Onset of Buoyancy-driven Instability in Porous Media Melted from Below

When a nonhomogeneous solid is melting from below, convection may be induced in a thermally–unstable melt layer. In this study, the onset of buoyancy-driven convection during time-dependent melting is investigated by using similarly transformed disturbance equations. The critical Darcy–Rayleigh numbers based on the melt-layer thickness, Ra _H,c, are found numerically for various conditions. For small superheats, the present predictions show that Ra _H,c is located between 27.1 and 4π ² and it approaches the well-known results of the original Horton–Rogers–Lapwood problem. However, for high superheats, it is dependent on the phase change rate λ and the relation of Ra _H,c λ = 25.89 is shown.     

Theory of direct-interband-transition line shapes based on Mori’s method

Summary A theory of direct interband optical transitions in the electronphonon system is introduced on the basis of the Kubo formalism and by using Mori’s method of calculation. The line shape functions are introduced in two different ways and are compared with those obtained by Choi and Chung based on Argyres and Sigel’s projection technique.

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Riassunto S’introduce una teoria delle transizioni ottiche dirette d’interbanda nei sistemi elettronefonone sulla base del formalismo di Kubo e usando il metodo di calcolo di Mori. Le funzioni di forma della linea s’introducono in due diversi modi e sono paragonate a quelle ottenute da Choi e Chung basate sulla tecnica di proiezione di Argyres e Sigel.

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Резюме Развивается теория прямых межзонных оптических переходов в электрон-фононных системах на основе формализма Кубо и, используя метод вычислений Мори. Выводятся функции для форм линий двумя различными способами. Полученные результаты сравниваются с результатами Чоя и Чунга, которые основаны на технике проектирования Аргиреса и Сигеля.

     

Determination of alkali and halide monovalent ion parameters for use in explicitly solvated biomolecular simulations

Alkali (Li(+), Na(+), K(+), Rb(+), and Cs(+)) and halide (F(-), Cl(-), Br(-), and I(-)) ions play an important role in many biological phenomena, roles that range from stabilization of biomolecular structure, to influence on biomolecular dynamics, to key physiological influence on homeostasis and signaling. To properly model ionic interaction and stability in atomistic simulations of biomolecular structure, dynamics, folding, catalysis, and function, an accurate model or representation of the monovalent ions is critically necessary. A good model needs to simultaneously reproduce many properties of ions, including their structure, dynamics, solvation, and moreover both the interactions of these ions with each other in the crystal and in solution and the interactions of ions with other molecules. At present, the best force fields for biomolecules employ a simple additive, nonpolarizable, and pairwise potential for atomic interaction. In this work, we describe our efforts to build better models of the monovalent ions within the pairwise Coulombic and 6-12 Lennard-Jones framework, where the models are tuned to balance crystal and solution properties in Ewald simulations with specific choices of well-known water models. Although it has been clearly demonstrated that truly accurate treatments of ions will require inclusion of nonadditivity and polarizability (particularly with the anions) and ultimately even a quantum mechanical treatment, our goal was to simply push the limits of the additive treatments to see if a balanced model could be created. The applied methodology is general and can be extended to other ions and to polarizable force-field models. Our starting point centered on observations from long simulations of biomolecules in salt solution with the AMBER force fields where salt crystals formed well below their solubility limit. The likely cause of the artifact in the AMBER parameters relates to the naive mixing of the Smith and Dang chloride parameters with AMBER-adapted Aqvist cation parameters. To provide a more appropriate balance, we reoptimized the parameters of the Lennard-Jones potential for the ions and specific choices of water models. To validate and optimize the parameters, we calculated hydration free energies of the solvated ions and also lattice energies (LE) and lattice constants (LC) of alkali halide salt crystals. This is the first effort that systematically scans across the Lennard-Jones space (well depth and radius) while balancing ion properties like LE and LC across all pair combinations of the alkali ions and halide ions. The optimization across the entire monovalent series avoids systematic deviations. The ion parameters developed, optimized, and characterized were targeted for use with some of the most commonly used rigid and nonpolarizable water models, specifically TIP3P, TIP4P EW, and SPC/E. In addition to well reproducing the solution and crystal properties, the new ion parameters well reproduce binding energies of the ions to water and the radii of the first hydration shells.     

Metal‐Free Hydrosilylation Polymerization by Borane Catalyst

The first example of metal‐free hydrosilylation polymerization between dienes and disilanes is developed by using a borane catalyst, B(C₆F₅)₃ to replace precious transition‐metal‐based systems. Under the easy‐to‐handle and mild conditions, a step‐growth polymerization of two readily available diene and disilane units was achieved with high degrees of polymerization. Various combinations of dienes and disilanes produced polycarbosilanes with a broad range of structures and properties.     

Application of a continued-fraction-based theory to magneto-optical intraband transition in GaAs and CdS

The quantum theory of intraband magneto-optical transition in semiconductors introduced previously in terms of continued-fraction-based power-series-expansion technique is reviewed in connection with examination of temperature- and dimensional-dependence of the width in GaAs and CdS in which piezoelectric scattering is dominant. With the same values of the piezoelectric coupling constant K and the expansion parameter the width in two-dimensions increases with temperature as in three-dimensions. Furthermore, the width becomes smaller uniformly as the dimension is reduced in the direction of static magnetic field in the quantum limit, which is physical. Therefore, the continued-fraction-based theory gives quite good interpretation of the acoustic phonon scattering in the quantum limit.     

Cubic interactions of massless higher spins in (A)dS: Metric-like approach

Cubic interactions of higher-spin gauge fields in (A)d_Sd$(A)d{S}_d$ are studied in the metric-like approach. Making use of the traceless and transverse constraints together with the ambient-space formalism, all consistent parity-invariant cubic vertices are obtained for d?4$d?4$ in a closed form pointing out the key role of their flat-space counterparts.     

Potential of Ramalin and Its Derivatives for the Treatment of Alzheimer’s Disease

The pathogenesis of Alzheimer’s disease (AD) is still unclear, and presently there is no cure for the disease that can be used for its treatment or to stop its progression. Here, we investigated the therapeutic potential of ramalin (isolated from the Antarctic lichen, Ramalina terebrata), which exhibits various physiological activities, in AD. Specifically, derivatives were synthesized based on the structure of ramalin, which has a strong antioxidant effect, BACE-1 inhibition activity, and anti-inflammatory effects. Therefore, ramalin and its derivatives exhibit activity against multiple targets associated with AD and can serve as potential therapeutic agents for the disease.     

Identification of Potential Anti-Neuroinflammatory Inhibitors from Antarctic Fungal Strain Aspergillus sp. SF-7402 via Regulating the NF-κB Signaling Pathway in Microglia

Microglia play a significant role in immune defense and tissue repair in the central nervous system (CNS). Microglial activation and the resulting neuroinflammation play a key role in the pathogenesis of neurodegenerative disorders. Recently, inflammation reduction strategies in neurodegenerative diseases have attracted increasing attention. Herein, we discovered and evaluated the anti-neuroinflammatory potential of compounds from the Antarctic fungi strain Aspergillus sp. SF-7402 in lipopolysaccharide (LPS)-stimulated BV2 cells. Four metabolites were isolated from the fungi through chemical investigations, namely, 5-methoxysterigmatocystin (1), sterigmatocystin (2), aversin (3), and 6,8-O-dimethylversicolorin A (4). Their chemical structures were elucidated by extensive spectroscopic analysis and HR-ESI-MS, as well as by comparison with those reported in literature. Anti-neuroinflammatory effects of the isolated metabolites were evaluated by measuring the production of nitric oxide (NO), tumor necrosis factor (TNF)-α, and interleukin (IL)-6 in LPS-activated microglia at non-cytotoxic concentrations. Sterigmatocystins (1 and 2) displayed significant effects on NO production and mild effects on TNF-α and IL-6 expression inhibition. The molecular mechanisms underlying this activity were investigated using Western blot analysis. Sterigmatocystin treatment inhibited NO production via downregulation of inducible nitric oxide synthase (iNOS) expression in LPS-stimulated BV2 cells. Additionally, sterigmatocystins reduced nuclear translocation of NF-κB. These results suggest that sterigmatocystins present in the fungal strain Aspergillus sp. are promising candidates for the treatment of neuroinflammatory diseases.