One Pot Synthesis of Octahydroquinazolinone Derivatives Using (Me (Im)<Superscript>12</Superscript>) H<Subscript>4</Subscript>CuPW<Subscript>11</Subscript>O<Subscript>39</Subscript> as a Surfactant Type Catalyst

This study is aimed at proposing a practical green procedure for the synthesis of octahydroquinazolinone derivatives using benzaldehyde, dimedone and urea under microwave irradiation in water. A surfactant type polyoxometalate-based organic–inorganic hybrid was able to efficiently catalyze this synthesis. The catalyst was prepared and characterized by Fourier transform infrared, UV–Vis, X-ray diffraction, and thermogravimetric analysis. The employed catalyst exerted a synergistic effect; the anion part acted as a catalyst while the cation part acted as a surfactant in order to increase the concentration of organic reactants in water. The main advantage of this method is its remarkable yield in short reaction periods, which results in the rendering of products with high purity. Moreover, this heterocatalyst is capable of being easily recovered and reused several times. The influences of reaction conditions were studied systematically, and a possible catalysis mechanism was proposed for understanding the highly efficient heterogeneous catalytic behavior.     

Hawking radiation of some black holes via the non-equilibrium Landauer transport model

Recently, Nation et al. confirmed that fluxes of Hawking radiation energy and entropy from a black hole can be regarded as a one-dimensional (1D) non-equilibrium Landauer transport process. Their work can be extended to background space-times with gauge potential. The result shows that the energy flux of charged particles, which is shown to be equal to the energy–momentum tensor flux, contains not only the contribution of thermal flux but also that of particle flux. It is found that the charge can also be transported by the 1D quantum channel. Moreover, the entropy production rate is also investigated, which is shown to be larger than the case without chemical potential.     

Numerical simulation for the temperature changing rule of the crude oil in a storage tank based on the wavelet finite element method

In order to study the temperature changing rule of the crude oil in the storage tank, the wavelet finite element method, the traditional finite element method and the test were used to carry out the numerical simulation. Firstly, the thermal wavelet finite element was put forward established based on thermal finite element theory and the wavelet theory. And the computational model and three boundary conditions were established. And then the temperature changing rule of the crude oil in the storage tank in 24 h for three boundary conditions was obtained by using three methods, and the results showed that the wavelet finite element method had advantages in the numerical analysis of the temperature changing rule of the crude oil in the storage. And then the temperature distribution rule of the crude oil in the storage tank under different conditions in 5 h was obtained. And the temperature changing mechanism of the crude oil was summarized finally.     

The importance of protonation and tautomerization in relative binding affinity prediction: a comparison of AMBER TI and Schrödinger FEP

In drug discovery, protonation states and tautomerization are easily overlooked. Through a Merck–Rutgers collaboration, this paper re-examined the initial settings and preparations for the Thermodynamic Integration (TI) calculation in AMBER Free-Energy Workflows, demonstrating the value of careful consideration of ligand protonation and tautomer state. Finally, promising results comparing AMBER TI and Schrödinger FEP+ are shown that should encourage others to explore the value of TI in routine Structure-based Drug Design.     

Electrocatalysis of oxygen reduction on multi-walled carbon nanotube supported copper and manganese phthalocyanines in alkaline media

Manganese phthalocyanine (MnPc) and copper phthalocyanine (CuPc)-modified electrodes were prepared using multi-walled carbon nanotubes (MWCNTs) as a support material. The catalyst materials were heat treated at four different temperatures to investigate the effect of pyrolysis on the oxygen reduction reaction (ORR) activity of these electrocatalysts. The MWCNT to metal phthalocyanine ratio was varied. Scanning electron microscopy (SEM) was employed to visualise the surface morphology of the electrodes and the x-ray photoelectron spectroscopic (XPS) study was carried out to analyse the surface composition of the most active catalyst materials. The ORR was studied in 0.1 M KOH solution employing the rotating disk electrode (RDE) method. Glassy carbon (GC) electrodes were modified with carbon nanotube-supported metal phthalocyanine catalysts using Tokuyama AS-4 ionomer. The RDE results revealed that the highest electrocatalytic activity for ORR was achieved upon heat treatment at 800 °C. CuPc-derived catalyst demonstrated lower catalytic activity as compared to the MnPc-derived counterpart, which is in good agreement with previous literature, whereas the activity of MnPc-based catalyst was higher than that reported earlier.     

Comparison of standard addition and conventional isotope dilution mass spectrometry for the quantification of endogenous progesterone in milk

In this study, a standard addition–isotope dilution mass spectrometry (SA-IDMS) method for quantification of endogenous progesterone in milk has been described. The method validation results, linearity, limits of detection and quantification, recovery and uncertainty were fit for the purpose of assigning reference mass fractions to proficiency testing schemes. The developed technique was compared to the isotope dilution mass spectrometry (IDMS) method already existing in the laboratory. Analytical results of two milk samples were (1.377 ± 0.048) μg/kg and (4.457 ± 0.155) μg/kg by SA-ID-LC/MS method, while the results were (1.355 ± 0.019) μg/kg and (4.359 ± 0.059) μg/kg by ID-LC/MS, respectively. Since SA-IDMS was an effective quantitative method that overcame matrix effect, similar quantitative results from IDMS and SA-IDMS indicated that the quantification of progesterone in milk was barely influenced by matrix. Both IDMS and SA-IDMS could be used to assign reference mass fractions to progesterone in milk inter-laboratory proficiency testing schemes.