, atomic force microscopy (AFM), 3D microscopy, simultaneous thermal analysis (STA) and FT‐Raman investigations were performed. The fullerene‐containing copolymers could be healed in a temperature range of 40–80 °C. Consequently, a new generation of low temperature remendable polymers could be established. © 2017 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2018 , 135, 45916.     

IN-PLANE MOISTURE TRANSPORT IN PAPER DETECTED BY MAGNETIC RESONANCE IMAGING

Magnetic resonance imaging was used to visualize in-plane moisture transport in laboratory-made handsheets, heavy paperboard, and polyethylene-coated paperboard. Beginning with wet samples sealed on both surfaces, the moisture content was reduced through evaporation from the outside edges. The diffusion of moisture to the outside edges, i.e., in the plane of the sheets, was found to be isotropic with respect to the sample machine and cross directions. Isotropic in-plane moisture diffusion was observed for samples exhibiting a relatively high degree of fiber orientation, and under conditions of forced convection with air flow rates up to 10 L/min past the outside edges.     

Synthesis,Chiral Separation,Absolute Configuration Assignment,and Biological Activity of Enantiomers of Retro‐1 as Potent Inhibitors of Shiga Toxin

The Shiga toxin (Stx) family is composed of related protein toxins produced by the bacteria Shigella dysenteriae and certain pathogenic strains of E. coli. No effective therapies for Stx intoxication have been developed yet. However, inhibitors that act on the intracellular trafficking of these toxins may provide new options for the development of therapeutic strategies. This study reports the synthesis, chromatographic separation, and pharmacological evaluation of the two enantiomers of Retro‐1, a compound active against Stx and other such protein toxins. Retro‐1 works by inhibiting retrograde transport of these toxins inside cells. In vitro experiments proved that the configuration of the stereocenter at position 5 is not crucial for the activity of this compound. X‐ray diffraction data revealed (S)‐Retro‐1 to be slightly more active than (R)‐Retro‐1.     

One Question,Multiple Answers: Biochemical and Biophysical Screening Methods Retrieve Deviating Fragment Hit Lists

Fragment‐based lead discovery is gaining momentum in drug development. Typically, a hierarchical cascade of several screening techniques is consulted to identify fragment hits which are then analyzed by crystallography. Because crystal structures with bound fragments are essential for the subsequent hit‐to‐lead‐to‐drug optimization, the screening process should distinguish reliably between binders and non‐binders. We therefore investigated whether different screening methods would reveal similar collections of putative binders. First we used a biochemical assay to identify fragments that bind to endothiapepsin, a surrogate for disease‐relevant aspartic proteases. In a comprehensive screening approach, we then evaluated our 361‐entry library by using a reporter‐displacement assay, saturation‐transfer difference NMR, native mass spectrometry, thermophoresis, and a thermal shift assay. While the combined results of these screening methods retrieve 10 of the 11 crystal structures originally predicted by the biochemical assay, the mutual overlap of individual hit lists is surprisingly low, highlighting that each technique operates on different biophysical principles and conditions.     

Aryl Bis‐Sulfonamide Inhibitors of IspF from Arabidopsis thaliana and Plasmodium falciparum

2‐Methylerythritol 2,4‐cyclodiphosphate synthase (IspF) is an essential enzyme for the biosynthesis of isoprenoid precursors in plants and many human pathogens. The protein is an attractive target for the development of anti‐infectives and herbicides. Using a photometric assay, a screen of 40 000 compounds on IspF from Arabidopsis thaliana afforded symmetrical aryl bis‐sulfonamides that inhibit IspF from A. thaliana (AtIspF) and Plasmodium falciparum (PfIspF) with IC₅₀ values in the micromolar range. The ortho‐bis‐sulfonamide structural motif is essential for inhibitory activity. The best derivatives obtained by parallel synthesis showed IC₅₀ values of 1.4 μm against PfIspF and 240 nm against AtIspF. Substantial herbicidal activity was observed at a dose of 2 kg ha^?1. Molecular modeling studies served as the basis for an in silico search targeted at the discovery of novel, non‐symmetrical sulfonamide IspF inhibitors. The designed compounds were found to exhibit inhibitory activities in the double‐digit micromolar IC₅₀ range.     

A simple method for the objective characterisation of fabric softness. Part 1: Influence of bleaching,dyeing and crosslinking of wool*

A simple method for the characterisation of fabric softness using a conventional tensile tester and a special measurement device has been developed. The method is demonstrated to be especially useful in detecting changes in softness of a given substrate due to different treatments. The results obtained, particularly hysteresis at 75% of the maximum extension, provide a good correlation with subjective ranking for samples that are subjectively distinguishable; they also differentiate well between samples which seem subjectively indistinguishable. Screening tests were carried out, mainly on wool fabrics, to find the effect of different treatments such as oxidative (alkaline and acidic) and reductive (Blankit IN) bleaching, dyeing with acid and a 1:2 metal complex, chrome and (mono and bi)reactive dyes, the effect of the antisetting agent Basolan AS (BASF) and of crosslinking with Irgasol HTW (CGY) on fabric softness.     

Carbocations as Lewis Acid Catalysts: Reactivity and Scope

One class of potential Lewis acids that has received negligible attention as a catalyst is the carbocation. Here we show the potential of triarylmethylium ions as highly powerful Lewis acid catalysts for organic reactions. The Lewis acidity of the triarylmethylium ion can be easily tuned by variation of the electronic properties of the aromatic rings and the catalytic activity of the carbocation is shown to correlate directly to the level of stabilization of the empty p_C‐orbital at the cationic carbon. The versatility of triarylmethylium ions as efficient Lewis acid catalysts for organic reactions is demonstrated in Diels–Alder, aza‐Diels–Alder, conjugate addition, halogenation, epoxide rearrangement and intramolecular hetro‐ene reactions.

     

Oxidative dehydrogenation and cracking of ethane and propane over LiDyMg mixed oxides

The oxidative dehydrogenation and cracking of ethane and propane over LiDyMg mixed oxides is reported. High yields of olefins and only moderate formation of carbon oxides was observed. Both are primary products that hardly interconvert under the reaction conditions used. Addition of chloride increases the rate of reaction, while slightly decreasing the selectivity to olefins. The addition of carbon dioxide strongly decreases the rate of reaction, the negative order of 0.5 indicating that two active Li⁺sites are blocked by the adsorption of one CO₂molecule. The reaction proceeds at low oxygen pressure primarily via elimination of dihydrogen, while at higher oxygen partial pressure the hydrogen elimination occurs via water formation. It is speculated that dehydrogenation and cracking involve Li⁺and a rather nucleophilic oxygen site.