Pseudo-steady-state solutions for solidification in a wedge

Polubarinova-Kochina's analytical differential equation methodis used to determine the pseudo-steady-state solution to problemsinvolving the freezing (solidification) of wedges of liquidwhich are initially at their fusion temperature. In particular,we consider four distinct problems for wedges which are: freezingwith the same constant boundary temperature, freezing with thesame constant boundary heat fluxes, freezing with distinct constantboundary temperatures and freezing with distinct constant fluxesat the boundaries. For the last two problems, a Heun's differentialequation with an unknown singularity is derived, which in bothcases admits a particularly elegant simple solution for thespecial case when the wedge angle is . The moving boundariesobtained are shown pictorially.     

Design,synthesis, antitubercular and antibacterial activities of pyrrolo[3,2-b]pyridine-3-carboxamide linked 2-methoxypyridine derivatives and in silico docking studies

Abstract

A novel series pyrrolo[3,2-b]pyridine-3-carboxamide linked 2-methoxypyridine derivatives have been designed, synthesized and confirmed by FT-IR, ¹H NMR, ¹³C NMR, ¹⁹F NMR, MS, and elemental analysis. The synthesized compounds were screened for their antitubercular activity using microplate alamar blue assay method and antibacterial activity. Among the tested compounds, 4- fluorophenyl (8m), 4- chlorophenyl (8n) and 4-methoxyphenyl (8i) showed potent anti-TB activity (3.12?µg/mL) in comparison with reference drug, Pyrazinamide ((3.12?µg/mL). In addition, all compounds were docked into DprE1 (PDB code: 4KW5) to explore their binding interactions at the active site. The compounds exhibited essential key interactions as that of reported DprE1 inhibitors and hence, the synthesized compounds may be considered as molecular scaffolds for antitubercular activity. Compounds, 4-chlorophenyl (8n) and 4-flurophenyl (8m) showed significant antibacterial activity against Escherichia coli and Staphylococcus aureus strains. In silico prediction of toxicities, druglikeness and drug score profiles of the tested compounds are promising.     

Accurate determination of the spin Hamiltonian parameters for Mn2+ ions in cubic ZnS nanocrystals by multifrequency EPR spectra analysis

Accurate determination of the spin Hamiltonian (SH) parameters, describing the electron paramagnetic resonance (EPR) spectra of paramagnetic impurity ions in wide band gap semiconductor nanocrystals, is essential for determining their localization and quantum properties. Here we present a procedure, based on publicly available software, for determining with higher accuracy the SH parameters of isolated Mn(2+) impurity ions in small cubic ZnS nanocrystals. The procedure, which can be applied to other cubic II-VI semiconductor nanocrystals as well, is based on the analysis of both low and high frequency EPR spectra with line shape simulation and fitting computing programs, which include the hyperfine forbidden transitions and line broadening effects. The difficulties, limitations and errors which can affect the accuracy in determining some of the SH parameters are also discussed.     

新型BrФnsted酸性离子液体的合成与表征

制备了五种对水稳定性好、带-SO3H官能团的磺酸类BrФnsted酸离子液体,用核磁共振(NMR)、红外光谱(IR)、电喷雾质谱(ESI-MS)、热重分析(TG)等表征手段对制备的离子液体进行了表征。结果表明,制备的离子液体与预期设计的结构一致,离子液体纯度大于95%;热重分析发现离子液体具有高的热稳定性和较宽的液态范围,其分解温度均高于300℃;五种离子液体均存在四种离子存在形式,H 可以单独以离子形式存在,并不是通常所认为的仅有两种离子存在形式。另外,研究了离子液体在常用溶剂中的溶解性,发现制备的离子液体易溶于水、甲醇,不溶于乙醚、甲苯和乙酸乙酯。     

Masses of S and P wave mesons and pseudoscalar decay constants using a confinement scheme

In the framework of relativistic harmonic confinement model for quarks and antiquarks, the masses of S- and P-wave mesons and pseudoscalar decay constants from light flavour to heavy flavour sectors are computed. The residual two-body Coulomb interaction and the spin-dependent interaction of the confined one gluon exchange effects (COGEP) such as spin-spin and spin-orbit interactions are perturbatively incorporated with the confinement energy to get the respective vector-pseudoscalar meson mass differences. Here we employ the same parametrization and model parameters as used in a recent study of low-lying hadron masses and leptonic decay widths. The results are being compared with the values obtained from other theoretical models and the experimental values.