Assessment of Lewis-Acidic Surface Sites Using Tetrahydrofuran as a Suitable and Smart Probe Molecule

Measuring the Lewis-acidic surface sites in catalysis is problematic when the material‘s surface area is very low (S_BET ≤1 m² ⋅ g⁻¹). For the first time, a quantitative assessment of total acidic surface sites of very small surface area catalysts (MoO₃ as pure and mixed with 5–30 % CdO (wt/wt), as well as CdO for comparison) was performed using a smart new probe molecule, tetrahydrofuran (THF). The results were nearly identical compared to using another commonly used probe molecule, pyridine. This audition is based on the limited values of the surface area of these samples that likely require a relatively moderate basic molecule as THF with pK_b=16.08, rather than strong basic molecules such as NH₃ (pK_b=4.75) or pyridine (pK_b=8.77). We propose mechanisms for the interaction of vapour phase molecules of THF with the Lewis-cationic Mo and Cd atoms of these catalysts. Besides, dehydration of isopropyl alcohol was used as a probe reaction to investigate the catalytic activity of these catalysts to further support our findings in the case of THF in a temperature range of 175–300 °C. A good agreement between the obtained data of sample MoO₃-10 % CdO, which is characterised by the highest surface area value, the population of Lewis-acidic sites and % selectivity of propylene at all the applied reaction temperatures was found.     

Identification of Potential SARS-CoV-2 Main Protease and Spike Protein Inhibitors from the Genus Aloe: An In Silico Study for Drug Development

Severe acute respiratory syndrome coronavirus (SARS-CoV-2) disease is a global rapidly spreading virus showing very high rates of complications and mortality. Till now, there is no effective specific treatment for the disease. Aloe is a rich source of isolated phytoconstituents that have an enormous range of biological activities. Since there are no available experimental techniques to examine these compounds for antiviral activity against SARS-CoV-2, we employed an in silico approach involving molecular docking, dynamics simulation, and binding free energy calculation using SARS-CoV-2 essential proteins as main protease and spike protein to identify lead compounds from Aloe that may help in novel drug discovery. Results retrieved from docking and molecular dynamics simulation suggested a number of promising inhibitors from Aloe. Root mean square deviation (RMSD) and root mean square fluctuation (RMSF) calculations indicated that compounds 132, 134, and 159 were the best scoring compounds against main protease, while compounds 115, 120, and 131 were the best scoring ones against spike glycoprotein. Compounds 120 and 131 were able to achieve significant stability and binding free energies during molecular dynamics simulation. In addition, the highest scoring compounds were investigated for their pharmacokinetic properties and drug-likeness. The Aloe compounds are promising active phytoconstituents for drug development for SARS-CoV-2.     

Study of a cysteine derivative as a corrosion inhibitor for carbon steel in phosphoric acid solution

Inhibition of corrosion of carbon steel in phosphoric acid solution by use of l-cysteine methyl ester hydrochloride has been investigated by measurement of weight loss and use of electrochemical methods. The efficiency of inhibition was increased by increasing the concentration of the inhibitor and reduced by increasing the temperature. Polarization studies revealed that this compound behaves as mixed-type inhibitor. Electrochemical impedance spectroscopy showed that dissolution of the steel occurs as a result of charge-transfer. Adsorption of the inhibitor obeyed the Langmuir adsorption isotherm. Kinetic and thermodynamic data were calculated and are discussed.     

Study of the usability of sinusoidal function heat flux based on enthalpy-porosity technique for PCM-related applications

Journal of Thermal Analysis and Calorimetry - The present study summarizes a two-dimensional (2D) numerical simulation of a phase change material (PCM) melting/solidification processes in a square...     

Experimental determination of the helicoidal electric field inside a twisted mesophase, in the selective reflection band

We consider the interface between a twisted birefringent mesophase and an isotropic medium. In the selective reflection band, when illuminated at normal incidence, the interface creates a coupling between the located dielectric reflection and the spread selective reflection. This coupling enables experimental measurement of the standing electric field orientation inside the liquid crystal.     

Nonlinear mathematical model of pulsed-therapy of heterogeneous tumors

In this paper, we deal with a nonlinear impulsive differential equations modelling the chemotherapy of a heterogeneous tumor. We consider the case of several drugs with instantaneous effects. We take into account the interactions between sensitive cells and drug resistant cells. We are interested in the stability of the disease. We also study the loss of stability and the bifurcation of nontrivial solutions.     

Life Prediction of FRP Composites by a Direct Method

A direct computational approach for lifetime prediction of fibre-reinforced polymer (FRP) composites is presented. The approach is based on a direct method which allows predicting the fatigue life from the stabilised damage state. The classical direct method is generalised to the case of coupled plasticity with damage mechanics of the UD-FRP composite materials [1]. The constitutive model is based on a continuous damage meso-scale approach [2]. By analysing damage variables and thermodynamical forces associated with damage at the stabilised state, fatigue life prediction law is proposed as a power law function of stabilised thermodynamic forces. The obtained numerical results have been validated by experimental test results on standard glass-fibre/epoxy angle-ply and cross-ply laminate plates. The proposed approach could serve as a useful tool for the design of FRP composites. (© 2014 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

On van der Pol's equation

Summary The family of trajectories (in the phase plane) of van der Pol's equation is a one parameter family of curves; no explicit analytical expression for it is known. The same is true for the orthogonal trajectories of this family. The differential equation of the orthogonal curves is solved here exactly in terms of modified Bessel functions. Two curves of the orthogonal family are found to be especially simple, and a graph is given which would permit plotting the solutions of van der Pol's equation with an accuracy higher than that attainable with the usual methods.     

On the problem of interfacial damage in fibre-reinforced composites under variable loads

In this paper, the theoretical background for the failure analysis of fibre-reinforced composites under variable repeated loads in the framework of direct methods is presented. It is based on a local shakedown analysis in a representative volume element of the composite and the use of averaging techniques to study the influence of each component (matrix, fibre and interface) on the macroscopic response of such composite.     

Validation of averaged equations for thermal vibrational convection in near-critical fluidsValidation d'équations moyennées pour l'étude de la convection vibrationnelle dans les fluides supercritiques.

Within an averaging approach, the governing equations and effective boundary conditions describing both the average and pulsation motion of a near-critical fluid subjected to high-frequency vibrations are obtained. Vibrations induce the non-homogeneities in average temperature. Owing to these non-homogeneities, the average flows can be generated even in isothermal cavity under weightlessness. These flows are examined for 1D and 2D configurations. The direct numerical simulations fulfilled earlier confirm the averaged model, we obtain the same flow structures by essentially smaller requirements for computational time. To cite this article: A.Vorobev et al., C. R. Mecanique 332 (2004).