Implementation of periodic boundary conditions for loading of mechanical metamaterials and other complex geometric microstructures using finite element analysis

The implementation of periodic boundary conditions (PBCs) is one of the most important and difficult steps in the computational analysis of structures and materials. This is especially true in cases such as mechanical metamaterials which typically possess intricate geometries and designs which makes finding and implementing the correct PBCs a difficult challenge. In this work, we analyze one of the most common PBCs implementation technique, as well as implement and validate an alternative generic method which is suitable to simulate any possible 2D microstructural geometry with a quadrilateral unit cell regardless of symmetry and mode of deformation. A detailed schematic of how both these methods can be employed to study 3D systems is also presented.

     

ZnO–SnO2 nanocubes for fluorescence sensing and dye degradation applications

ZnO–SnO₂ nanocubes were used as promising material for efficient sensing of p-nitrophenol and faster photocatalytic degradations of dyes like methyl orange (MO), methylene Blue (MB) and acid orange 74 (AO74). ZnO–SnO₂ nanocubes were prepared by the facile solution process at 50 °C using Zn(NO₃)₂·6H₂O and SnCl₂·2H₂O as a precursor in the presence of ethylenediammine. The synthesized material was examined for its morphological, structural, crystalline, optical, vibrational, and compositional studies by using field emission scanning electron microscopy (FESEM), X-ray diffraction (XRD), Fourier Transform Infrared (FTIR) spectroscopy, X-ray photoelectron spectroscopy (XPS) and photoluminescence spectroscopy. FESEM studies revealed the formation of well-defined ZnO–SnO₂ nanocubes where the structural examinations revealed the formation of a crystalline tetragonal rutile phase for SnO₂ with some crystal sites doped with Zn. The as-synthesized nanocubes were explored for their photocatalytic activities towards three different dye viz. MO, MB, and AO74. Practically, complete degradation of AO74 was seen within 4 minutes of photo-irradiation in the presence of 0.05 g ZnO–SnO₂ nanocubes. However, 97.17% and 41.63% degradations were observed for MB and MO within 15 and 60 minutes, respectively. All the dye degradation processes followed the pseudo-first-order kinetic model. Moreover, the as-synthesized nanocubes were utilized to fabricate highly sensitive and selective fluorescent chemical sensor for the detection of p-nitrophenol (PNP). ZnO–SnO₂ nanocubes showed a very low detection limit of 4.09 μM for the detection of PNP as calculated according to the 3σ IUPAC criteria. Further, the as-synthesized ZnO–SnO₂ nanotubes were found to be highly selective for p-nitrophenol as compared to the other two isomers.     

Interconnected SiC–Si network reinforced Al–20Si composites fabricated by high pressure solidification

The microstructures and mechanical properties of the interconnected SiC–Si network reinforced Al–20Si composites solidified under high pressures were investigated. The results demonstrate that the complete interconnected SiC–Si network can be obtained by high pressure solidification, and the connected micron-sized pores are uniformly distributed in the interconnected SiC–Si network. The compressive strength and microhardness of the SiC/Al–20Si composites solidified under 3 GPa were 723 MPa and 229 HV_0.05, respectively. Furthermore, the fracture process of SiC/Al–20Si composites was studied by in situ TEM tensile testing. The result shows that the crack first initiated and propagated at the Al/Si interface under an external load, and the SiC particles in the interconnected SiC–Si network can effectively hinder the crack propagation, thus enhancing the strength.     

Mesoporous electroactive silver doped calcium borosilicates: Structural,antibacterial and myogenic potential relationship of improved bio-ceramics

In this work improved electroactive mesoporous Ag-doped bio-ceramics for medical usages are developed, examining their structural, electrical, in-vitro bioactivity, cell cultures and antibacterial properties against various classical pathogenic bacteria. Ag-containing mesoporous bio-ceramics (MBCs): xmol%Ag₂O - (100-x)[45.8CaO-8.4B₂O₃-45.8SiO₂] where x = 2, 5, 7.5 and 10 were synthesized through a sol-gel method. The small angle X-ray scattering and electron microscopy studies reveal the embedment of silver nanoparticles in the samples. Existence of silver as Ag⁺/Ag⁰ forms in the samples is confirmed by X-ray photoelectron spectroscopy. The N₂ adsorption-desorption analysis evidence the mesoporous structure of the samples. The electrical conductivity of samples increases from 5.4 x 10^?8 S cm^?1 for x = 2 to 1.9 x 10^?6 S cm^?1 for x = 7.5 and then decreases to 0.9 x 10^?6 S cm^?1 for x = 10 at 110 °C. In vitro bioactivity studies revealed that Ag-containing MBCs hold the bone-like hydroxyapatite formation after immersion in human blood plasma like-solution such as Dulbecco's Modi?ed Eagle's Medium. The antibacterial effect of samples against pathogenic bacteria (S. aureus, E. coli, P. monas aeruginosa, and B. cereus) increases with Ag concentration (x = 7.5) and then decreases with Ag content (x = 10). Antibacterial effect is greater for the sample with high electrical conductivity. The cell culture studies evidence not considerable cytotoxic effects for Ag-containing MBCs. Finally, the C2C12 myoblast cell culture studies reveal the significant cell growths and differentiation (myogenesis) for high electrical conducting Ag-containing MBCs.     

Effect of heat treatment and zircon addition on the properties of low-cement castables based on recycled alumina grog

In this investigation, low-cement castables were prepared using 70% alumina grog aggregates obtained from crushed alumina brick waste. The aggregates were thermally treated at 1550 °C for 3 h. Four types of low-cement castables were prepared with various types of aggregates (alumina grog with or without thermal treatment) and fillers (with or without zircon addition), and they were evaluated in terms of their physical, thermal, and chemical properties. Microstructural analysis via scanning electron microscopy (SEM) was performed on the castables before and after slag attack. Compared to the other fabricated castables, the thermally treated alumina grog castables with zircon showed better physical properties, such as a higher bulk density, cold crushing strength, and modulus of rupture and a lower apparent porosity and water absorption. In addition, they had a higher positive linear thermal expansion, refractoriness under load, permanent linear change, and hot modulus of rupture. The results of the SEM with energy dispersive X-ray analysis of the prepared castables confirmed that the mullite and anorthite phases were predominant when zircon was not added and the zircon–mullite phase additionally appeared upon the incorporation of zircon. A quantitative elemental analysis via X-ray fluorescence spectroscopy was employed to determine the composition of the castables. X-ray diffraction analysis showed that the alumina grog castables had a high mullite and low anorthite content, and the thermally treated alumina grog had a high anorthite, low mullite, and high zircon content. The improvement in the mechanical and thermo-mechanical properties of the castables with thermally treated alumina grog and added zircon can be attributed to the formation of the zircon–mullite phase with a low mullite phase content.     

Diluted chemical bath deposition of CdZnS as prospective buffer layer in CIGS solar cell

In this study, dilute chemical bath deposition technique has been used to deposit CdZnS thin films on soda-lime glass substrates. The structural, morphological, optoelectronic properties of as-grown films have been investigated as a function of different Zn²⁺ precursor concentrations. The X-ray diffractogram of CdS thin-film reveals a peak corresponding to (002) plane with wurtzite structure, and the peak shift has been observed with the increase of the Zn²⁺ concentration upon formation of CdZnS thin film. From morphological studies, it has been revealed that the diluted chemical bath deposition technique provides homogeneous distribution of film on the substrate even at a lower concentration of Zn²⁺. Optical characterization has shown that the transparency of the film is influenced by Zn²⁺ concentration and when the Zn²⁺ concentration is varied from 0 M to 0.0256 M, bandgap values of resulting films range from 2.42 eV to 3.90 eV while. Furthermore, electrical properties have shown that with increasing zinc concentration the resistivity of the film increases. Finally, numerical simulation validates and suggests that CdZnS buffer layer with composition of 0.0032 M Zn²⁺ concentration would be a promising candidate in CIGS solar cell.     

Dissolution of Metal Oxides in a Choline Chloride–Sulphosalicylic Acid Deep Eutectic Solvent

Theoretical Foundations of Chemical Engineering - A choline chloride–sulfosalicylic acid deep eutectic solvent (DES) is proposed for dissolving the oxides Co(II), Cu(II), Zn(II), Fe(III),...     

Effective adsorption of ciprofloxacin antibiotic using powdered activated carbon magnetized by iron(III) oxide magnetic nanoparticles

Journal of Porous Materials - In the present work, the adsorption performance of powdered activated carbon magnetized by iron(III) oxide magnetic nanoparticles (PAC@Fe3O4-MN) for the removal of...     

BMS Derivatives C7-Linked to β-Cyclodextrin and Hyperbranched Polyglycerol Retain Activity against R5-HIV-1NLAD8 Isolates and Can Be Deemed Potential Microbicides

Amides from indole-3-glyoxylic acid and 4-benzoyl-2-methylpiperazine, which are related to entry inhibitors developed by Bristol-Myers Squibb (BMS), have been synthesized with aliphatic chains located at the C7 position of the indole ring. These spacers contain an azido group suitable for the well-known Cu(I)-catalyzed (3+2)-cycloaddition or an activated triple bond for the nucleophilic addition of thiols under physiological conditions. Reaction with polyols (β-cyclodextrin and hyperbranched polyglycerol) decorated with complementary click partners has afforded polyol-BMS-like conjugates that are not cytotoxic (TZM.bl cells) and retain the activity against R5-HIV-1_NLAD8 isolates. Thus, potential vaginal microbicides based on entry inhibitors, which can be called of 4^th generation, are reported here for the first time.     

Native Mass Spectrometry for the Study of PROTAC GNE-987-Containing Ternary Complexes

PRO teolysis TA rgeting C himeras (PROTACs) promote the degradation, rather than inhibition, of a drug target as a mechanism for therapeutic treatment. Bifunctional PROTAC molecules allow simultaneous binding of both the target protein and an E3-Ubiquitin ligase, bringing the two proteins into close spatial proximity to allow ubiquitinylation and degradation of the target protein via the cell's endogenous protein degradation pathway. We utilized native mass spectrometry (MS) to study the ternary complexes promoted by the previously reported PROTAC GNE-987 between Brd4 bromodomains 1 and 2, and Von Hippel Lindeau E3-Ubiquitin Ligase. Native MS at high resolution allowed us to measure ternary complex formation as a function of PROTAC concentration to provide a measure of complex affinity and stability, whilst simultaneously measuring other intermediate protein species. Native MS provides a high-throughput, low sample consumption, direct screening method to measure ternary complexes for PROTAC development.