Hydrophosphorylation of vinyl sulfides with elemental phosphorus in the KOH/DMSO(H2O) system: synthesis of 2-alkyl(aryl)thioethylphosphinic acids

Elemental phosphorus (red or white) reacts with alkyl and aryl vinyl sulfides in the superbase system KOH/DMSO(H₂O) at 75–120°C for 2–3?h to afford 2-alkyl(aryl)thioethylphosphinic acids in a yield of up to 31%.     

Dynamic Networks of Cellulose Nanofibrils Enable Highly Conductive and Strong Polymer Gel Electrolytes for Lithium-Ion Batteries

Tunable dynamic networks of cellulose nanofibrils (CNFs) are utilized to prepare high-performance polymer gel electrolytes. By swelling an anisotropically dewatered, but never dried, CNF gel in acidic salt solutions, a highly sparse network is constructed with a fraction of CNFs as low as 0.9%, taking advantage of the very high aspect ratio and the ultra-thin thickness of the CNFs (micrometers long and 2–4 nm thick). These CNF networks expose high interfacial areas and can accommodate massive amounts of the ionic conductive liquid polyethylene glycol-based electrolyte into strong homogeneous gel electrolytes. In addition to the reinforced mechanical properties, the presence of the CNFs simultaneously enhances the ionic conductivity due to their excellent strong water-binding capacity according to computational simulations. This strategy renders the electrolyte a room-temperature ionic conductivity of 0.61 ± 0.12 mS cm⁻¹ which is one of the highest among polymer gel electrolytes. The electrolyte shows superior performances as a separator for lithium iron phosphate half-cells in high specific capacity (161 mAh g⁻¹ at 0.1C), excellent rate capability (5C), and cycling stability (94% capacity retention after 300 cycles at 1C) at 60 °C, as well as stable room temperature cycling performance and considerably improved safety compared with commercial liquid electrolyte systems.     

Visual optimality and stability analysis of 3DCT scan positions

Industrial cone-beam X-Ray computed tomography (CT) systems often face problems due to artifacts caused by a bad placement of the specimen on the rotary plate. This paper presents a visual-analysis tool for CT systems, which provides a simulation-based preview and estimates artifacts and deviations of a specimen's placement using the corresponding 3D geometrical surface model as input. The presented tool identifies potentially good or bad placements of a specimen and regions of a specimen, which cause the major portion of artefacts. The tool can be used for a preliminary analysis of the specimen before CT scanning, in order to determine the optimal way of placing the object. The analysis includes: penetration lengths, placement stability and an investigation in Radon space. Novel visualization techniques are applied to the simulation data. A stability widget is presented for determining the placement parameters' robustness. The performance and the comparison of results provided by the tool compared with real world data is demonstrated using two specimens.     

Computational Analysis of Molnupiravir

In this work, we report in-depth computational studies of three plausible tautomeric forms, generated through the migration of two acidic protons of the N⁴-hydroxylcytosine fragment, of molnupiravir, which is emerging as an efficient drug to treat COVID-19. The DFT calculations were performed to verify the structure of these tautomers, as well as their electronic and optical properties. Molecular docking was applied to examine the influence of the structures of the keto-oxime, keto-hydroxylamine and hydroxyl-oxime tautomers on a series of the SARS-CoV-2 proteins. These tautomers exhibited the best affinity behavior (−9.90, −7.90, and −9.30 kcal/mol, respectively) towards RdRp-RTR and Nonstructural protein 3 (nsp3_range 207–379-MES).     

A transient mathematical model for maximum respiration activity and oxygen diffusion coefficient estimation in non-steady-state biofilms

A transient mathematical model was established in order to evaluate oxygen diffusivity in non-steady-state biofilms. A submerged fixed bed biofilm system with efficient medium recirculation was investigated for p-toluenesulphonic acid degradation by Comamonas testosteroni T-2 in a multi-species biofilm. Static mixer elements (Sulzer Chemtech Ltd, Switzerland) were used as a support matrix for biofilm formation. Biofilm respiration was estimated using the dynamic gassing-out oxygen uptake method. Based on the dissolved oxygen concentration profiles, the oxygen diffusion coefficient and the maximum respiration activity were calculated. The values of the dissolved oxygen diffusion coefficient varied with biolfilm development and values reported here (2×10⁻¹⁰–1.2×10⁻⁹ m² s⁻¹) are in good agreement with literature data. Calculated oxygen consumption rates fit well with values obtained in respirometry tests with washed out biofilms. The knowledge of diffusivity changes in biofilms is particularly important for removal capacity estimation and appropriate reactor design. © 1998 Society of Chemical Industry     

Effect of dispersed CdSe/ZnS quantum dots on optical and electrical characteristics of nematic liquid crystal cells

We have studied the electrical and optical characteristics of cells filled with nematic liquid crystal (NLC) based on cyanobiphenyls with positive dielectric anisotropy, containing dispersed 3.5-nm-sized CdSe/ZnS composite semiconductor nanoparticles (quantum dots, QDs) with a concentration of 0.1–0.2 wt %. In addition to a decrease in the threshold voltage of the electrooptical splay effect, the doping with QDs leads also to a decrease in the phase delay of light and the effective dielectric permittivity of NLC cells. These characteristics are reduced by half during the storage of NLC cells containing about 0.2 wt % QDs, which is related to the self-organization of QDs.     

The role of fear and expectancies in capture of covert attention by spiders.

Fear-related stimuli are often prioritized during visual selection but it remains unclear whether capture by salient objects is more likely to occur when individuals fear those objects. In this study, participants with high and low fear of spiders searched for a circle while on some trials a completely irrelevant fear-related (spider) or neutral distractor (butterfly/leaf) was presented simultaneously in the display. Our results show that when you fear spiders and you are not sure whether a spider is going to be present, then any salient distractor (i.e., a butterfly) grabs your attention, suggesting that mere expectation of a spider triggered compulsory monitoring of all irrelevant stimuli. However, neutral stimuli did not grab attention when high spider fearful people knew that a spider could not be present during a block of trials, treating the neutral stimuli just as the low spider fearful people do. Our results show that people that fear spiders inspect potential spider-containing locations in a compulsory fashion even though directing attention to this location is completely irrelevant for the task. Reduction of capture can only be accomplished when people that fear spiders do not expect a spider to be present. (PsycINFO Database Record (c) 2011 APA, all rights reserved)