Preliminary Structural Data Revealed That the SARS-CoV-2 B.1.617 Variant's RBD Binds to ACE2 Receptor Stronger Than the Wild Type to Enhance the Infectivity

The evolution of new SARS-CoV-2 variants around the globe has made the COVID-19 pandemic more worrisome, further pressuring the health care system and immunity. Novel variations that are unique to the receptor-binding motif (RBM) of the receptor-binding domain (RBD) spike glycoprotein, i. e. L452R-E484Q, may play a different role in the B.1.617 (also known as G/452R.V3) variant's pathogenicity and better survival compared to the wild type. Therefore, a thorough analysis is needed to understand the impact of these mutations on binding with host receptor (RBD) and to guide new therapeutics development. In this study, we used structural and biomolecular simulation techniques to explore the impact of specific mutations (L452R-E484Q) in the B.1.617 variant on the binding of RBD to the host receptor ACE2. Our analysis revealed that the B.1.617 variant possesses different dynamic behaviours by altering dynamic-stability, residual flexibility and structural compactness. Moreover, the new variant had altered the bonding network and structural-dynamics properties significantly. MM/GBSA technique was used, which further established the binding differences between the wild type and B.1.617 variant. In conclusion, this study provides a strong impetus to develop novel drugs against the new SARS-CoV-2 variants.     

Mechanical and viscoelastic properties of polyethylene-based microfibrillated composites from 100% recycled resources

In this study, recycled polyethylene (rPE) based microfibrillated composites (MFCs) were developed while incorporating recycled poly(ethylene terephthalate) (rPET) and recycled polyamide 6 (rPA) as the reinforcing fibrillar phases at a given weight ratio of 80 wt% (rPE)/20 wt% (rPET or rPA). The blends were first melt processed using a twin-screw extruder. The extrudates were then cold stretched at a drawing ratio of 2.5 to form rPET and rPA fibrillar structures. Next, the pelletized drawn samples were injection molded at the barrel temperatures below the melting temperatures of rPET and rPA. The tensile, three-point bending, impact strength, dynamic thermomechanical, and rheological properties of the fabricated MFCs were analyzed. The effects of injection molding barrel temperature (i.e., 150°C and 190°C) and extrusion melt processing temperature (i.e., 250°C and 275°C) on the generated fibrillar structure and the resultant properties were explored. A strong correlation between the fibrillar morphology and the mechanical properties with the extrusion and injection molding temperatures was observed. Moreover, the ethylene/n-butyl acrylate/glycidyl methacrylate (EnBAGMA) terpolymer and maleic anhydride grafted PE (MAH-g-PE) were, respectively, melt processed with rPE/rPET and rPE/rPA6 blends as compatibilizers. The compatibilizers refined the fibrillar structure and remarkably influenced mechanical properties, specifically the impact strength.     

Single phase multi color emitting Ca2LuTaO6: Dy3+/Eu3+ double perovskite oxide phosphors

The trivalent rare-earth (RE³⁺) doped phosphors show tremendous achievement in narrow band multicolor line emission for various applications. However, the 4f–4f absorption transition of these ions is forbidden in UV and blue light excitation. Usually, a sensitizer having spin allowed transition was used as a co-dopant to excite these ions via the energy transfer phenomenon. Another approach promisingly using to excite these ions by efficient energy transfer from the intrinsic emission of the Ca₂LuTaO₆ double perovskite phosphors host lattice. Phosphors of Ca₂LuTaO₆ with double perovskite structure were synthesized by using a high-temperature solid-state reaction method. The produced Ca₂LuTaO₆ double perovskite phosphors show an intrinsic broad band emission centered at 424 nm under the excitation of 313 nm UV light. The origin of this broad band blue emission was deeply investigated by using computation and experimental approaches. The trivalent activator Dy³⁺ and Eu³⁺ were doped is a single and co-dopant in the produced Ca₂LuTaO₆ phosphors to check their excitation in UV and near-UV spectral region. X-ray diffraction and scanning electron microscopy were used to investigate the structure and phase analysis. Various characterizations such as photoluminescence excitation, emission, and CIE chromaticity coordinates were measured which illustrate the potential of Dy³⁺ and Eu³⁺ activated Ca₂LuTaO₆ double perovskite phosphors for narrow band multicolor line emission for various applications.     

Molecular weight influence on shape memory effect of shape memory polymer blend (poly(caprolactone)/styrene-butadiene-styrene)

The shape memory effect (SME) does not only concern the macroscopic structure. It concerns also the polymer structure at morphological, macromolecular, and molecular scales. This effect may depend on different physicochemical properties like morphology heterogeneity, chain rigidity, steric hindrance, chain polarity, free volume, cross-linking or entanglement density, molecular shape and weight, and so on. Hence, finding the relationship between the SME and these properties is very important. This can help to obtain the knowledge about the phenomenon origin and mechanism. One of the basic polymer properties, which can have direct SME, may be the molecular weight (M_w ). The question here is: If the M_w of a shape memory polymer (SMP) changes, for different reasons like degradation, what will be the effect of this change on its SME. In order to answer to this question, the investigation is focused on an SMP blend of 40% poly(ɛ-caprolactone) (PCL) and 60% styrene-butadiene-styrene (SBS). Then, enzymatic hydrolysis is performed on this blend to change its M_w . It is shown that this change is only related to the variation in the M_w of PCL. After that, different samples with a distinct average M_w are prepared and characterized by various experimental methods. Shape memory tests are performed on these blends, and the recovery rate (R_r ) for each of them is determined. It is found that when M_w of PCL decreases, its degree of crystallinity, its glass transition, and its melting temperatures, corresponding to the PCL phase, increase. However, the elongation at break of the blend declines with the reduction in M_w . The tests show that the alteration in the blend's M_w influences its SME. Indeed, R_r of the (PCL/SBS) mixture drops with the decrease in M_w of PCL.     

Study of inhibition effect of carboxylic salt derivative on corrosion of C1010 carbon steel in saline solution

In the present work, sodium 4-[(4-formylbenzylidene) amino] benzoiate (4) was synthesized and its structure was confirmed using spectroscopic techniques. Prepared compound was successfully applied as a corrosion inhibitor for C1010 carbon steel in 3.5% NaCl solution at 25°C. Different electrochemical measurements such as linear polarization resistance (LPR), potentiodynamic polarization (PDP), and electrochemical impedance spectroscopy (EIS) were used to evaluate the suggested inhibitor (4). The results of different electrochemical measurements show that inhibition efficiencies obtained from EIS curves are in consistence with the results of potentiodynamic polarization and LPR measurements due to increase corrosion inhibition efficiency by increasing the concentration of organic inhibitor (4). Semi-empirical calculations with PM3 method were used to find relationship between molecular structure and inhibiting effect of suggested inhibitor (4).     

VLE calculation of carbon dioxide+n-alkanes binary mixtures with MHV2 mixing rule

Vapor-liquid equilibria for binary and asymetric systems include carbon dioxide+C₁-C₈, C₁₀ are calculated by using the Peng-Robinson-Stryjek-Vera equation of state coupled with the modified MHV2 mixing rule. The modified UNIFAC model is used for determining activity coefficient and excess Gibbs free energy. Calculated equilibrium pressures and mole fractions in vapor phase are compared with the experimental data. The average absolute deviation percent (AAD%)s indicates that the error involved in the application of the MHV2 mixing rule by optimized q₁ and q₂ is less than WS and PRSK mixing rules in most cases.     

Incorporating Nano-silica as a Binder to Improve Corrosion Resistance of High Alumina Refractory Castables

In this study, four types of castables as calcium-aluminate cement (CAC)-bonded and nano-silica (NS)-bonded castables based on tabular-alumina and bauxite aggregates were prepared to investigate the replacement of the calcium-aluminate cement by NS. All samples were allowed to dry at 110 °C then fired at 800 and 1200 °C. Bulk density and apparent porosity of samples were measured. The molten aluminum static corrosion test (cup test) results showed that NS-bonded specimens had higher resistance to corrosion compared to CAC-bonded samples (based on the measured average aluminum penetration depth into the refractory texture). However no penetration was observed in bauxite NS-bonded samples. The results were consistent with dynamic corrosion test in aluminum melt carried out at 800 °C for 100 h. The small pore size in NS-bonded castables was found to be the main cause for high corrosion resistance as micro-pores prevented the melt to penetrate into the refractory.     

Simultaneous removal of copper and zinc ions by low cost natural snail shell/hydroxyapatite/chitosan composite

In this work, the snail shell/hydroxyapatite/chitosan composite was prepared as adsorbent. The adsorption potential of the composite was studied for simultaneous sorption behavior of Zn(Ⅱ) and Cu(Ⅱ) ions in a batch system. Chitosan and hydroxyapatite(HAP) were extracted from shrimp shell and bone ash,respectively, so this is a low cost natural composite. To prepare the composite, chitosan was dissolved in acetic acid, then HAP and snail shell powders were added to the chitosan solution. The morphology and characterization of the composite was studied by SEM and EDX analysis. Atomic adsorption was used to measure the amount of the ions. Experimental parameters were optimized with Design Expert Software and five parameters such as the concentration of ions, p H, adsorbent amount and contact time were studied at room temperature. Optimized value for the parameters of Zn(Ⅱ) and Cu(Ⅱ) concentrations, p H, adsorbent dose, and contact time were 3.01 mg·L~(-1), 5.5, 0.02 g and 95 min, respectively. The adsorption isotherms for Zn(Ⅱ) and Cu(Ⅱ) showed Langmuir and Tempkin, respectively. Kinetic and equilibrium studies showed the experimental data of Zn(Ⅱ) and Cu(Ⅱ) ions were best described by the pseudo-second-order model. Studies on thermodynamic show the adsorption process were physical and spontaneous.     

Sintering behaviour of fluorapatite–silicate composites produced from natural fluorapatite and quartz

In this work, the sintering behaviour of fluorapatite (FAp)–silicate composites prepared by mixing variable amounts of natural quartz (2.5 wt% to 20 wt%) and FAp was studied. The composites were pressureless sintered in air at temperatures from 1000 °C to 1350 °C. The effects of temperatures on the densification, phase formation, chemical bonding and Vickers hardness of the composites were evaluated. All the samples exhibited mixed phase, comprising FAp and francolite as the major constituents along with some minor phases of cristobalite, wollastonite, dicalcium silicate and/or whitlockite dependent on the quartz content and sintering temperature. The composite containing 2.5 wt% quartz exhibited the best sintering properties. The highest bulk density of 3 g/cm³ and a Vickers hardness of >4.2 GPa were obtained for the 2.5 wt% quartz–FAp composite when sintered at 1100 °C. The addition of quartz was found to alter the microstructure of the composites, where it exhibited a rod-like morphology when sintered at 1000 °C and a regular rounded grain structure when sintered at 1350 °C. A wetted grain surface was observed for composites containing high quartz content and was believed to be associated with a transient liquid phase sintering.     

Honey-Bees Mating Optimization (HBMO) Algorithm: A New Heuristic Approach for Water Resources Optimization

Over the last decade, evolutionary and meta-heuristic algorithms have been extensively used as search and optimization tools in various problem domains, including science, commerce, and engineering. Their broad applicability, ease of use, and global perspective may be considered as the primary reason for their success. The honey-bees mating process may also be considered as a typical swarm-based approach to optimization, in which the search algorithm is inspired by the process of real honey-bees mating. In this paper, the honey-bees mating optimization algorithm (HBMO) is presented and tested with few benchmark examples consisting of highly non-linear constrained and/or unconstrained real-valued mathematical models. The performance of the algorithm is quite comparable with the results of the well-developed genetic algorithm. The HBMO algorithm is also applied to the operation of a single reservoir with 60 periods with the objective of minimizing the total square deviation from target demands. Results obtained are promising and compare well with the results of other well-known heuristic approaches.