Statistics of reaction progress variable and mixture fraction gradients of a pulverised coal jet flame using Direct Numerical Simulation data

The statistical behaviour of the variances, covariance and gradients of the reaction progress variable (c), and the mixture fraction (ξ) have been analysed in a pulverised coal jet flame using a three-dimensional carrier phase direct numerical simulation (DNS) dataset. It has been observed that the Favre-probability density functions (PDFs) of c and ξ can be parametrised by the standard β function. Furthermore, the log-normal distribution has been found to accurately represent |?c| and |?ξ|. It is also found that ?c and ?ξ remain aligned throughout the flame brush. Finally the joint PDF of |?c| and |?ξ| has been compared with the product of the PDF of |?c| and PDF of |?ξ| extracted from carrier phase DNS, and it has been found that |?c| and |?ξ| are not statistically independent in the case investigated.The bivariate log-normal distributions with and without correlation have also been considered, and the former is found to be in better agreement with the carrier phase DNS data.     

Abnormal Li diffusion in β-LiGa by the formation of defect complex

The diffusion coefficients of Li in the NaTl-type Li intermetallic compound of β-LiGa have been measured by using a short-lived radioactive diffusion tracer. As the tracer, the α-emitting radioisotope of ⁸Li delivered as the energetic and pulsed beam from Tokai Radioactive Ion Accelerator Complex (TRIAC) was implanted into the β-LiGa compounds with the composition in the range of about 43 to 54 at.% Li. By analyzing the time-dependent yields of the α-particles measured according to the repetition cycle of the beam, the tracer diffusion coefficients were extracted over the wide range of Li composition. Abnormal composition-dependence of Li diffusion coefficients in β-LiGa was observed; the stoichiometric β-LiGa showed the highest diffusivity of Li. By referring to the composition-dependent diffusivity of Li in the iso-structural β-LiAl and β-LiIn, we could identify the abnormal diffusion of Li in very Li-poor composition of β-LiGa. The anomaly has been discussed qualitatively in terms of the formation of defect complex and the interaction between the constitutional defects.     

Drug–tea polyphenol interaction

Propericiazine (PCZ) is an antipsychotic agent used for the treatment and the prevention of relapse of schizophrenia. We found that when an oral solution containing PCZ was mixed with a green tea drink, the residual content of PCZ was reduced by forming an insoluble complex between PCZ and tea polyphenol. In this study, the mechanism underlying the incompatibility of PCZ with green tea polyphenol (GTP) in the solution was clarified by isothermal titration microcalorimetry (ITC). Both solutions of 27.4 mM PCZ and 2.2 mM (?)-epigallocatechin gallate (EGCg), which is a main ingredient of GTP, were mixed and then PCZ in the filtrate was reduced to approximately 60 %. According to measurement at 298 K by ITC, PCZ formed an insoluble complex with EGCg at an associate constant (K) of 4.75 × 10² M^?1 exothermically, ΔH = ?40.0 kJ mol^?1. When (?)-epicatechin gallate (ECg) was used as the GTP, PCZ interacted with ECg with K and ΔH values of 3.74 × 10² M^?1 and ?22.1 kJ mol^?1, respectively. On the other hand, little heat of the reaction between PCZ and (?)-epigallocatechin or (?)-epicatechin was observed. The results indicated that the main reason for this incompatibility was the formation of an insoluble complex by PCZ and a gallate-type GTP such as EGCg and ECg in the aqueous solution.     

Excess enthalpies of binary mixtures of butylamines + propanols at 298.15 K

The molar excess enthalpies of eight systems of butylamines + propanols were determined at 298.15 K using a twin-microcalorimeter. All excess enthalpies were exothermic and large. An equilibrium constant K ₁ expressed in terms of mole fractions and standard thermodynamic properties of formation (Δ_f H, Δ_f G, Δ_f S) of 1:1 complex were evaluated by ideal mixtures of monomeric molecules and their associated complexes. Concentration dependence of the FT-Raman spectrum showed systematic changes of bands. Spectroscopic considerations based on this and ab initio calculations on molecules were performed at the Mp2/6-311G(d,p) level of theory. Interaction energies between butylamine and propanol were calculated by the supermolecular and NBO methods. The results were discussed with previous results to clarify the steric and positional effect of the amino and hydroxyl group.     

Polymer-Supported Bases. 10. Synthesis of Phosphatidylcholines Using Polymer-Supported or Free Acylimidazoles

Dipalmitoylphosphatidylcholine was synthesized in a good yield by the reaction of L-α-glycerophosphorylcholine with 1-palmitoylimidazole in the presence of DBU. Polymer-supported 1-palmitoylimidazole moiety also could be used as the acylating reagent, though the yield of the choline was moderate.     

Synthesis of Pyrrolophenanthridine Alkaloids Based on C(sp3)H and C(sp2)H Functionalization Reactions

Assoanine, pratosine, hippadine, and dehydroanhydrolycorine belong to the pyrrolophenanthridine family of alkaloids, which are isolated from plants of the Amaryllidaceae species. Structurally, these alkaloids are characterized by a tetracyclic skeleton that contains a biaryl moiety and an indole core, and compounds belonging to this class have received considerable interest from researchers in a number of fields because of their biological properties and the challenges associated with their synthesis. Herein, a strategy for the total synthesis of these alkaloids by using C? H activation chemistry is described. The tetracyclic skeleton was constructed in a stepwise manner by C(sp³)? H functionalization followed by a Catellani reaction, including C(sp²)? H functionalization. A one‐pot reaction involving both C(sp³)? H and C(sp²)? H functionalization was also attempted. This newly developed strategy is suitable for the facile preparation of various analogues because it uses simple starting materials and does not require protecting groups.     

Enhancement of Solar Hydrogen Evolution from Water by Surface Modification with CdS and TiO2 on Porous CuInS2 Photocathodes Prepared by an Electrodeposition–Sulfurization Method

Porous films of p‐type CuInS₂, prepared by sulfurization of electrodeposited metals, are surface‐modified with thin layers of CdS and TiO₂. This specific porous electrode evolved H₂ from photoelectrochemical water reduction under simulated sunlight. Modification with thin n‐type CdS and TiO₂ layers significantly increased the cathodic photocurrent and onset potential through the formation of a p–n junction on the surface. The modified photocathodes showed a relatively high efficiency and stable H₂ production under the present reaction conditions.     

New analytical method for the study of the metabolism of gentiopicroside in rats after oral administration by LC–TOF‐MS following picolinoyl derivatization

The metabolism of gentiopicroside (GPS) in vivo was studied for the first time by LC–MS following picolinoyl derivatization. Incubation of erythrocentaurin, one of the main in vitro metabolites of GPS by intestinal bacteria, with liver microsome indicated that GPS might be metabolized to a final metabolite 3,4‐dihydro‐5‐(hydroxymethyl)isochroman‐1‐one (HMIO) in vivo. After hydrolysis with sulfatase, HMIO was successfully detected in rat plasma after oral administration of GPS by LC–MS following picolinoyl derivatization. 4‐Methoxyphenyl methanol was used as an internal standard to quantify HMIO in rat plasma. A metabolic pathway of GPS in rats is proposed. The monoterpene compound GPS was found to be metabolized to dihydroisocoumarin, which may be responsible for the pharmacological effect of GPS.