Fe-based bulk metallic glasses (BMGs) with high boron content have potential application as a coating material used in the framework for storing spent nuclear fuels to support their safe long-term disposal. The high glass forming ability (GFA) and large supercooled liquid region are therefore required for such Fe-based BMGs in either the glassy powder fabrication or the subsequent coating spraying. In order to meet these requirements, the influence of Nb content on the GFA of Fe57Cr10Zr8B18Mo7−xNbx (x=1–5, at.%) alloys was investigated, as Nb has positive roles in GFA and thermal stability of BMGs. The results indicate that a fully amorphous phase in the as-cast samples with 3 mm in diameter is obtained for both the Fe57Cr10Zr8B18Mo5Nb2 and Fe57Cr10Zr8B18Mo4Nb3 alloys. The corresponding supercooled liquid regions of the two BMGs are 78 K and 71 K, respectively. The mechanism for improving their GFA was analyzed based on the principle of metal solidification, the parameters for glass formation and thermal properties of the alloys. The compression strength and Vicker’s hardness of the two BMGs are 1,950 MPa and 1,310 HV, 2,062 MPa and 1,180 HV, respectively. The developed BMGs with high B content, good GFA, and very high hardness can be used as coating materials to the framework for spent nuclear fuels.
Chameleonic properties, i. e., the capacity of a molecule to hide polarity in non-polar environments and expose it in water, help achieving sufficient permeability and solubility for drug molecules with high MW. We present models of experimental measures of polarity for a set of 24 FDA approved drugs (MW 405-1113) and one PROTAC (MW 1034). Conformational ensembles in aqueous and non-polar environments were generated using molecular dynamics. A linear regression model that predicts chromatographic apparent polarity (EPSA) with a mean unsigned error of 10 Å2 was derived based on separate terms for donor, acceptor, and total molecular SASA. A good correlation (R2=0.92) with an experimental measure of hydrogen bond donor potential, Δlog Poct-tol, was found for the mean hydrogen bond donor SASA of the conformational ensemble scaled with Abraham's A hydrogen bond acidity. Two quantitative measures of chameleonic behaviour, the chameleonic efficiency indices, are introduced. We envision that the methods presented herein will be useful to triage designed molecules and prioritize those with the best chance of achieving acceptable permeability and solubility. 相似文献
Well-sintered CaO granules with hydration resistance are very important for the manufacturing and application of CaO-containing refractories. CaO granules with sol-processed metal oxide protective layers were prepared by granulation and surface treatment. The obtained results indicated that the usage of nano sol greatly improved the hydration resistance of CaO granules, especially when the CaO granules were treated by alumina sol. The promoting effect of nano sols in the sintering processes improved the density of CaO granules. Nanoparticles reacted with lime at lower temperature and a new phase was formed uniformly in the treated layer, which promoted densification of the treated layer. The grain size of CaO granules in the treated layer was increased obviously with the promotion of sintering. Moreover, nanoparticles were favorable for the formation of direct bonding between CaO grains by decreasing the dihedral angle. 相似文献
Barium strontium alumino silicate (BSAS); (Ba0.6Sr0.4Al2Si2O8) was synthesized through solid state reaction between BaCO3, SrCO3, Al2O3 and SiO2 subjected to wet milling in isopropanol for about 24 h. The sequence of the solid state reaction was studied by subjecting to DG/DTG from room temperature to 1550 °C. The crystallographic phase evolution was confirmed by X-ray diffraction of the powders calcined in the range 1000 to 1300 °C for 2 h. The monoclinic celsian phase obtained at 1300 °C, pelletized through uniaxial pressing was sinterable to 67 to 78% density in the temperature range of 1300 to 1500 °C. The density improved to 75 to 94% after ball milling for 76 h, while ZrO2 addition further improved the density by 2%. The celcian phase of BSAS was dispersed in isopropyl alcohol, milled for about 24 h and spray coated on to plain SiC and mullite precoated SiC substrates. Sintering of coated samples and characterization for weight gain/loss, microstructure, scratch test prove that mullite + BSAS coating is more effective than single layer coating of BSAS on SiC substrates. 相似文献