Solubility parameter estimation and phase inversion modeling of bentonite-doped polymeric membrane systems

Effects of bentonite concentration on morphology and permeation characteristics of bentonite-doped polysulfone membranes were investigated. Solubility sphere for bentonite was constructed to estimate its solubility parameter. Thermodynamic modeling of phase inversion of this system was carried out using Flory–Huggins theory. The trade-off between thermodynamic and kinetic parameters was used to predict the membrane morphology for bentonite concentration varying from 0 to 5 wt %. The porosity of bentonite-doped membranes decreased up to 3 wt % that increased thereafter. Morphological analysis showed dense cross section with finger-like macrovoids at 3 wt % beyond which it changed to honeycomb structure with large circular voids. Permeability of 3 wt % membrane was the lowest (5.6 × 10⁻¹² m/Pa s) with 95% bovine serum albumin rejection. Contact angle of the membranes decreased from 83 to 66° with bentonite addition making the membrane more hydrophilic. © 2019 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2020 , 137, 48450.     

Interaction of Cucurbit[7]uril with Oxime K027, Atropine,and Paraoxon: Risky or Advantageous Delivery System?

Antidotes against organophosphates often possess physicochemical properties that mitigate their passage across the blood–brain barrier. Cucurbit[7]urils may be successfully used as a drug delivery system for bisquaternary oximes and improve central nervous system targeting. The main aim of these studies was to elucidate the relationship between cucurbit[7]uril, oxime K027, atropine, and paraoxon to define potential risks or advantages of this delivery system in a complex in vivo system. For this reason, in silico (molecular docking combined with umbrella sampling simulation) and in vivo (UHPLC—pharmacokinetics, toxicokinetics; acetylcholinesterase reactivation and functional observatory battery) methods were used. Based on our results, cucurbit[7]urils affect multiple factors in organophosphates poisoning and its therapy by (i) scavenging paraoxon and preventing free fraction of this toxin from entering the brain, (ii) enhancing the availability of atropine in the central nervous system and by (iii) increasing oxime passage into the brain. In conclusion, using cucurbit[7]urils with oximes might positively impact the overall treatment effectiveness and the benefits can outweigh the potential risks.     

C/C-SiC component for metallic phase change materials

Thanks to their high energy density and thermal conductivity, metallic Phase Change Materials (mPCM) have shown great potential to improve the performance of thermal energy storage systems. However, the commercial application of mPCM is still limited due to their corrosion behavior with conventional container materials. This work first addresses on a fundamental level, whether carbon-based composite-ceramics are suitable for corrosion critical components in a thermal storage system. The compatibility between the mPCM AlSi₁₂ and the Liquid Silicon Infiltration (LSI)-based carbon fiber reinforced silicon carbide (C/C-SiC) composite is then investigated via contact angle measurements, microstructure analysis, and mechanical testing after exposure. The results reveal that the C/C-SiC composite maintains its mechanical properties and microstructure after exposure in the strongly corrosive mPCM. Based on these results, efforts were made to design and manufacture a container out of C/C-SiC for the housing of mPCM in vehicle application. The stability of the component filled with mPCM was proven nondestructively via computer tomography (CT). Successful thermal input- and output as well as thermal storage ability were demonstrated using a system calorimeter under conditions similar to the application. The investigated C/C-SiC composite has significant application potential as a structural material for thermal energy storage systems with mPCM.     

Redox potentials and binding enhancement of fullerene and fullerene-cyclodextrin systems in water and dimethylsulfoxide

The formal redox potentials of electron transfer reactions of fullerene, methanofullerene, fullerene-cyclodextrin complex and methanofullerene conjugates with cyclodextrins in aqueous and dimethylsulfoxide solutions are reported. These new compounds are surface active and retain the redox activity of C₆₀ even in aqueous medium. Compounds have been characterized by an electrochemical admittance technique, which offers an advantage of separating faradaic and capacitive properties. Observed difference of formal redox potentials of the free fullerene forms and their cyclodextrin-containing compounds were used to determine the binding enhancement. Results are interpreted in terms of inter-molecular host-guest interactions of C₆₀-cyclodextrin conjugates.     

Neighborhood sociodemographics and change in built infrastructure

While increasing evidence suggests an association between physical infrastructure in neighborhoods and health outcomes, relatively little research examines how neighborhoods change physically over time and how these physical improvements are spatially distributed across populations. This paper describes the change over 25 years (1985–2010) in bicycle lanes, off-road trails, bus transit service and parks, and spatial clusters of changes in these domains relative to neighborhood sociodemographics in four US cities that are diverse in terms of geography, size, and population. Across all four cities we identified increases in bicycle lanes, off-road trails, and bus transit service, with spatial clustering in these changes that related to neighborhood sociodemographics. Overall, we found evidence of positive changes in physical infrastructure commonly identified as supportive of physical activity. However, the patterning of infrastructure change by sociodemographic change encourages attention to the equity in infrastructure improvements across neighborhoods.     

Impact of electrically formed interfacial layer and improved memory characteristics of IrOx/high-κx/W structures containing AlOx,GdOx, HfOx,and TaOx switching materials

Improved switching characteristics were obtained from high-κ oxides AlO_x, GdO_x, HfO_x, and TaO_x in IrO_x/high-κ_x/W structures because of a layer that formed at the IrO_x/high-κ_x interface under external positive bias. The surface roughness and morphology of the bottom electrode in these devices were observed by atomic force microscopy. Device size was investigated using high-resolution transmission electron microscopy. More than 100 repeatable consecutive switching cycles were observed for positive-formatted memory devices compared with that of the negative-formatted devices (only five unstable cycles) because it contained an electrically formed interfacial layer that controlled ‘SET/RESET’ current overshoot. This phenomenon was independent of the switching material in the device. The electrically formed oxygen-rich interfacial layer at the IrO_x/high-κ_x interface improved switching in both via-hole and cross-point structures. The switching mechanism was attributed to filamentary conduction and oxygen ion migration. Using the positive-formatted design approach, cross-point memory in an IrO_x/AlO_x/W structure was fabricated. This cross-point memory exhibited forming-free, uniform switching for >1,000 consecutive dc cycles with a small voltage/current operation of ±2 V/200 μA and high yield of >95% switchable with a large resistance ratio of >100. These properties make this cross-point memory particularly promising for high-density applications. Furthermore, this memory device also showed multilevel capability with a switching current as low as 10 μA and a RESET current of 137 μA, good pulse read endurance of each level (>10⁵ cycles), and data retention of >10⁴ s at a low current compliance of 50 μA at 85°C. Our improvement of the switching characteristics of this resistive memory device will aid in the design of memory stacks for practical applications.     

Derivation and validation of a binary multi-fluid Eulerian model for fluidized beds

The paper presents a multi-fluid Eulerian model derived from binary kinetic theory of granular flows, free path theory and an empirical friction theory. The effects of the inter- and inner-particle collisions, particle translational motions and particle–particle friction are included. As the effects due to fluiddynamic particle velocity differences and particle–particle friction are considered, some unconventional terms are produced compared with the previous models. Model validation using the data from Mathiesen et al. (2000) shows that the coupling terms give a stronger and more realistic particle–particle coupling because the effects due to the fluiddynamic velocity differences are considered. The model gives reasonable predictions of the particle volume fraction, particle velocities and velocity fluctuations. The model analysis reveals that the basic particle velocity fluctuations constitute 2 terms: the velocity fluctuations of the discrete particles, and the velocity fluctuations of the continuous fluid flow. Furthermore, the simulation results show that the velocity fluctuations of the continuous fluid flow are dominant in a binary riser flow.     

Vortex characteristics due to nozzle clogging in water caster mould: modelling and validation

In continuous slab casting, clogging in the submerged entry nozzle (SEN) ports leads to flow asymmetry and vortex formation in the mould. Knowledge of vortexing and its influence on product quality is fundamental for defect-free production. In this study, the interconnected effects of nozzle clogging and SEN submergence depth, variation on flow asymmetry and vortex characteristics in a 0.4 scale water caster have been characterised by CFD investigation and validated with experimental results from the authors’ previous work. Mean flow velocities at the sub-meniscus and near the port exit predicted by the computational model are compared with the time-averaged values of the impeller probe velocity measurements and found to be in reasonable agreement. Three different clogging conditions (0, 33 and 66% in the left port of the SEN) for SEN submergence depth of 60?mm are studied and the 66% clogging produced vortices having largest diameter, which is consistent with the experimental observations. The effects of SEN submergence depth on flow asymmetry and vortexing are investigated with three different conditions – 40, 60 and 80?mm. It is found that the shallow SEN submergence depth (40?mm) produces vortices of largest diameter and the flow is most stable for a SEN submergence depth of 60?mm among the three cases. Vortex bending towards the SEN as noticed in the experimental observations is also observed in the computational study. This work illustrates the possibility of capturing features of vortexing using validated CFD model.     

Aroma profiles of five basil (Ocimum basilicum L.) cultivars grown under conventional and organic conditions

A headspace solid-phase microextraction (HS-SPME) method coupled to gas chromatography–ion trap mass spectrometry (GC–ITMS) has been developed and applied for profiling of volatile compounds released from five Ocimum basilicum L. cultivars grown under both organic and conventional conditions. Comprehensive two-dimensional gas chromatography coupled to time-of-flight mass spectrometry (GC×GC–TOFMS) was employed for confirmation of identity of volatiles extracted from the basil headspace by SPME.     

Über die Katalyse der Cooxidation von cis-Oct-4-en und n-Butyraldehyd

The Catalysis of the Co-Oxidation of cis-Oct-4-ene and n-Butyric Aldehyde The co-oxidation of cis-oct-4-ene and n-butyric aldehyde in the absence of catalysts, or in the presence of molybdenum and Co(acac)₃, resp., was studied in dependence on the aldehyde/olefin ratio, on the temperature and other reaction conditions. Under the same conditions, the noncatalyzed co-oxidation converted 50%, the MoO₂(acac)₂-catalyzed one 68%, and the Co(acac)₃-catalyzed one 40% of the reacted olefin into the epoxide. The cis/trans-epoxide ratio in the molybdenum-catalyzed co-oxidation was nearly 2 independent of the aldehyde/olefin ratio. In the non-catalyzed co-oxidation the cis/trans-epoxide ratio depends linearly on the aldehyde/olefin ratio (cis/trans E. = 0,58 + 0,90 n/n). From these dependences we can conclude that the homolytic mechanism of epoxide formation decreases and the polar mechanism (Priležaev-reaction) increases with increasing aldehyde/olefin ratio. Optimization of the epoxide yields according to a Box-Hunter experimental plan gave the following reaction conditions to yield 95% epoxide based on reacted olefin: 70°C, Δn_S/n = 0,49, n/n = 3,5 · 10⁻³, n/n = 0,53. The co-oxidation in the presence of other molybdenum catalysts of the chloro-nitrosyl-complex type and of the carbonyl-complex type as well as the co-oxidation with other aldehydes were studied, too.