Prediction of Chameleonic Efficiency

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 Ų 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 P_oct-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.     

Organic mesh template-based laminated object manufacturing to fabricate ceramics with regular micron scaled pore structures

A new aqueous slurry-based laminated object manufacturing process for porous ceramics is proposed: firstly, an organic mesh sheet is pre-paved as a pore-forming template before slurry layer scraping; secondly, the 2D pattern is built with laser outline cutting of the dried mesh–ceramic composite layer; finally, the pore structure is formed after degreasing and sintering. Alumina parts with porosities of 51.5 %, round hole diameters of 80 ± 5 μm were fabricated using 70 wt. % solid content slurry and 100 mesh nylon net. Using an organic mesh as the framework and template not only reduces the risk of damage of the green body but also ensures the regularity, uniformity and connectivity of the micron scaled pore network. The layer-by-layer drying method avoids the delamination phenomenon and improves the paving density. The new method can realize the flexible design of the pore structure by using various organic mesh templates.     

Interfacial microstructure and mechanical properties of Ti3SiC2 ceramic and TC11 alloy joint diffusion bonded with a Cu interlayer

Reliable joints of Ti₃SiC₂ ceramic and TC11 alloy were diffusion bonded with a 50 μm thick Cu interlayer. The typical interfacial structure of the diffusion boned joint, which was dependent on the interdiffusion and chemical reactions between Al, Si and Ti atoms from the base materials and Cu interlayer, was TC11/α-Ti + β-Ti + Ti₂Cu + TiCu/Ti₅Si₄ + TiSiCu/Cu(s, s)/Ti₃SiC₂. The influence of bonding temperature and time on the interfacial structure and mechanical properties of Ti₃SiC₂/Cu/TC11 joint was analyzed. With the increase of bonding temperature and time, the joint shear strength was gradually increased due to enhanced atomic diffusion. However, the thickness of Ti₅Si₄ and TiSiCu layers with high microhardness increased for a long holding time, resulting in the reduction of bonding strength. The maximum shear strength of 251 ± 6 MPa was obtained for the joint diffusion bonded at 850 °C for 60 min, and fracture primarily occurred at the diffusion layer adjacent to the Ti₃SiC₂ substrate. This work provided an economical and convenient solution for broadening the engineering application of Ti₃SiC₂ ceramic.     

Novel energy-saving window coating based on F doped TiO2 nanocrystals with enhanced NIR shielding performance

To reduce the energy consumption of cooling in the hot summer days, searching for novel NIR shielding materials for buildings is of great value. In this report, monodispersed F doped TiO₂ nanocrystals with an average size of 8.6 nm were synthesized as novel solar shielding materials for energy-saving windows. All the products adopted an anatase TiO₂ structure. After doping of F ions, the morphology of TiO₂ was transformed from an irregular shape to a pseudospherical shape. The Raman shift and XPS depth analysis confirmed the successful doping of F⁻ ions into the lattice oxygen sites in the TiO₂ structure. The introduction of F⁻ ions generated free electrons and bulk Ti³⁺ in TiO₂ crystals, which activated a localized surface plasmon resonance (LSPR) absorption in the NIR region. Correspondingly, the NIR shielding performance of the TiO₂ films improved with increasing F doping amounts. The NIR shielding value of the films increased from 1.3% to 43.2% when the molar ratio of F to Ti increased from 0 to 0.3. The reason can be attributed to the enhanced NIR absorption induced by the increased electron concentration after doping of fluorine ions. The F–TiO₂ films showed superior visible transmittance (90.1–96.7%). Moreover, the F–TiO₂ films lowered the indoor temperature of the heat box by 5.3 °C in the thermal tests. Overall, the prepared F–TiO₂ nanocrystals show a great potential to be used for energy-saving windows.     

Structural Analysis of silica aerogels for the interlayer dielectric in semiconductor devices

As semiconductor devices have become miniaturized and highly integrated, interconnection problems such as RC delays, power dissipation, and crosstalk appear. To alleviate these problems, materials with a low dielectric constant should be used for the interlayer dielectric in nanoscale semiconductor devices. Silica aerogel as a porous structure composed of silica and air can be used as the interlayer dielectric material to achieve a very low dielectric constant. However, the problem of its low stiffness needs to be resolved for the endurance required in planarization. The purpose of this study is to discover the geometric effect of the electrical and mechanical properties of silica aerogel. The effects of porosity, the distribution of pores, the number of pores on the dielectric constant, and elastic modulus were analyzed using FEM. The results suggest that the porosity of silica aerogel is the main parameter that determines the dielectric constant and it should be at least 0.76 to have a very low dielectric constant of 1.5. Additionally, while maintaining the porosity of 0.76, the silica aerogel needs to be designed in an ordered open pores structure (OOPS) containing 64 or more pores positioned in a simple cubic lattice point to endure in planarization, which requires an elastic modulus of 8 GPa to prevent delamination.     

Optimized microwave absorption properties by tailoring the morphology of carbon coated TiC nanoparticles by N2 pressure

Increasing the dielectric loss capacity plays an important role in enhancing the electromagnetic absorption performance of materials. It remains a challenge to simultaneously introduce multiple types of dielectric losses in the material. In this work, we show that the atomic and interfacial dipole polarizations can be simultaneously enhanced by substituting N species into both carbon coating layers and bulk TiC lattices of a core-shell TiC@C material. Additionally, substitution of N species results more exposed TiC(111) facets and refines the TiC grain sizes in the bulk material, which is beneficial for enhancing the scattering of the external electromagnetic waves. The maximum reflection loss of the N substituted TiC@C material is measured as ?47.1 dB with an effective absorbing bandwidth of 4.83 GHz at 1.9 mm, which illustrates a valuable way to further tuning the electromagnetic absorption performance of this type of materials.     

Magnetic properties and magnetoresistance effect of SnFe2O4 spinel nanoparticles: Experimental,ab initio and Monte Carlo simulation

In this contribution, SnFe₂O₄ nanoparticles were prepared by the solvothermal method, the structural properties were performed using X-Ray Diffraction (DRX) to prove the success of tin ferrite formation and to determine de crystals parameters. The size and morphological study were build using Scanning Electron Microscopy (SEM) and Transmission Electron microscopy (TEM), the results showed that the size of particles is uniform with a range of particles (5–7 nm). The magnetic properties were carried out using the SQUID device, the SnFe2O4 nanoparticles have a magnetic transition at 750 K. In addition, the hysteresis loops at low temperature displayed Ms and Mr equals to 23 emu/g and 6 emu/g, respectively. The magnetoresistance properties were investigated, the SnFe₂O₄ nanoparticles present a large magnetoresistance effect (80%). The experimental results are supplemented by model calculations utilizing density functional theory and Monte-Carlo simulations.     

Salt-assisted solution combustion synthesis of NiFe2O4: Effect of salt type

The effects of three types of salt including NaF, KCl, and NaCl on the properties of NiFe₂O₄ nanoparticles using salt-assisted solution combustion synthesis (SSCS) have been investigated. The synthesized powders were evaluated by SEM, TEM, FTIR, XRD, and VSM analysis. Also, the specific surface area (SSA), as well as size distribution and volume of the porosities of NiFe₂O₄ powders were determined by the BET apparatus. The visual observations showed that the intensity and time of combustion synthesis of nanoparticles have been severely influenced by the type of salt. The highest crystallinity was observed in the synthesized powder using NaCl. The SSA has also been correlated completely to the type of salt. The quantities of SSA was achieved about 91.62, 64.88, and 47.22 m²g^-1 for the powders synthesized by KCl, NaCl, and NaF respectively. Although the magnetic hysteresis loops showed the soft ferromagnetic behavior of the NiFe₂O₄ nanoparticles in all conditions, KCl salt could produce the particles with the least coercivity and remanent magnetization. Based on the present study, the salt type is a key parameter in the SSCS process for the preparation of spinel ferrites. Thermodynamic evaluation also showed that the melting point and heat capacity are important parameters for the proper selection of the salt.     

Detailed analysis on thermal,microstructural, mechanical,and morphological features of side chain liquid crystalline polymer/isotactic polypropylene graft copolymers: Effect of grafted and ungrafted polymer units

The main scope of this comprehensive study is to investigate the effects of poly(p-benzophenoneoxycarbonylphenyl acrylate), poly(BPOCPA), which presenting as only graft units or both graft and ungrafted units in the matrix, on the fundamental features of isotactic polypropylene (IPP). The graft copolymerization of BPOCPA onto IPP was performed with the aid of bulk melt polymerization at varying monomer content levels ranging from 5% to 40%. The thermal behavior, crystal quality, mechanical performance, and surface morphology of the samples were investigated by means of differential scanning calorimeter, X-ray diffractometer (XRD), universal mechanical test, and scanning electron microscope (SEM) techniques. Thermal analyses depicted that there existed the noteworthy enhancements in both crystalline melting temperatures and percent crystallinities of matrix polymers. Furthermore, according to XRD results, a and b parameters increased significantly at low percentages of the graft units, while the parameter c decreased in all products in consistence with the content. As for the mechanical characterization, the grafting led to remarkable improvements in modulus, tensile and impact strength of the products. SEM micrographs indicated that the samples were completely homogeneous without any phase separation and the products exhibited brittle nature with some ductility.