Ab initio calculations of the NO2 fission for CL-20 conformers

NO₂ fission is regarded to be the most important initial decomposition process of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20). In this study, four CL-20 conformers based on the ε-CL-20 were obtained after the optimization at m062x/cc-pvtz level, and the bond length, bond order and bond dissociation energy of the N-N bonds were examined to investigate the stability of these bonds. In addition, the rate constants and activation energy of the NO₂ fission were evaluated using the microcanonical variational transition state theory (μVT). The calculation results have shown that N-N bonds in the case of pseudo-equatorial and axial of nitro groups are the most stable and the least stable, respectively, by evaluating the bond length, bond order and minimum energy path (MEP). The NO₂ fission rate constants are affected by not only the stability of N-N bonds but also the repulsion forces from the other nitro groups, and the fission process for pseudo-equatorial positioning of nitro groups is easier to be accelerated due to the increase of the repulsion forces. The decomposition of CL-20 conformer may mainly originate from the fission of the pseudo-equatorial positioning of nitro groups, especially for CL-20 III conformer because of the significant low activation energy.     

Low cycle fatigue behavior of a eutectic 80Au/20Sn solder alloy

The eutectic 80Au/20Sn solder alloy is widely used in high power electronics and optoelectronics packaging. In this study, low cycle fatigue behavior of a eutectic 80Au/20Sn solder alloy is reported. The 80Au/20Sn solder shows a quasi-static fracture characteristic at high strain rates, and then gradually transforms from a transgranular fracture (dominated by fatigue damage) to intergranular fracture (dominated by creep damage) at low strain rates with increasing temperature. Coffin-Manson and Morrow models are proposed to evaluate the low cycle fatigue behavior of the 80Au/20Sn solder. Besides, the 80Au/20Sn solder has enhanced fatigue resistance compared to the 63Sn/37Pb solder.     

Influence of the Temperature on Coccolith-Containing Systems from Emiliania huxleyi Cultivations

Thermogravimetric analysis of a coccolith-containing biogenic broth showed a three-step degradation process. According to this system behavior, the biogenic broth was heated to specific temperatures and characterized in terms of its morphology, surface chemistry, and crystallinity. The elemental and organic composition of the treated samples was also evaluated and compared to the reference material. The presented results were acquired in an effort to exploit pretreatment scenarios for such a biogenic system that would improve and support a separation process.     

Ni,Cr, and Fe surfaces corroded by molten ZnCl2

Understanding the corrosion of molten ZnCl₂ on metal surfaces is significant for the corrosion protection of metals, sustainable use of molten salts, preparation of ZnO coatings, and so on. In this paper, surfaces of pure Ni, Cr, and Fe corroded by molten ZnCl₂ were investigated. The results show that Ni suffered very slight corrosion, while Cr experienced more serious corrosion than Ni, but lighter corrosion than Fe. The morphology of the corrosion of Cr and Fe, respectively, presented pitting and intergranular corrosion characteristics. Furthermore, nanostructured ZnO coatings were obtained on the surfaces of Ni and Fe, but not on the surface of Cr. The ZnO coating on the Ni surface was doped with a small amount of Zn₅(OH)₈Cl₂, and the ZnO coating on the Fe surface was doped with ZnFe₂O₄ and Zn₂OCl₂. The coatings on the Ni and Fe surfaces had an average thickness of 1.5 and 50 μm, respectively.     

Hit to Leads with Cytotoxic Effect in Leukemic Cells: Total Synthesis Intermediates as a Molecule Treasure Chest

A previously designed and developed 12-step total synthesis that includes [1,1′-biphenyl]-2-amine and carbazole intermediates and that ultimately produces the carbazole alkaloid carbazomycin G was exploited as a screening compound library with the goal of identifying potential lead compound(s) with cytotoxic effect. These compounds were investigated by using in-vitro tests involving the two human cell lines HL-60 and MOLM-13, which both model acute myeloid leukaemia (AML). The in-vitro biological test results were used together with the molecular structures of the various intermediates in a concise SAR analysis. Several of the intermediates revealed cytotoxicity (IC₅₀<10⁻⁴ M), although the final natural product carbazomycin G did not reveal cytotoxicity versus the two said human cell lines.     

Effect of microstructure on the fatigue crack growth behaviour of a near-α Ti alloy

Fatigue crack growth behaviour of Ti–6Al–2Zr–1.5Mo–1.5V (VT-20 a near-α Ti alloy) was studied in lamellar, bimodal and acicular microstructural conditions. Fatigue crack growth tests at both increasing and decreasing stress intensity factor range values were performed at ambient temperature and a loading ratio of 0.3 using compact tension samples. Lamellar and acicular microstructures showed lower fatigue crack growth rates as compared to the bimodal microstructure due to the tortuous nature of cracks in the former and the cleavage of primary α in the latter. The threshold stress intensity factor range was highest for acicular microstructure.     

Growth behavior of aluminum borate whiskers on zirconia toughened alumina (ZTA) particle surface

In this work, B₄C-covered zirconia-toughened alumina (ZTA) particles are prepared and oxidised at 1050 °C for different times (0, 2, 4, and 8 h) in air. The X-ray diffraction and electron probe micro-analysis results show that the covering layer is mainly composed of oxide B₂O₃ intermetallics, residual B₄C particles, and Al₁₈B₄O₃₃ whiskers. The scanning electron microscopy results show that the growth of Al₁₈B₄O₃₃ whiskers on the ZTA particles enhances with increasing heat preservation time; the optimum holding time is determined to be 8 h Al₂O₃ in the ZTA particles diffuse into the covering layer and combine with B₂O₃ to form Al₁₈B₄O₃₃ whiskers; the Al₁₈B₄O₃₃ whiskers grow via the liquid-solid mechanism.     

Formation of a protective layer against corrosion on Mg alloy via alkali pretreatment followed by vanillic acid treatment

Although Mg alloy possesses high specific strength, low density, and good biocompatibility, poor corrosion resistance hinders its further applications. In the present study, an innovative protective layer against corrosion was prepared on the AZ31 Mg alloy via alkali pretreatment followed by vanillic acid treatment. The alkali pretreatment supplied –OH for the AZ31 Mg alloy surface to react with vanillic acid. The vanillic acid treatment played a crucial role in enhancing the corrosion resistance due to the excellent ability to act as a barrier and retard aqueous solution penetration, which effectively isolated the underlying Mg alloy from the corrosive environment. The corrosion current density of alkali and vanillic acid-treated Mg alloy (AZ31V) almost showed two orders of magnitude lower values in comparison with that of the AZ31 Mg alloy, and the corrosion potential of AZ31V Mg alloy increased from −1.41 to −1.25 V. The immersion tests proved that there was no occurrence of severe corrosion. Hence, the alkali pretreatment and vanillic acid treatment may represent a promising method to improve the corrosion resistance of Mg alloy.