Phase Formation in Sintering of Materials Based on Silicon Nitride with Li2CO3 and AlN Additives

We have studied the phase formation processes occurring in sintering of materials based on silicon nitride with lithium carbonate and aluminum nitride or Al powder additives. We have studied samples of different compositions that were sintered at 1450, 1550, and 1750°C under a nitrogen atmosphere. We have established that the phase composition depends on the sintering temperature, the composition of the starting charge, and also the amount and the nature of the Al-containing additives.     

Computer-Assisted Prediction of Novel Target High-Energy Compounds

A methodology of predicting novel target high-energy compounds has been developed. A formalized approach to computer generation of structural isomers starting from previous optimized gross formula has been elaborated on the joined basis of the graph theory, molecular crystal structure modeling methods and quantum chemistry calculations. Chemical structures are generated as graphs which are subsequently converted to 3D representations. Then, some physical and chemical properties are calculated to evaluate the suitability of the generated compounds for practical purposes. Predictive capacity of this approach was demonstrated during the computer generation of new caged compounds structure with high energy content.     

Comparative characteristics of some experimental and computational methods for estimating Impact Sensitivity Parameters of Explosives

This article presents some theoretical and experimental methods for estimating parameters of impact sensitivity. Possible relationships between the structures of compounds and the parameters characterizing the sensitivity of explosives to mechanical impact are analyzed.     

Functionalized Fullerene for Inhibition of SARS-CoV-2 Variants

As virus outbreaks continue to pose a challenge, a nonspecific viral inhibitor can provide significant benefits, especially against respiratory viruses. Polyglycerol sulfates recently emerge as promising agents that mediate interactions between cells and viruses through electrostatics, leading to virus inhibition. Similarly, hydrophobic C₆₀ fullerene can prevent virus infection via interactions with hydrophobic cavities of surface proteins. Here, two strategies are combined to inhibit infection of SARS-CoV-2 variants in vitro. Effective inhibitory concentrations in the millimolar range highlight the significance of bare fullerene's hydrophobic moiety and electrostatic interactions of polysulfates with surface proteins of SARS-CoV-2. Furthermore, microscale thermophoresis measurements support that fullerene linear polyglycerol sulfates interact with the SARS-CoV-2 virus via its spike protein, and highlight importance of electrostatic interactions within it. All-atom molecular dynamics simulations reveal that the fullerene binding site is situated close to the receptor binding domain, within 4 nm of polyglycerol sulfate binding sites, feasibly allowing both portions of the material to interact simultaneously.