Chemical Bonding by the Chemical Orthogonal Space of Reactivity

The fashionable Parr–Pearson (PP) atoms-in-molecule/bonding (AIM/AIB) approach for determining the exchanged charge necessary for acquiring an equalized electronegativity within a chemical bond is refined and generalized here by introducing the concepts of chemical power within the chemical orthogonal space (COS) in terms of electronegativity and chemical hardness. Electronegativity and chemical hardness are conceptually orthogonal, since there are opposite tendencies in bonding, i.e., reactivity vs. stability or the HOMO-LUMO middy level vs. the HOMO-LUMO interval (gap). Thus, atoms-in-molecule/bond electronegativity and chemical hardness are provided for in orthogonal space (COS), along with a generalized analytical expression of the exchanged electrons in bonding. Moreover, the present formalism surpasses the earlier Parr–Pearson limitation to the context of hetero-bonding molecules so as to also include the important case of covalent homo-bonding. The connections of the present COS analysis with PP formalism is analytically revealed, while a numerical illustration regarding the patterning and fragmentation of chemical benchmarking bondings is also presented and fundamental open questions are critically discussed.     

纳米抛光碳化硅压力对相变影响的分子动力学模拟

为了研究纳米抛光碳化硅时压力变化对表面的影响规律,建立了金刚石磨粒纳米抛光碳化硅的分子动力学模型,数值模拟了纳米尺度下的碳化硅抛光过程,具体分析了抛光压力线性增大过程中的配位数为1至6的原子数量的变化规律,揭示了线性改变抛光压力对被加工表面相变的影响规律,仿真结果表明:压力是诱导碳化硅相变的主要因素,当抛光压力增大时,发生相变的原子数增多,碳化硅的相变深度增加,其中配位数为1、2和4的原子数减少,配位数为3、5和6的原子数增多。     

Interplay of the phase and the chemical composition of the powder feedstock on the properties of porous 8YSZ thermal barrier coatings

Some chemical impurities enhance sintering kinetics of ceramic Thermal Barrier Coatings (TBCs) which can cause their premature failure during operation in gas turbine engine by causing reduction in coating’s strain compliance as well as faster bond-coat oxidation due to increased thermal conductivity. Certain chemical impurities are also believed to suppress resistance to tetragonal to monoclinic phase transformation in 8YSZ, which can also be an important factor regarding TBC’s performance. Most of the impurities and some of the monoclinic phase present in the powder feedstocks can survive into the as-sprayed coating. Therefore, there is a general trend towards OEMs requiring the lowest amounts of chemical impurities and the lowest amounts of monoclinic phase in the powder feedstocks. This paper presents a comprehensive investigation aimed at understanding the role and the relative importance of the chemical and phase purities of the powder feedstock for the properties and performance of thick 8YSZ TBCs.     

The thermochromic characteristics of Zn-doped VO2 that were prepared by the hydrothermal and post-annealing process and their polyurethane composite films

In this paper, Zn-doped VO₂ nanoparticles have been successfully fabricated by a two-step hydrothermal-annealing process, and the thermally induced visible light transmittance enhancement of Zn-doped VO₂ has been studied for the first time. It is found that Zn-doped VO₂ not only exhibits excellent solar modulation ability (ΔT_sol = 15.27%) but also can reduce the phase transition temperature and increase the visible light transmittance after the heat-induced phase transition (ΔT_lum=+5.78%). Moreover, with the increase of Zn doping concentration, the phase transition temperature (T_c) and phase transition hysteresis (ΔT) both decrease. It is shown that the Zn-doped VO₂-PU films not only have good solar light modulation ability and properties of improving visible light transmission after phase transition, but also have good durability. The research result is of great significance for improving the visible light transmittance after phase transition and realizing the practical application of VO₂ in the field of smart windows.     

Inhibition of Soluble Epoxide Hydrolase Ameliorates Phenotype and Cognitive Abilities in a Murine Model of Niemann Pick Type C Disease

Niemann–Pick type C (NPC) disease is a rare autosomal recessive inherited childhood neurodegenerative disease characterized by the accumulation of cholesterol and glycosphingolipids, involving the autophagy-lysosome system. Inhibition of soluble epoxide hydrolase (sEH), an enzyme that metabolizes epoxy fatty acids (EpFAs) to 12-diols, exerts beneficial effects in modulating inflammation and autophagy, critical features of the NPC disease. This study aims to evaluate the effects of UB-EV-52, an sEH inhibitor (sEHi), in an NPC mouse model (Npc) by administering it for 4 weeks (5 mg/kg/day). Behavioral and cognitive tests (open-field test (OF)), elevated plus maze (EPM), novel object recognition test (NORT) and object location test (OLT) demonstrated that the treatment produced an improvement in short- and long-term memory as well as in spatial memory. Furthermore, UB-EV-52 treatment increased body weight and lifespan by 25% and reduced gene expression of the inflammatory markers (i.e., Il-1β and Mcp1) and enhanced oxidative stress (OS) markers (iNOS and Hmox1) in the treated Npc mice group. As for autophagic markers, surprisingly, we found significantly reduced levels of LC3B-II/LC3B-I ratio and significantly reduced brain protein levels of lysosomal-associated membrane protein-1 (LAMP-1) in treated Npc mice group compared to untreated ones in hippocampal tissue. Lipid profile analysis showed a significant reduction of lipid storage in the liver and some slight changes in homogenated brain tissue in the treated NPC mice compared to the untreated groups. Therefore, our results suggest that pharmacological inhibition of sEH ameliorates most of the characteristic features of NPC mice, demonstrating that sEH can be considered a potential therapeutic target for this disease.     

Salivary Proteome Changes in Response to Acute Psychological Stress Due to an Oral Exam Simulation in University Students: Effect of an Olfactory Stimulus

The autonomic nervous system (ANS) plays a crucial role both in acute and chronic psychological stress eliciting changes in many local and systemic physiological and biochemical processes. Salivary secretion is also regulated by ANS. In this study, we explored salivary proteome changes produced in thirty-eight University students by a test stress, which simulated an oral exam. Students underwent a relaxation phase followed by the stress test during which an electrocardiogram was recorded. To evaluate the effect of an olfactory stimulus, half of the students were exposed to a pleasant odor diffused in the room throughout the whole session. Saliva samples were collected after the relaxation phase (T0) and the stress test (T1). State anxiety was also evaluated at T0 and T1. Salivary proteins were separated by two-dimensional electrophoresis, and patterns at different times were compared. Spots differentially expressed were trypsin digested and identified by mass spectrometry. Western blot analysis was used to validate proteomic results. Anxiety scores and heart rate changes indicated that the fake exam induced anxiety. Significant changes of α-amylase, polymeric immunoglobulin receptor (PIGR), and immunoglobulin α chain (IGHA) secretion were observed after the stress test was performed in the two conditions. Moreover, the presence of pleasant odor reduced the acute social stress affecting salivary proteome changes. Therefore, saliva proteomic analysis was a useful approach to evaluate the rapid responses associated to an acute stress test also highlighting known biomarkers.