Strategic Approaches to the Dendritic Growth and Interfacial Reaction of Lithium Metal Anode

Utilization of lithium (Li) metal anode is highly desirable for achieving high energy density batteries. Even so, the unavoidable features of Li dendritic growth and inactive Li are still the main factors that hinder its practical application. During plating and stripping, the solid electrolyte interphase (SEI) layer can provide passivation, playing an important role in preventing direct contact between the electrolyte and the electrode in Li metal batteries. Because of complexities of the electrolyte chemical and electrochemical reactions, the various formation mechanisms for the SEI are still not well understood. What we do know is that a strategic artificial SEI achieved through additives electrolyte can suppress the Li dendrites. Otherwise, the dendrites keep generating an abundance of irreversible Li, resulting in severe capacity loss, internal short-circuiting, and cell failure. In this minireview, we focus on the phenomenon of dendritic Li-growth and provide a brief overview of SEI formation. We finally provide some clear insights and perspectives toward practical application of Li metal batteries.     

General Hardy type inequality for seminormed fuzzy integrals

Hardy type inequality for seminormed fuzzy integrals based on an aggregation function is studied in a rather general form. The main results of this paper generalize some previous results. Also, some conclusions are drawn and some problems for further investigations are given.     

Tunneling in submicron CMOS single-photon avalanche diodes

Tunneling is studied in two main single-photon avalanche diode （SPAD） topologies, which are r~-tub guard ring （NTGR） and p-tub guard ring （PTGR）. Device sinmlation, I - V measurements, and dark count calculations and measurements demonstrate that tunneling is the main source of noise in NTGR, but it is less dominant in PTGR SPADs. All structures are characterized with respect to dark noise, photon detection probability, tinting jitter, afterpulsing probability, and breakdown voltage. Noise performmme is disturbed because of tunneling, whereas jitter performance is disturbed because of the short diffusion time of photo-generated minority carriers in NTGR SPADs. The maximum photon detection probability is enhanced because of an improvement in absorption thickness.     

Sodium ascorbate as an expedient catalyst for green synthesis of polysubstituted 5-aminopyrazole-4-carbonitriles and 6-amino-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitriles

Research on Chemical Intermediates - Sodium ascorbate (SA) was used as a safe catalyst for the synthesis of 5-aminopyrazole-4-carbonitriles from the one-pot three-component cyclocondensation (3-CC)...     

Aqua one-pot,three-component synthesis of dihydropyrano[3,2-c]chromenes and amino-benzochromenes catalyzed by sodium malonate

Research on Chemical Intermediates - The widespread biological properties of dihydropyrano[3,2-c]chromenes, 2-amino-4-aryl-4H-benzo[h]chromenes, and 3-amino-1-aryl-1H-benzo[f]chromenes have led to...     

Rational design of inhibitors against LpxA protein of Acinetobacter baumannii using a virtual screening method

BackgroundAcinetobacter baumannii is a highly antimicrobial resistant nosocomial pathogen. Resistance to currently used antibiotics has limited effective drugs against this bacterium. This study aimed to propose a rational inhibitor design against the LpxA protein of A. baumannii using a virtual screening method based on a similar structure of ligands.MethodsIn this study, we targeted LpxA protein, which is involved in the early stage of LPS biosynthesis. In the next step, we used Peptide920 and 1,2- Ethanediol as templates to find similar compounds using Drugbank and Zinc15 webservers, respectively. Subsequently, molecular dynamics (MD) simulations were carried out for LpxA protein and two complexes of ZINC895081 and Macrolactam-1 which represented the highest binding affinity and best conformation. Finally, ADMET properties, water solubility and drug-likeness of the desired compounds were evaluated using SwissADME and DruLiTo softwares.ResultsAccording to considered criteria, Drugbank suggested 5 compunds including Ilomastat, Macrolactam-1, Macrolactam-2, Macimorelin, and Oglufanide. On the other hand, Zinc15 webserver suggested 4 compunds including ZINC895048, ZINC895081, ZINC901061 and ZINC1531008. The result of the HDOCK server and Molegro virtual docker (MVD) showed that Macrolactam-1 and ZINC895081 (Citrate) had the highest docking score. In addition, MD simulations showed that ZINC895081 and Macrolactam-1 ligands have the stable binding to the LpxA protein. According to Lipinski's rule, these two compounds are non-carcinogenic, non-toxic and promising inhibitors against LpxA of A. baumannii.ConclusionIt seems that Macrolactam-1 and ZINC895081 (Citrate) are two valuable promising inhibitors against the LpxA protein of A. baumannii. Further in vitro and in vivo experiments are needed to confirm the capabilities of these proposed compounds against A. baumannii.     

Chemical composition and antibacterial activity of essential oils from leaves, stems and flowers of Salvia reuterana Boiss. grown in Iran

The essential oils obtained by hydrodistillation of the leaves, stems and flowers of Salvia reuterana (Lamiaceae) were analysed by GC and GC/MS. Germacrene D and beta-caryophyllene were the major constituents in all the three oils: (28.5, 27.7 and 32.5%) and (15.5, 11.4 and 16.6%), respectively. Bicyclogermacrene (10.2 and 13.2%) was also prodominated in the stem and flower oils. The composition of the oils was mostly quantitativel rather than qualitatively different. All the oils consisted mainly of sesquiterpenes and a small percentage of non-terpenoid compounds. In all the three oils, monoterpenes were in a concentration less than 0.5%. Antibacterial activity was determined by the measurement of growth inhibitory zones.     

Molecular dynamics simulation study of the structural features and inclusion capacities of cucurbit[6]uril derivatives in aqueous solutions

Molecular dynamics (MD) simulations were performed for cucurbit[6]uril (CB6) methyl and cyclohexyl derivatives in aqueous solutions. Furthermore, MD simulations have been conducted to study the inclusion complexes between each CB6 derivative with α,ω-pentane diammonium ion (NH₃⁺(CH₂)₅NH₃⁺) to estimate the binding free energies, the complex geometries and the intermolecular forces responsible for complex formation. Results show a complete inclusion of the guest molecule in the cavity of the host for all complexes. Results also indicate that the guest dynamics inside the cavity of the substituted host is similar to that for the unsubstituted host. This demonstrates that the molecular recognition of the host is not affected by the alkyl substitution at the equator. Also, there is an insignificant conformational change of the macrocyclic structure upon inclusion of the guest. Molecular mechanics/Poisson Boltzmann surface area method was used to estimate the binding free energy of each complex. Results indicate that host–guest electrostatic interactions make the largest contribution to the complex binding free energy. Moreover, van der Waals interactions add significantly to the complex stability. The guest molecules show more or less similar binding free energies with the substituted CB6 that exhibits slightly more negative values than unsubstituted CB6 which is proved also by umbrella sampling.     

Content Analysis of Gender‐related Differential Item Functioning TIMSS Items in Mathematics in Jordan

The purpose of this study is to analyze items that exhibit gender‐related Differential Item Functioning (DIF) in Mathematics in Jordan. Data was taken from the TIMSS 1999 of Jordan, which includes responses of 5,299 eighth grade students. Mantel‐Haenszel (MH) DIF procedure was applied to 124 multiple‐choice items. The results showed that 37 items exhibited gender‐related DIF. The analysis of the content of these items reflected some patterns that need further investigation. All the DIF items in measurement content favored male students while most of the DIF items in algebraic and data analysis contents favored female students. Most of the DIF items that negatively impacted on females were unfamiliar items that required some risk taking such as estimation, expectation, or approximation. On the other hand, most of the DIF items that favored females were familiar items which have one specific correct answer. Some implications for both research and teaching practice are provided.