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.     

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.     

Agronomic performance of high oleic,low linolenic soybean in Tennessee

Soybean oil hydrogenation alters the linolenic acid molecule to prevent the oil from becoming rancid, however, health reports have indicated trans-fat caused by hydrogenation, is not generally regarded as safe. Typical soybeans contain approximately 80 g kg⁻¹ to 120 g kg⁻¹ linolenic acid and 240 g kg⁻¹ of oleic acid. In an effort to accommodate the need for high-quality oil, the United Soybean Board introduced an industry standard for a high oleic acid greater than 750 g kg⁻¹ and linolenic acid less than 30 g kg⁻¹ oil. By combing mutations in the soybean plant at four loci, FAD2-1A and FAD2-1B, oleate desaturase genes and FAD3A and FAD3C, linoleate desaturase genes, and seed oil will not require hydrogenation to prevent oxidation and produce high-quality oil. In 2017 and 2018, a study comparing four near-isogenic lines across multiple Tennessee locations was performed to identify agronomic traits associated with mutations in FAD3A and FAD3C loci, while holding FAD2-1A and FAD2-1B constant in the mutant (high oleic) state. Soybean lines were assessed for yield and oil quality based on mutations at FAD2-1 and FAD3 loci. Variations of wild-type and mutant genotypes were compared at FAD3A and FAD3C loci. Analysis using a generalized linear mixed model in SAS 9.4, indicated no yield drag or other negative agronomic traits associated with the high oleic and low linolenic acid genotype. All four mutations of fad2-1A, fad2-1B, fad3A, and fad3C were determined as necessary to produce a soybean with the new industry standard (>750 g kg⁻¹ oleic and <30 g kg⁻¹ linolenic acid) in a maturity group-IV-Late cultivar for Tennessee growers.     

Effect of heat treatment on structural,morphological, dielectric and magnetic properties of Mg–Zn ferrite nanoparticles

Green combustion was used to prepare a ferrite composition of Mg_0.4Zn_0.6Fe₂O₄ using a blend of fresh lemon juice as a natural fuel-reductant. Effect of heat treatment on phase, morphological, dielectric, and humidity sensor properties is discussed. The formation of a cubic spinel ferrite has been established by XRD-diffraction and vibrational spectroscopic studies. The experimental lattice parameter ranges from 8.3721 to 8.3631 Å. The broadening of octahedral band (υ₂) in the vibrational spectra is an identification for the existence of ferrite nanoparticles in various sizes. The typical crystallite size ranges from 10.2 to 36.9 nm. Using micrographs obtained from field-effect scanning electron microscopy (FESEM), researchers observed a spherical-shaped microstructure with agglomerated nanoparticles. Dielectric investigations have shown that the current ferrite composition has typical dielectric dispersion. The highest reported value for saturation magnetization (M_s) in the present study is 33 emu/g. Magnetic behaviour is primarily influenced by magnetocrystalline anisotropy, cation distribution, and crystallite size. The existence of void spaces in the sintered samples, as well as their porous nature, rendered them suitable for humidity sensor applications. Sintered samples have good sensing capability at 900 °C. The current findings are integrated in terms of cation distribution and magnetocrystalline anisotropy, assuming fine size effects of ferrite nanoparticles.     

Automatic design for shop scheduling strategies based on hyper-heuristics: A systematic review

Against the background of smart manufacturing and Industry 4.0, how to achieve real-time scheduling has become a problem to be solved. In this regard, automatic design for shop scheduling based on hyper-heuristics has been widely studied, and a number of reviews and scheduling algorithms have been presented. Few studies, however, have specifically discussed the technical points involved in algorithm development. This study, therefore, constructs a general framework for automatic design for shop scheduling strategies based on hyper-heuristics, and various state-of-the-art technical points in the development process are summarized. First, we summarize the existing types of shop scheduling strategies and classify them using a new classification method. Second, we summarize an automatic design algorithm for shop scheduling. Then, we investigate surrogate-assisted methods that are popular in the current algorithm field. Finally, current problems and challenges are discussed, and potential directions for future research are proposed.     

Metal chlorides-promoted ammonia absorption of deep eutectic solvent

Ammonia is considered as a promising hydrogen or energy carrier. Ammonia absorption or adsorption is an important aspect for both ammonia removal, storage and separation applications. To these ends, a wide range of solid and liquid sorbents have been investigated. Among these, the deep eutectic solvent (DES) is emerging as a promising class of ammonia absorbers. Herein, we report a novel type of DES, i.e., metal-containing DESs for ammonia absorption. Specifically, the NH₃ absorption capacity is enhanced by ca. 18.1–36.9% when a small amount of metal chlorides, such as MgCl₂, MnCl₂ etc., are added into a DES composed of resorcinol (Res) and ethylene glycol (EG). To our knowledge, the MgCl₂/Res/EG (0.1:1:2) DES outperforms most of the reported DESs. The excellent NH₃ absorption performances of metal–containing DESs have been attributed to the synergy of Lewis acid–base and hydrogen bonding interactions. Additionally, good reversibility and high NH₃/CO₂ selectivity are achieved over the MgCl₂/Res/EG (0.1:1:2) DES, which enables it to be a potential NH₃ absorber for further investigations.     

Digital Microfluidics for Manipulation and Analysis of a Single Cell

The basic structural and functional unit of a living organism is a single cell. To understand the variability and to improve the biomedical requirement of a single cell, its analysis has become a key technique in biological and biomedical research. With a physical boundary of microchannels and microstructures, single cells are efficiently captured and analyzed, whereas electric forces sort and position single cells. Various microfluidic techniques have been exploited to manipulate single cells through hydrodynamic and electric forces. Digital microfluidics (DMF), the manipulation of individual droplets holding minute reagents and cells of interest by electric forces, has received more attention recently. Because of ease of fabrication, compactness and prospective automation, DMF has become a powerful approach for biological application. We review recent developments of various microfluidic chips for analysis of a single cell and for efficient genetic screening. In addition, perspectives to develop analysis of single cells based on DMF and emerging functionality with high throughput are discussed.     

Impact behavior and fractographic study of carbon nanotubes grafted carbon fiber-reinforced epoxy matrix multi-scale hybrid composites

Carbon nanotubes are the most promising reinforcement for high performance composites. Multiwall carbon nanotubes were directly grown onto the carbon fiber surface by catalytic thermal chemical vapor deposition technique. Multi-scale hybrid composites were fabricated using the carbon nanotubes grown fibers with epoxy matrix. Morphology of the grown carbon nanotubes was investigated using field emission scanning electron microscopy and transmission electron microscopy. The fabricated composites were subjected to impact tests which showed 48.7% and 42.2% higher energy absorption in Charpy and Izod impact tests respectively. Fractographic analysis of the impact tested specimens revealed the presence of carbon nanotubes both at the fiber surface and within the matrix which explained the reason for improved energy absorption capability of these composites. Carbon nanotubes presence at various cracks formed during loading provided a direct evidence of micro crack bridging. Thus the enhanced fracture strength of these composites is attributed to stronger fiber–matrix interfacial bonding and simultaneous matrix strengthening due to the grown carbon nanotubes.     

Study of metal assisted anisotropic chemical etching of silicon for high aspect ratio in crystalline silicon solar cells

Textured surface is commonly used to enhance the efficiency of silicon solar cells by reducing the overall reflectance and improving the light scattering. In this study, a comparison between isotropic and anisotropic etching methods was investigated. The deep funnel shaped structures with high aspect ratio are proposed for better light trapping with low reflectance in crystalline silicon solar cells. The anisotropic metal assisted chemical etching (MACE) was used to form the funnel shaped structures with various aspect ratios. The funnel shaped structures showed an average reflectance of 14.75% while it was 15.77% for the pillar shaped structures. The average reflectance was further reduced to 9.49% using deep funnel shaped structures with an aspect ratio of 1:1.18. The deep funnel shaped structures with high aspect ratios can be employed for high performance of crystalline silicon solar cells.     

A zirconium-free glaze system for sanitary ceramics with SiO2-CaCO3-TiO2 composite opacifier containing anatase: Effect of interface combination among SiO2, CaCO3 and TiO2

TiO₂ is an ideal substitute to ZrSiO₄ ceramic opacifier, yet it is limited to application because of the undesirable yellowing resulting from rutile formation. Herein, the SiO₂-CaCO₃-TiO₂ composite opacifier (Si-Ca-Ti) was constructed. The glaze used Si-Ca-Ti presents a superior opacification performance than ZrSiO₄ opacified glaze without causing yellowing, showing L*, a*, b* values of 94.81, -0.67 and 3.23. By comparison, the glaze using SiO₂, CaCO₃, and TiO₂ mixture shows lower opacification and yellowish surface with L* and b* values of 92.99 and 5.36. It is revealed that there is a close interface bonding among SiO₂, CaCO₃ and TiO₂ in Si-Ca-Ti, which promotes their combination reaction to generate opacification phase titanite and inhibit rutile formation when sintering, resulting in the white surface and opacification improvement of the glaze. This study proposes a green and efficient strategy to achieve white and highly opacified glaze for sanitary ceramics, exhibiting good application prospect.