Semiclassical neutral atom as a reference system in density functional theory

We use the asymptotic expansions of the semiclassical neutral atom as a reference system in density functional theory to construct accurate generalized gradient approximations (GGAs) for the exchange-correlation and kinetic energies without any empiricism. These asymptotic functionals are among the most accurate GGAs for molecular systems, perform well for solid state, and overcome current GGA state of the art in frozen density embedding calculations. Our results also provide evidence for the conjointness conjecture between exchange and kinetic energies of atomic systems.     

Comparison between three measurement methods for characterizing the charge state of granular insulating materials

Surface potential decay method has been frequently used to characterize the charge state of insulating materials. The present paper aims at a critical evaluation of this method when used for the characterization of granular plastics, by comparing it with the electric field monitoring by means of non-contact vibrating probes, and with the measurement of the charge induced in a capacitive probe connected to a Coulomb-meter. The experiments were performed on corona-charged polyethylene, polycarbonate, polyamide, and acetyl – butadiene – styrene granular materials. The experimental results show that surface potential decays faster than the electric field or the charge measured with the capacitive probe. The dimensions of the probes and the capacitive coupling between them and the samples, may explain this difference. Part of the potential decay measured by the smaller-size probe of the electrostatic voltmeter is due to the surface conduction, while the measurements made with the larger-size electric field and capacitive probes are less affected by this phenomenon.     

On deformation of associative algebras and graph homology

Deformation theory of associative algebras and in particular of Poisson algebras is reviewed. The role of an “almost contraction” leading to a canonical solution of the corresponding Maurer–Cartan equation is noted. This role is reminiscent of the Homotopical Perturbation Lemma, with the infinitesimal deformation cocycle as “initiator.”Applied to star-products, we show how Moyal's formula can be obtained using such an almost contraction and conjecture that the “merger operation” provides a canonical solution at least in the case of linear Poisson structures.     

The Effect of the Reducing Sugars in the Synthesis of Visible-Light-Active Copper(I) Oxide Photocatalyst

In the present work, shape tailored Cu₂O microparticles were synthesized by changing the nature of the reducing agent and studied subsequently. d-(+)-glucose, d-(+)-fructose, d-(+)xylose, d-(+)-galactose, and d-(+)-arabinose were chosen as reducing agents due to their different reducing abilities. The morpho-structural characteristics were studied by X-ray diffraction (XRD), scanning electron microscopy (SEM), and diffuse reflectance spectroscopy (DRS), while their photocatalytic activity was evaluated by methyl orange degradation under visible light (120 min). The results show that the number of carbon atoms in the sugars affect the morphology and particle size (from 250 nm to 1.2 µm), and differences in their degree of crystallinity and photocatalytic activity were also found. The highest activity was observed when glucose was used as the reducing agent.     

Quasi-boundedness and subtractivity; Applications to excessive measures

We study the quasi-boundedness and subtractivity in a general frame of cones of potentials (more precisely in H-cones). Particularly we show that the subtractive elements are strongly related to the existence of recurrent balayages. In the special case of excessive measures we improve results of P. J. Fitzsimmons and R. K. Getoor from [13], obtained with probabilistic methods.     

Soy protein–nanocellulose composite aerogels

Organic aerogels based on two important and widely abundant renewable resources, soy proteins (SP) and nanofibrillar cellulose (NFC) are developed from precursor aqueous dispersions and a facile method conducive of channel- and defect-free systems after cooling and freeze-drying cycles that yielded apparent densities on the order of 0.1 g/cm³. NFC loading drives the internal morphology of the composite aerogels to transition from network- to fibrillar-like, with high density of interconnected cells. Composite aerogels with SP loadings as high as ca. 70 % display a compression modulus of 4.4 MPa very close to that obtained from reference, pure NFC aerogels. Thus, the high compression modulus of the composite system is not compromised as long as a relatively low amount of reinforcing NFC is present. The composite materials gain moisture (up to 5 %) in equilibrium with 50 % RH air, independent of SP content. Furthermore, their physical integrity is unchanged upon immersion in polar and non-polar solvents. Fast liquid sorption rates are observed in the case of composite aerogels in contact with hexane. In contrast, water sorption is modulated by the chemical composition of the aerogel, with an important contribution from swelling. The potential functionalities of the newly developed SP–NFC composite green materials can benefit from the reduced material cost and the chemical features brought about the amino acids present in SPs.     

The Inspiratory Maneuver: A Simple Method to Assess the Superficial Lamina Propria During Endoscopy

We describe a simple means of assessing the condition of the superficial lamina propria during endoscopy, which we use in our practice as an adjunct to careful stroboscopic examination. An intake of breath against partially adducted vocal folds serves to draw the mucosa inferomedially into the glottis, which reveals areas of diminished mobility, the relationship of mucosal lesions to deeper tissues of the vocal folds, and subtle submucosal lesions. This is possible because of the unique geometry of the glottis that renders the vector forces of airflow different at inspiration and expiration. Because the integrity of the superficial lamina propria is essential to healthy phonation, we have found the inspiratory maneuver useful across a wide variety of mucosal pathologic conditions.     

Effects of turn-structure on folding and entanglement in artificial molecular overhand knots

The length and constitution of spacers linking three 2,6-pyridinedicarboxamide units in a molecular strand influence the tightness of the resulting overhand (open-trefoil) knot that the strand folds into in the presence of lanthanide(iii) ions. The use of β-hairpin forming motifs as linkers enables a metal-coordinated pseudopeptide with a knotted tertiary structure to be generated. The resulting pseudopeptide knot has one of the highest backbone-to-crossing ratios (BCR)—a measure of knot tightness (a high value corresponding to looseness)—for a synthetic molecular knot to date. Preorganization in the crossing-free turn section of the knot affects aromatic stacking interactions close to the crossing region. The metal-coordinated pseudopeptide knot is compared to overhand knots with other linkers of varying tightness and turn preorganization, and the entangled architectures characterized by NMR spectroscopy, ESI-MS, CD spectroscopy and, in one case, X-ray crystallography. The results show how it is possible to program specific conformational properties into different key regions of synthetic molecular knots, opening the way to systems where knotting can be systematically incorporated into peptide-like chains through design.

Spacers linking 2,6-pyridinedicarboxamide units influence the tightness of the corresponding lanthanide-coordinated overhand knot. β-Hairpin forming motifs generate a metal-coordinated pseudopeptide with a knotted tertiary structure.