Structural Aspects of P2-Type Na0.67Mn0.6Ni0.2Li0.2O2 (MNL) Stabilization by Lithium Defects as a Cathode Material for Sodium-Ion Batteries

A known strategy for improving the properties of layered oxide electrodes in sodium-ion batteries is the partial substitution of transition metals by Li. Herein, the role of Li as a defect and its impact on sodium storage in P2-Na_0.67Mn_0.6Ni_0.2Li_0.2O₂ is discussed. In tandem with electrochemical studies, the electronic and atomic structure are studied using solid-state NMR, operando XRD, and density functional theory (DFT). For the as-synthesized material, Li is located in comparable amounts within the sodium and the transition metal oxide (TMO) layers. Desodiation leads to a redistribution of Li ions within the crystal lattice. During charging, Li ions from the Na layer first migrate to the TMO layer before reversing their course at low Na contents. There is little change in the lattice parameters during charging/discharging, indicating stabilization of the P2 structure. This leads to a solid-solution type storage mechanism (sloping voltage profile) and hence excellent cycle life with a capacity of 110 mAh g^-1 after 100 cycles. In contrast, the Li-free compositions Na_0.67Mn_0.6Ni_0.4O₂ and Na_0.67Mn_0.8Ni_0.2O₂ show phase transitions and a stair-case voltage profile. The capacity is found to originate from mainly Ni³⁺/Ni⁴⁺ and O^2-/O^2-δ redox processes by DFT, although a small contribution from Mn⁴⁺/Mn⁵⁺ to the capacity cannot be excluded.     

Structural analysis and optimization of a tethered swept wing for airborne wind energy generation

In this paper, we present an aero‐structural model of a tethered swept wing for airborne wind energy generation. The carbon composite wing has neither fuselage nor actuated aerodynamic control surfaces and is controlled entirely from the ground using three separate tethers. The computational model is efficient enough to be used for weight optimisation at the initial design stage. The main load‐bearing wing component is a nontypical “D”‐shaped wing‐box, which is represented as a slender carbon composite shell and further idealised as a stack of two‐dimensional cross section models arranged along an anisotropic one‐dimensional beam model. This reduced 2+1D finite element model is then combined with a nonlinear vortex step method that determines the aerodynamic load. A bridle model is utilised to calculate the individual forces as a function of the aerodynamic load in the bridle lines that connect the main tether to the wing. The entire computational model is used to explore the influence of the bride on the D‐box structure. Considering a reference D‐box design along with a reference aerodynamic load case, the structural response is analysed for typical bridle configurations. Subsequently, an optimisation of the internal geometry and laminate fibre orientations is carried out using the structural computation models, for a fixed aerodynamic and bridle configuration. Aiming at a minimal weight of the wing structure, we find that for the typical load case of the system, an overall weight savings of approximately 20% can be achieved compared with the initial reference design.     

Assessment of Mixture and Eulerian Multiphase Models in Predicting the Thermo-Fluidic Transport Characteristics for Fly Ash-Water Slurry Flow in Straight Horizontal Pipeline

The thermo-fluidic transport characteristics of the fly ash–water slurry flow in a straight horizontal pipe are predicted by deploying two different multiphase modeling strategies, viz. the mixture and the Eulerian multiphase models. Comparisons between the two model predictions in terms of the pressure drop and heat transfer coefficient are done along with the comparisons between the single (water) and the two phase system (slurry). Spherical fly ash particles, with diameter of 13 µm for an average inflow velocity ranging from 1 to 5 m/s and particle concentrations within 0–40% by volume for each velocity are considered as the dispersed phase carried by the carrier phase water. Significant differences between the two model predictions can be observed both from the qualitative and quantitative perspectives. This finally leads to the appropriate choice of the multiphase model for predicting the thermo-fluidic transport characteristics in slurry flow.     

Quantitative pharmacophore models with inductive logic programming

Three-dimensional models, or pharmacophores, describing Euclidean constraints on the location on small molecules of functional groups (like hydrophobic groups, hydrogen acceptors and donors, etc.), are often used in drug design to describe the medicinal activity of potential drugs (or ‘ligands’). This medicinal activity is produced by interaction of the functional groups on the ligand with a binding site on a target protein. In identifying structure-activity relations of this kind there are three principal issues: (1) It is often difficult to “align” the ligands in order to identify common structural properties that may be responsible for activity; (2) Ligands in solution can adopt different shapes (or `conformations’) arising from torsional rotations about bonds. The 3-D molecular substructure is typically sought on one or more low-energy conformers; and (3) Pharmacophore models must, ideally, predict medicinal activity on some quantitative scale. It has been shown that the logical representation adopted by Inductive Logic Programming (ILP) naturally resolves many of the difficulties associated with the alignment and multi-conformation issues. However, the predictions of models constructed by ILP have hitherto only been nominal, predicting medicinal activity to be present or absent. In this paper, we investigate the construction of two kinds of quantitative pharmacophoric models with ILP: (a) Models that predict the probability that a ligand is “active”; and (b) Models that predict the actual medicinal activity of a ligand. Quantitative predictions are obtained by the utilising the following statistical procedures as background knowledge: logistic regression and naive Bayes, for probability prediction; linear and kernel regression, for activity prediction. The multi-conformation issue and, more generally, the relational representation used by ILP results in some special difficulties in the use of any statistical procedure. We present the principal issues and some solutions. Specifically, using data on the inhibition of the protease Thermolysin, we demonstrate that it is possible for an ILP program to construct good quantitative structure-activity models. We also comment on the relationship of this work to other recent developments in statistical relational learning. Editors: Tamás Horváth and Akihiro Yamamoto     

Graft copolymerization onto rubber. VII. Graft copolymerization of methyl methacrylate onto rubber using potassium peroxydisulfate catalyzed by silver ion

The graft copolymerization of methyl methacrylate onto natural rubber (NR) was carried out varying the concentration of monomer, initiator, thiourea, and silver nitrate over a wide range. The grafting reaction was temperature-dependent. From the Arrhenius plot, the overall energy of activation was computed. A suitable reaction scheme and rate expression for the rate of polymerization was suggested.     

Weak coin flipping with small bias

This paper presents a quantum protocol that demonstrates that weak coin flipping with bias ≈0.239, less than 1/4, is possible. A bias of 1/4 was the smallest known, and followed from the strong coin flipping protocol of Ambainis in [33rd STOC, 2001] (also proposed by Spekkens and Rudolph [Phys. Rev. A 65 (2002) 012310]). Protocols with yet smaller bias ≈0.207 have independently been discovered by Ambainis (2001) and Spekkens and Rudolph [Phys. Rev. Lett. 89 (2002) 227901]. We also present an alternative strong coin flipping protocol with bias 1/4 with analysis simpler than that of Ambainis [33rd STOC, 2001].     

Comparison of mass transfer efficiency in horizontal rotating packed beds and rotating biological contactors

In this study, the mass transfer efficiencies of a novel horizontal rotating packed (h‐RPB) bed and the conventional disc‐type rotating biological contactor (RBC) were studied at four speeds and seven submergences. Pall rings of two different sizes (25, 38 mm), superintalox saddles and a wiremesh spiral bundle were used as packings in the h‐RPB. Volumetric gas–liquid mass transfer coefficients were determined by unsteady state absorption of atmospheric oxygen in de‐aerated water. Power consumption per unit liquid volume has been found for all geometries tested. The oxygen transfer efficiency values for the h‐RPB were found to be 2–5 kg kWh^?1 and for the disc RBC were found to be 1–2 kg kWh^?1. The performance of the h‐RPB was also compared with other gas–liquid contactors such as surface aerators. The study proves that the h‐RPB is a energy efficient alternative to conventional contactors. Copyright © 2005 Society of Chemical Industry     

Influence of Hydroxypropyl Methylcellulose and of Manufacturing Technique on in Vitro Performance of Selected Antacids

Factors affecting the performance of antacids F-MA 11, dihydroxy aluminum aminoacetate, magaldrate and magnesium hydroxide were studied in vitro using Schaub's acid neutralization test, a modified Reheis reaction velocity test and the USP test. From the results obtained it was evident that type and combination of antacid, the adjuvants and formulation techniques used in preparation of antacids affect their performance. The USP preliminary antacid test and acid neutralization test are not optimal in vitro tests to evaluate in vitro onset and duration of action of antacids.