双向流固耦合作用下狭窄左冠状动脉内两相血流分析

基于血流与血管壁间双向流固耦合作用,将血液设为两相流体,运用计算流体力学方法对左冠状动脉内血流进行瞬态数值模拟.研究了一个心动周期内典型时刻下左冠状动脉内血流分布特性,并与Newton(牛顿)血液和两相血液模型对比,分析了两相血液和流固耦合作用对血流特性的影响.结果表明,左冠状动脉左回旋支远段和钝缘支近心端外侧分布了低速涡流区,该区域内壁面切应力和红细胞体积分数均较小,为动脉粥样硬化的形成与发展提供了合适的生理环境.左冠状动脉分叉处管壁形变量较大,引起管壁内膜功能发生紊乱,促进了粥样硬化斑块的形成.3种血液模型对比可知,红细胞的流动特性对血流速度及壁面切应力等血流动力学特性影响较大,双向流固耦合模型更符合真实的血液流动情况.     

Reaction of Red Phosphorus with Allylbenzene in Superbasic System KOH-DMSO

Abstract

Red phosphorus reacts with allylbenzene in the superbase system KOH-DMSO (130°C, 3 h, Ar) to give a mixture of bis(1-methyl-2-phenylethyl)phosphane (1), bis(1-methyl-2-phenylethyl)phosphane oxide (2), and 1-methyl-2-phenylethylphosphinic acid (3). Secondary phosphane oxide 2 and phosphinic acid 3 have been isolated from this mixture in 35% and 32% yield, respectively. Microwave activation of the reaction (200 W, 30 min) affords secondary phosphane 1 as the main product in 48% yield.

GRAPHICAL ABSTRACT      

Room Temperature Phosphorescence of 1-Bromo-4-(bromoacetyl)naphthalene Induced by Sodium Deoxycholate

Sodium deoxycholate (NaDOC) can induce 1-bromo-4-(bromoacetyl)naphthalene (BBAN) to undergo strong room temperature phosphorescence (RTP) without the removal of dissolved oxygen from the solution. RTP spectra, phosphorescence polarization and ¹³C NMR results, along with the molecular modeling calculations, supported the conclusion that BBAN molecule was combined in a sandwich with two NaDOC molecules by a “back-to-back” hydrophobic interaction arising from the apolar faces of the NaDOC molecules, which provided BBAN with a rigid enough microenvironment to produce RTP.     

Novel Effectively Carbonaceous and Sulfurated Hydrogen Corrosion Inhibitors on the Basis of Organosulfurphosphorus Compounds

Abstract

Novel ammonium salts of O,O-dialkyl dithiophosphoric acids were obtained by one-pot synthesis from white phosphorus, elemental sulfur, industrial alcohols or phenols, and amines. Long-chain S-alkyl O,O-dialkyldithiophosphonates were prepared by the reaction of red phosphorus with elemental sulfur, alcohols, and the cheap industrial fractions of С₁₆–С₁₈ and С₂₀–С₂₆ of higher α-olefins in the presence of Lewis acid catalyst. The dithiophosphates obtained possess the high anticorrosion activities toward mild steel.     

Screening of anti-inflammatory and antioxidant potential of functionalized tetrahydrocarbazole linked 1,2-diazoles and their docking studies

Inflammatory diseases are associated with life-threatening syndromes like hepatitis, cancer, and trauma injury while some decrease the quality of life such as rheumatism, arthritis, and tuberculosis. 1,2-Diazoles (pyrazolines) play a vital role in COX-2 inhibition thus dinitro-tetrahydrocarbazole linked pyrazolines have been synthesized and endeavor to screen for anti-inflammatory, antioxidant and molecular docking studies. For this purpose, 6,8-dinitro-acetyl-2,3,4,9-tetrahydrocarbazole (I), aromatic aldehydes (IIa-e) and hydrazines (IIIa-b) were combined via multicomponent reaction approach under the influence of microwave irradiations to afford pyrazolines (1–10). All new molecules were screened for in vitro anti-inflammatory activity by human red blood cells membrane stabilization, antioxidant potential by2,2-diphenyl-1-picrylhydrazyl,2,2´-azinobis (3-ethylbenzo thiazoline)-6-sulphonic acid, lipid peroxidation, and total antioxidant capacity assays along with cytotoxicity by brine shrimp lethality assay. Molecular docking was performed by using the Auto Dock program. Both disubstituted and trisubstituted diazoles showed excellent membrane stabilizing effects, (91.89 % and 77 %, respectively). The presence of phenol, furan, thiocarbamide, and chloro-moieties have the most prominent effect. Toxicity results indicated that compounds were less toxic at the tested dose (0.1 mg/ml). The antioxidant study showed that compound 2 was more active showing low IC₅₀ values (32.2 and 39.2 µg/ml) in DPPH and total phenolic contents assays respectively. Compound 3 (44.0 µg/ml) showed the highest potential assay in ABTS radical neutralization assay while compound 7 (65.0 µg/ml) showed maximum potential in lipid peroxidation. All diazoles (1–10) were screened for in vitro anti-inflammatory potential where disubstituted diazoles were found better than trisubstituted analogs and exhibited significant antioxidant potential. Molecular docking of diazoles showed a good correlation of their anti-inflammatory activity with p38α MAPK, COX-2, and 5-LOX enzymes that are molecular therapeutic targets of inflammation.     

Optimized adsorption and effective disposal of Congo red dye from wastewater: Hydrothermal fabrication of MgAl-LDH nanohydrotalcite-like materials

The effectiveness of Congo red (CR) adsorption from aqueous solutions onto MgAl-layered double hydroxide (MgAl-LDH) nanosorbents was examined in this study. MgAl-LDH was synthesized using the hydrothermal method, and physicochemical characterization was performed via powdered X-ray diffraction, high-resolution transmission electron microscopy, Fourier transform infrared analysis, and zeta potential measurements. For optimum adsorption of CR onto the synthesized MgAl-LDH nanosorbent, the adsorption process was employed in batch experiments. Adsorption parameters, such as the adsorbent dosage, solution pH, contact time, and initial adsorbate concentration, vary with the adsorption kinetics and isotherm mechanism. The results of the batch experiments indicated rapid adsorption of CR dye from aqueous solutions onto MgAl-LDH during the first 30 min until equilibrium was achieved at 180 min with a dye concentration of 50 mg/100 mL and MgAl-LDH adsorbent dosage of 0.05 g. The experimental adsorption data fit adequately with the monolayer coverage under the Langmuir isotherm model (R² = 0.9792), and showed the best fit with the pseudo-second-order kinetic model (R² = 0.996). The change in zeta potential confirmed the effective adsorption interaction between the positively charged MgAl-LDH and the negatively charged CR molecules with electrostatic interactions. This work is distinguished by the successful hydrothermal preparation of MgAl-LDH in the form of homogenous nanoscale particles (～100 nm). The prepared MgAl-LDH showed a high adsorption capacity toward anionic CR dye with a maximum adsorption capacity of 769.23 mg/g. This capacity is higher than those reported for other adsorbents in previous research.     

Phosphorescent Bimetallic C^C* Platinum(ii) Complexes with Bridging Substituted Diphenylformamidinates

A series of phosphorescent bimetallic platinum(II) complexes is presented, which were synthesized by the combination of bidentate cyclometalated N-heterocyclic carbene ligands and different bridging diphenylformamidinates. The complexes were characterized by standard techniques and additionally two solid-state structures could be obtained. Photoluminescence measurements revealed the strong emissive behavior of the compounds with quantum yields of up to 90 % and emission lifetimes of approx. 2 μs. The effect of the substitution pattern in the bridging ligands on the structural and photophysical properties of the complexes was examined in detail and rationalized by density functional theory calculations (PBE0/6-311G*).     

美丽红色胭脂 魅力红色化学*

介绍了中国胭脂的演变简史,以化学视角对胭脂的发展进行分类:无机胭脂、有机胭脂(天然植物胭脂、有机合成类胭脂)等。进行模拟实验研究,探究胭脂制作工艺流程,分析胭脂中红色物质的成分和显色机制。阐述每个阶段胭脂的不足之处,科普胭脂中的红色化学知识,体会化学对美和健康的重要意义,感受化学的无穷魅力。     

Removal of Anionic Dyes from Aqueous Solution with Layered Cationic Aluminum Oxyhydroxide

It is highly desired yet challenged to find an adsorbent with low cost and excellent performance in the removal of organic dyes from aqueous solution. Here we reported that a layered cationic aluminum oxyhydroxide material hydrothermally synthesized from the low-cost source materials of AlCl₃∙6H₂O, CaO and H₂O, known as JU-111, can meet such criterion in removing methyl orange(MO) and Congo red(CR). JU-111 shows fast adsorption kinetics[especially for CR(15 s)] and high adsorption capacity(MO:>1000 mg/g; CR:>2900 mg/g), surpassing most of the reported adsorbents. Comprehensive characterizations of the adsorption process of MO and CR revealed that both adsorptions were achieved via the anion exchange process. The characteristics of extremely low cost and excellent performance render JU-111 great potential in the practical applications in the removal of anionic dyes.     

A simple method for removal of toxic dyes such as Brilliant Green and Acid Red from the aquatic environment using Halloysite nanoclay

This project explains an easy, simple and eco-friendly method to remove some toxic dyes like Brilliant Green and Acid Red from aquatic solution by technique of solid-phase extraction that uses Halloysite nanoclay eco-friendly solid phase as absorbent surface for adsorption of dye. The physical properties of the HNC such as scanning electron microscopy, transmission electron microscope, X-ray diffraction, Fourier transform infrared spectroscopy, and surface area analysis were studied. The best conditions like pH of the solution, HNC weight, contact shaking time, the temperature of the solution, and ionic strength were investigated for removal effectiveness. The experimental data of the adsorption process showed that HNC can remove most of the dyes within 30 min, with an adsorption capacity of 12.5 mg/g for A.R dye and 13.9 mg/g for B.G dye on HNC solid phase at optimum conditions. The removal process of dyes on HNC was studied kinetically and thermodynamically, and the data confirms that the pseudo-second-order kinetic model was able to describe the adsorption process. Thermodynamic data confirms the process was spontaneous andexothermic in nature for A.R dye, while was spontaneous and endothermic in nature for B.G dye. Finally, the effectiveness of HNC was inspected by removing dyes from three various real samples, and the results showed high performance in removing dyes on HNC for four consecutive cycles.