bluuebunny/crossref_metadata_2025 huggingface dataset:
A Two-State Dynamic Decomposition-Based Evolutionary Algorithm for Handling Many-Objective Optimization Problems
Authors: Xing Lining , Li Jun , Cai Zhaoquan , Hou Feng
Published: January 2023

Decomposition-based many-objective evolutionary algorithms (D-MaOEAs) are brilliant at keeping population diversity for predefined reference vectors or points. However, studies indicate that the performance of an D-MaOEA strongly depends on the similarity between the shape of the reference vectors (points) and that of the PF (a set of Pareto-optimal solutions symbolizing balance among objectives of many-objective optimization problems) of the many-objective problem (MaOP). Generally, MaOPs with expected PFs are not realistic. Consequently, the inevitable weak similarity results in many inactive subspaces, creating huge difficulties for maintaining diversity. To address these issues, we propose a two-state method to judge the decomposition status according to the number of inactive reference vectors. Then, two novel reference vector adjustment strategies, set as parts of the environmental selection approach, are tailored for the two states to delete inactive reference vectors and add new active reference vectors, respectively, in order to ensure that the reference vectors are as close as possible to the PF of the optimization problem. Based on the above strategies and an efficient convergence performance indicator, an active reference vector-based two-state dynamic decomposition-base MaOEA, referred to as ART-DMaOEA, is developed in this paper. Extensive experiments were conducted on ART-DMaOEA and five state-of-the-art MaOEAs on MaF1-MaF9 and WFG1-WFG9, and the comparative results show that ART-DMaOEA has the most competitive overall performance.
Effects of Electrical Stimulation of the Cell: Wound Healing, Cell Proliferation, Apoptosis, and Signal Transduction
Authors: Katoh Kazuo
Published: January 2023

Electrical stimulation of the cell can have a number of different effects depending on the type of cell being stimulated. In general, electrical stimulation can cause the cell to become more active, increase its metabolism, and change its gene expression. For example, if the electrical stimulation is of low intensity and short duration, it may simply cause the cell to depolarize. However, if the electrical stimulation is of high intensity or long duration, it may cause the cell to become hyperpolarized. The electrical stimulation of cells is a process by which an electrical current is applied to cells in order to change their function or behavior. This process can be used to treat various medical conditions and has been shown to be effective in a number of studies. In this perspective, the effects of electrical stimulation on the cell are summarized.
Response Mechanism of Polymeric Liquid Junction-Free Reference Electrodes Based on Organic Electrolytes
Authors: Kalinichev Andrey V. , Pokhvishcheva Nadezhda V. , Peshkova Maria A.
Published: January 2023

To achieve a transition from conventional liquid-junction reference electrodes (LJF REs) to their all-solid-state alternatives, organic electrolytes are often introduced into the polymeric electrode membranes. In this article, we implement a theoretical approach to the explanation and quantification of the boundary potential stabilization phenomenon for the electrodes modified with organic electrolytes (Q+B−). For the first time, stabilization of the phase boundary potential due to the partition of lipophilic ions of the Q+B− electrolyte between the polymeric and aqueous phases is numerically simulated to predict the LJF electrodes behavior. The impact of the hydrophilic electrolyte on the potential stabilization is demonstrated both numerically and experimentally. The developed model predicted that the small additions of a traditional ion-exchanger enhance performance of the Q+B−-based reference electrodes. For some specific cases, the optimal concentrations of Q+B− and ion-exchanger in the polymeric phase are suggested to provide stable electrode potential in a broad range of aqueous electrolyte concentrations. In addition, the efficiency of the stabilization was shown to be dependent on the overall Q+B− load in the polymeric membrane rather than on the closeness of the partition coefficients of the Q+ and B− ions; and on the volume of the aqueous phase. The model results are verified experimentally with poly(vinyl chloride) membranes containing ion-exchanger or hydrophilic electrolyte and Q+B− in various proportions. A good agreement between the measured electrode response and the theoretical results is observed in a broad range of solution concentrations. In particular, the cationic function of membranes containing KTpClPB is suppressed, and the electrodes begin to behave as REs starting from 50–60 mol. % of ETH500 electrolyte added to the membrane, relative to the total amount of salt.
Development of a Multichannel Membrane Reactor with a Solid Oxide Cell Design
Authors: Huang Hong , Guo Ziyue , Samsun Remzi Can , Baumann Stefan , Margaritis Nikolaos , Meulenberg Wilhelm Albert , Peters Ralf , Stolten Detlef
Published: January 2023

In this study, we aim to adapt a solid oxide cell (SOC) to a membrane reactor for general chemical reactions to leverage the readily available multichannel design of the SOC. As a proof-of-concept, the developed reactor is tested for syngas production by the partial oxidation of methane using oxygen ion transport membranes (ITMs) to achieve oxygen separation and permeation. A La0.6Sr0.4Co0.2Fe0.8O3−δ (LSCF) membrane and Ni/MgAl2O4 catalyst are used for oxygen permeation and the partial oxidation of methane, respectively. ANSYS Fluent is used to assess the reactor performance with the help of computational fluid dynamics (CFD) simulations. The membrane permeation process is chemical kinetics achieved by user-defined functions (UDFs). The simulation results show that the oxygen permeation rate depends on the temperature, air, and fuel flow rates, as well as the occurrence of reactions, which is consistent with the results reported in the literature. During isothermal operation, the product composition and the species distribution in the reactor change with the methane flow rate. When the molar ratio of fed methane to permeated oxygen is 2.0, the methane conversion and CO selectivity reach a high level, namely 95.8% and 97.2%, respectively, which agrees well with the experimental data reported in the literature. Compared to the isothermal operation, the methane conversion of the adiabatic operation is close to 100%. Still, the CO selectivity only reaches 61.6% due to the hot spot formation of 1491 K in the reactor. To reduce the temperature rise in the adiabatic operation, reducing the methane flow rate is an approach, but the price is that the productivity of syngas is sacrificed as well. In conclusion, the adaption of the SOC to a membrane reactor is achieved, and other reaction applications can be explored in the same way.
Anti-Heliobacter pylori and Anti-Inflammatory Potential of Salvia officinalis Metabolites: In Vitro and In Silico Studies
Authors: Alomar Hatun A. , Elkady Wafaa M. , Abdel-Aziz Marwa M. , Ibrahim Taghreed A. , Fathallah Noha
Published: January 2023

Due to its rising antibiotic resistance and associated inflammations, Helicobacter pylori poses a challenge in modern medicine. Salvia officinalis, a member of the Lamiaceae family, is a promising medicinal herb. In this regard, a phytochemical screening followed by GC-MS and LC-MS was done to evaluate the chemical profile of the total ethanolic extract (TES) and the essential oil, respectively. The anti-H. pylori and the anti-inflammatory activities were evaluated by a micro-well dilution technique and COX-2 inhibition assay. Potential anti-H. pylori inhibitors were determined by an in silico study. The results revealed that the main metabolites were flavonoids, sterols, volatile oil, saponins, and carbohydrates. The LC-MS negative ionization mode demonstrated 12 compounds, while GC-MS showed 21 compounds. Carnosic acid (37.66%), epirosmanol (20.65%), carnosol1 (3.3%), and 12-O-methyl carnosol (6.15%) were predominated, while eucalyptol (50.04%) and camphor (17.75%) were dominant in LC-MS and GC-MS, respectively. TES exhibited the strongest anti-H. pylori activity (3.9 µg/mL) asymptotic to clarithromycin (0.43 µg/mL), followed by the oil (15.63 µg/mL). Carnosic acid has the best-fitting energy to inhibit H. pylori (−46.6769 Kcal/mol). TES showed the highest reduction in Cox-2 expression approaching celecoxib with IC50 = 1.7 ± 0.27 µg/mL, followed by the oil with IC50 = 5.3 ± 0.62 µg/mL. Our findings suggest that S. officinalis metabolites with anti-inflammatory capabilities could be useful in H. pylori management. Further in vivo studies are required to evaluate and assess its promising activity.
GAPDH Is a Novel Ferroptosis-Related Marker and Correlates with Immune Microenvironment in Lung Adenocarcinoma
Authors: Ouyang Xiaohu , Zhu Rui , Lin Lan , Wang Xunxun , Zhuang Qigang , Hu Desheng
Published: January 2023

Lung adenocarcinoma (LUAD) is a prevalent form of lung cancer with high morbidity and fatality rates. Ferroptosis is a type of programmed cell death that is iron-dependent. Recent findings have suggested that ferroptosis inducers have promising prospects for the therapy of LUAD. However, ferroptosis-related gene expression in LUAD and its relationship with the tumor prognosis and tumor immune microenvironment remain unknown. We identified a total of 638 ferroptosis-related genes, built a LUAD ferroptosis-related risk model (FRRM) with the help of Least Absolute Shrinkage Selection Operator (LASSO) regression analysis based on The Cancer Genome Atlas (TCGA) database, split LUAD patients into high- and low-risk clusters, and verified the model utilizing the Gene Expression Omnibus (GEO) database. The results of the FRRM’s principal component analysis (PCA) demonstrated its strong predictive power. Further, univariate and multivariate Cox and AUC curve analyses demonstrated that the model was independent of other clinical traits and served as an independent prognostic factor. The nomogram demonstrated strong predictive power for overall survival, according to calibration plots. We also explored variations in clinical characteristics, immune cell infiltration, immune-related function, and functional pathways between the high- and low-risk groups. Additionally, we used a protein–protein interaction (PPI) network of various genes in the two groups to search for potential target genes. GAPDH was then chosen for a follow-up investigation. An analysis was performed on the relationship between GAPDH and variations in survival prognosis, clinical traits, immune cell infiltration, immune checkpoints, and immunotherapy. In vitro tests further supported the probable functions of GAPDH as a ferroptosis marker in LUAD. In conclusion, a novel ferroptosis-related prognostic gene, GAPDH, was discovered, whose expression was connected to the tumor immune microenvironment. The combination of immunotherapy and the targeting of GAPDH to induce ferroptosis in LUAD may provide a novel therapeutical option.
Acknowledgment to the Reviewers of Methane in 2022
Authors:   Methane Editorial Office
Published: January 2023

High-quality academic publishing is built on rigorous peer review [...]
Activation Enhancement and Grain Size Improvement for Poly-Si Channel Vertical Transistor by Laser Thermal Annealing in 3D NAND Flash
Authors: Yang Tao , Xia Zhiliang , Fan Dongyu , Zhao Dongxue , Xie Wei , Yang Yuancheng , Liu Lei , Zhou Wenxi , Huo Zongliang
Published: January 2023

The bit density is generally increased by stacking more layers in 3D NAND Flash. Lowering dopant activation of select transistors results from complex integrated processes. To improve channel dopant activation, the test structure of vertical channel transistors was used to investigate the influence of laser thermal annealing on dopant activation. The activation of channel doping by different thermal annealing methods was compared. The laser thermal annealing enhanced the channel activation rate by at least 23% more than limited temperature rapid thermal annealing. We then comprehensively explore the laser thermal annealing energy density on the influence of Poly-Si grain size and device performance. A clear correlation between grain size mean and grain size sigma, large grain size mean and sigma with large laser thermal annealing energy density. Large laser thermal annealing energy density leads to tightening threshold voltage and subthreshold swing distribution since Poly-Si grain size regrows for better grain size distribution with local grains optimization. As an enabler for next-generation technologies, laser thermal annealing will be highly applied in 3D NAND Flash for better device performance with stacking more layers, and opening new opportunities of novel 3D architectures in the semiconductor industry.
Design and Development of a MOEMS Accelerometer Using SOI Technology
Authors: Mireles José , Sauceda Ángel , Jiménez Abimael , Ramos Manuel , Gonzalez-Landaeta Rafael
Published: January 2023

The micro-electromechanical system (MEMS) sensors are suitable devices for vibrational analysis in complex systems. The Fabry–Pérot interferometer (FPI) is used due to its high sensitivity and immunity to electromagnetic interference (EMI). Here, we present the design, fabrication, and characterization of a silicon-on-insulator (SOI) MEMS device, which is embedded in a metallic package and connected to an optical fiber. This integrated micro-opto-electro-mechanical system (MOEMS) sensor contains a mass structure and handle layers coupled with four designed springs built on the device layer. An optical reading system using an FPI is used for displacement interrogation with a demodulation technique implemented in LabVIEW®. The results indicate that our designed MOEMS sensor exhibits a main resonant frequency of 1274 Hz with damping ratio of 0.0173 under running conditions up to 7 g, in agreement with the analytical model. Our experimental findings show that our designed and fabricated MOEMS sensor has the potential for engineering application to monitor vibrations under high-electromagnetic environmental conditions.
Wide-Angle Scanning Graphene-Biased Terahertz Coding Meta-Surface
Authors: Xu Yangyang , Yang Rui , Wang Yan
Published: January 2023

We demonstrate a reconfigurable beam steerable meta-surface through a graphene-biased slot-array over a grounded quartz substrate. More specifically, the graphene meta-elements can be dynamically tuned to program the radiations by applying adequate DC bias voltages to different gating pads, capable of turning on or off the releasing slots of the guided fields as adjustable switches. In particular, such a graphene-biased terahertz meta-surface will achieve a wide-angle steerable beam at a fixed frequency and the scanning directions can further be modulated when varying the frequency at a certain state of the graphene, thus should pave the way for building up more advanced reconfigurable transceivers and sensors in terahertz wireless electronics.
Early Diagnosis of Late-Onset Neonatal Sepsis Using a Sepsis Prediction Score
Authors: Sofouli Georgia Anna , Tsintoni Asimina , Fouzas Sotirios , Vervenioti Aggeliki , Gkentzi Despoina , Dimitriou Gabriel
Published: January 2023

Sepsis represents a common cause of morbidity in the Neonatal Intensive Care Unit (NICU). Our objective was to assess the value of clinical and laboratory parameters in predicting septicemia (positive blood culture) in NICU infants. In the first part of the present study (derivation cohort) we retrospectively reviewed the clinical files of 120 neonates with symptoms of suspected sepsis and identified clinical and laboratory parameters associated with proven sepsis on the day the blood culture was taken, as well as 24 h and 48 h earlier. These parameters were combined into a sepsis prediction score (SPS). Subsequently (validation study), we prospectively validated the performance of the SPS in a cohort of 145 neonates. The identified parameters were: temperature instability, platelet count < 150,000/mm3, feeding volume decrease > 20%, changes in blood glucose > 50%, CRP > 1 mg/dL, circulatory and respiratory deterioration. In the retrospective cohort, on the day the blood culture was obtained, a SPS ≥ 3 could predict sepsis with 82.54% sensitivity, 85.96% specificity, 5.88 PLR (Positive Likelihood Ratio), 0.20 NLR (Negative Likelihood Ratio), 86.67% PPV (Positive Predictive Value), 81.67% NPV (Negative Predictive Value) and 84.17% accuracy. In the prospective cohort, on the day the blood culture was obtained, a SPS ≥ 3 could predict sepsis with 76.60% sensitivity, 72.55% specificity, 2.79 PLR, 0.32 NLR, 83.72% PPV, 62.71% NPV and 75.17% accuracy. We concluded that this combination of clinical and laboratory parameters may assist in the prediction of septicemia in NICUs.
Disintegration of Six Different Quartz Types during Heating to 1600 °C
Authors: Folstad Marit Buhaug , Yu Han , Wang Haijuan , Tangstad Merete
Published: January 2023

This work investigates the high temperature behavior of six different quartz types A, B, C, D, F and G during heating to elevated temperatures. These quartz types contain different amounts of impurities, from 1% to 0.1%, and have earlier shown different degree of disintegration during heating. Melting experiments to 1750 °C have been performed to find softening and melting temperatures, and it is found that there are significant variations between the different quartz types. A higher content of impurities lowers the softening and melting temperature. The quartz surface has also been studied during heating to 1600 °C in a high temperature confocal microscope. From this, it is found that disintegration mainly happens at two temperature intervals, ~300–600 °C and ~1300–1600 °C, and is mostly due to volume changes in either the SiO2 matrix or the impurity areas. The cracks occur from impurity areas, expanding grain boundaries, damaged or uneven SiO2 surface and in some cases from the cavities from the escaped fluid inclusions.
Probing the Potential Energy Profile of the I + (H2O)3 → HI + (H2O)2OH Forward and Reverse Reactions: High Level CCSD(T) Studies with Spin-Orbit Coupling Included
Authors: Zhang Xinyuan , Chen Xiaoting , Lin Yan , Meng Yan , Li Guoliang , Xie Yaoming , Schaefer Henry F.
Published: January 2023

Three different pathways for the atomic iodine plus water trimer reaction I + (H2O)3 → HI + (H2O)2OH were preliminarily examined by the DFT-MPW1K method. Related to previous predictions for the F/Cl/Br + (H2O)3 reactions, three pathways for the I + (H2O)3 reaction are linked in terms of geometry and energetics. To legitimize the results, the “gold standard” CCSD(T) method was employed to investigate the lowest-lying pathway with the correlation-consistent polarized valence basis set up to cc-pVQZ(-PP). According to the CCSD(T)/cc-pVQZ(-PP)//CCSD(T)/cc-pVTZ(-PP) results, the I + (H2O)3 → HI + (H2O)2OH reaction is predicted to be endothermic by 47.0 kcal mol−1. The submerged transition state is predicted to lie 43.7 kcal mol−1 above the separated reactants. The I···(H2O)3 entrance complex lies below the separated reactants by 4.1 kcal mol−1, and spin-orbit coupling has a significant impact on this dissociation energy. The HI···(H2O)2OH exit complex is bound by 4.3 kcal mol−1 in relation to the separated products. Compared with simpler I + (H2O)2 and I + H2O reactions, the I + (H2O)3 reaction is energetically between them in general. It is speculated that the reaction between the iodine atom and the larger water clusters may be energetically analogous to the I + (H2O)3 reaction. The iodine reaction I + (H2O)3 is connected with the analogous valence isoelectronic bromine/chlorine reactions Br/Cl + (H2O)3 but much different from the F + (H2O)3 reaction. Significant difference with other halogen systems, especially for barrier heights, are seen for the iodine systems.
Green Synthesis of Flower-Like Carrageenan-Silver Nanoparticles and Elucidation of Its Physicochemical and Antibacterial Properties
Authors: Jaffar Syafiqah Syazwani , Saallah Suryani , Misson Mailin , Siddiquee Shafiquzzaman , Roslan Jumardi , Lenggoro Wuled
Published: January 2023

Herein, we report the green synthesis of flower-like carrageenan-silver nanoparticles (c-AgNPs) through a facile hydrothermal reaction at 90 °C for 2 h. The reduction of silver nitrate (AgNO3) to c-AgNPs was evident by the colour change of the solution from colourless to dark brown and further confirmed by a UV-Vis surface plasmon resonance (SPR) peak at ~420 nm. The FTIR spectra showed that the abundance of functional groups present in the carrageenan were responsible for the reduction and stabilisation of the c-AgNPs. The XRD pattern confirmed the crystalline nature and face-centred cubic structure of the c-AgNPs, while the EDX analysis showed the presence of a high composition of elemental silver (85.87 wt%). Interestingly, the morphological characterisations by SEM and FE-SEM revealed the formation of flower-like c-AgNPs composed of intercrossed and random lamellar petals of approximately 50 nm in thickness. The growth mechanism of flower-like c-AgNPs were elucidated based on the TEM and AFM analyses. The c-AgNPs displayed promising antibacterial properties against E. coli and S. aureus, with zones of inhibition ranging from 8.0 ± 0.0 to 11.7 ± 0.6 mm and 7.3 ± 0.6 to 9.7 ± 0.6 mm, respectively, as the concentration of c-AgNPs increased from 0.1 to 4 mg/mL.
In Silico Identification of 1-DTP Inhibitors of Corynebacterium diphtheriae Using Phytochemicals from Andrographis paniculata
Authors: Al-Khayri Jameel M. , Dubey Sakshi , Thirumoorthy Gopishankar , Nagella Praveen , Rezk Adel Abdel-Sabour , Shehata Wael Fathi
Published: January 2023

A number of phytochemicals have been identified as promising drug molecules against a variety of diseases using an in-silico approach. The current research uses this approach to identify the phyto-derived drugs from Andrographis paniculata (Burm. f.) Wall. ex Nees (AP) for the treatment of diphtheria. In the present study, 18 bioactive molecules from Andrographis paniculata (obtained from the PubChem database) were docked against the diphtheria toxin using the AutoDock vina tool. Visualization of the top four molecules with the best dockscore, namely bisandrographolide (−10.4), andrographiside (−9.5), isoandrographolide (−9.4), and neoandrographolide (−9.1), helps gain a better understanding of the molecular interactions. Further screening using molecular dynamics simulation studies led to the identification of bisandrographolide and andrographiside as hit compounds. Investigation of pharmacokinetic properties, mainly ADMET, along with Lipinski’s rule and binding affinity considerations, narrowed down the search for a potent drug to bisandrographolide, which was the only molecule to be negative for AMES toxicity. Thus, further modification of this compound followed by in vitro and in vivo studies can be used to examine itseffectiveness against diphtheria.
Application of Natural Deep Eutectic Solvents for Extraction of Bioactive Components from Rhodiola rosea (L.)
Authors: Tsvetov Nikita , Paukshta Oksana , Fokina Nadezhda , Volodina Natalia , Samarov Artemiy
Published: January 2023

Rhodiola rosea (L.) is a valuable source of nutrients. Nutrients have adaptogenic, immunostimulating, nootropic, anti-inflammatory and anti-cancer properties. Natural deep eutectic solvents (NADES) consisting of choline chloride and malonic, malic, tartaric or citric acids have been first used to extract biologically active substances from R. rosea. The total content of polyphenols has been determined by the Folin–Ciocalteu method for all extracts. Antioxidant activity has been determined by the phosphomolybdate method, and antiradical activity has been determined by the 2,2-diphenyl-1-picrylhydrazyl (DPPH) method. Rosavin concentration has been determined by high-performance liquid chromatography (HPLC). Extraction kinetics has been evaluated regarding the effectiveness of NADES with each other and with reference solvents (water and 50% ethanol) has been made. Extraction conditions have been optimized according to the Box–Behnken design of the experiment. The optimal parameters of the extraction process have been established. The antibacterial activity of NADES-based extracts against bacterial cultures of Micrococcus luteus, Pseudomonas fluorescens, and Bacillus subtilis has been studied.
In Vitro Digestibility, Biological Activity, and Physicochemical Characterization of Proteins Extracted from Conventionally and Organically Cultivated Hempseed (Cannabis sativa L.)
Authors: Khalesi Mohammadreza , Gcaza Luthando , FitzGerald Richard J.
Published: January 2023

The proteins from two conventionally (CC1 and CC2) and one organically cultivated (OC) hempseed samples were extracted (by alkaline solubilization followed by isoelectric precipitation) and compared in terms of their physicochemical, digestibility and in vitro bioactivity properties. The OC hempseed had higher total protein and lower nonprotein nitrogen content. Protein extracts showed bimodal particle size distributions, with OC showing the smallest and CC1 the largest mean particle diameter (d(0.5)), i.e., 89.0 and 120.0 µm, respectively. Chromatographic analysis showed similar protein profiles for all three protein extracts. The protein extracts were subjected to in vitro simulated gastrointestinal digestion (SGID). Degree of hydrolysis (DH) measurement showed that the highest extent of digestion upon SGID was associated with CC1 (11.0 ± 1.5%), which also had the lowest in vitro antioxidant activity. Only the OC and OC digested samples had lipase inhibitory activity. The results indicate that the cultivation method impacted the composition, physicochemical, digestibility, and biofunctional properties of hempseed proteins.
Site-Specific Antibody Conjugation with Payloads beyond Cytotoxins
Authors: Zhou Qun
Published: January 2023

As antibody–drug conjugates have become a very important modality for cancer therapy, many site-specific conjugation approaches have been developed for generating homogenous molecules. The selective antibody coupling is achieved through antibody engineering by introducing specific amino acid or unnatural amino acid residues, peptides, and glycans. In addition to the use of synthetic cytotoxins, these novel methods have been applied for the conjugation of other payloads, including non-cytotoxic compounds, proteins/peptides, glycans, lipids, and nucleic acids. The non-cytotoxic compounds include polyethylene glycol, antibiotics, protein degraders (PROTAC and LYTAC), immunomodulating agents, enzyme inhibitors and protein ligands. Different small proteins or peptides have been selectively conjugated through unnatural amino acid using click chemistry, engineered C-terminal formylglycine for oxime or click chemistry, or specific ligation or transpeptidation with or without enzymes. Although the antibody protamine peptide fusions have been extensively used for siRNA coupling during early studies, direct conjugations through engineered cysteine or lysine residues have been demonstrated later. These site-specific antibody conjugates containing these payloads other than cytotoxic compounds can be used in proof-of-concept studies and in developing new therapeutics for unmet medical needs.
Preparation of Coupling Catalyst HamZIF-90@Pd@CALB with Tunable Hollow Structure for Efficient Dynamic Kinetic Resolution of 1-Phenylethylamine
Authors: Li Pengcheng , Zhu Jingjing , Zhang Hongyu , Wang Lan , Wang Shulin , Zhang Mengting , Wu Jianping , Yang Lirong , Xu Gang
Published: January 2023

Chiral amines are essential components for many pharmaceuticals and agrochemicals. However, the difficulty in obtaining enantiomerically pure amines limits their application. In this study, hollow amorphous ZIF-90 (HamZIF-90) materials were prepared by template engraving, and chemical–enzyme coupling catalysts (HamZIF-90@Pd@CALB) were constructed for the chiral resolution of 1-phenylethylamine. Different from conventional materials, HamZIF-90 had tunable hollow structures by altering its central node zinc ion concentrations, and the embedded hydrogel template gave it more pore structures, which facilitated the loading of enzyme molecules and Pd nanoparticles (NPs). The establishment of the coupling catalysts shortened the mass transfer distance of the reactant molecules between the metal nanoparticles and the enzyme catalyst in the dynamic kinetic resolution (DKR) reaction, resulting in 98% conversion of 1-phenylethylamine and 93% selectivity of Sel.R-amide. The proposal of this idea provided a good idea for future tailor-made MOFs loaded with chemical and enzyme coupled catalyst.
Directed Lithiation of Protected 4-Chloropyrrolopyrimidine: Addition to Aldehydes and Ketones Aided by Bis(2-dimethylaminoethyl)ether
Authors: Bjørnstad Frithjof , Sundby Eirik , Hoff Bård Helge
Published: January 2023

Pyrrolopyrimidines are important scaffolds for the preparation of bioactive molecules. Therefore, developing efficient and flexible ways for selective functionalization of the pyrrolopyrimidine skeleton is of interest. We have investigated lithiation-addition at C-6 of protected 4-chloro-7H-pyrrolo [2,3-d]pyrimidine as a route to new building blocks for medicinal chemistry. It was found that bis(2-dimethylaminoethyl) ether as an additive increased the yield in the additional reaction with benzaldehyde. Deuterium oxide quench experiments showed that this additive offered both a higher degree of lithiation and increased stability of the lithiated intermediate. The substrate scope of the protocol was investigated with 16 aldehydes and ketones, revealing the method to be excellently suited for reaction with aldehydes, cyclohexanone derivatives and 2,2,2-trifluoroacetophenone, while being less efficient for acetophenones. Yields in the range of 46–93% were obtained.
Synthesis and Antimicrobial Activity Evaluation of Homodrimane Sesquiterpenoids with a Benzimidazole Unit
Authors: Lungu Lidia , Blaja Svetlana , Cucicova Caleria , Ciocarlan Alexandru , Barba Alic , Kulcițki Veaceslav , Shova Sergiu , Vornicu Nicoleta , Geana Elisabeta-Irina , Mangalagiu Ionel I. , Aricu Aculina
Published: January 2023

Herein we report a feasible study concerning the synthesis and the in vitro antimicrobial activity of some new homodrimane sesquiterpenoids with a benzimidazole unit. Based on some homodrimane carboxylic acids, on their acyl chlorides and intermediate monoamides, a series of seven N-homodrimenoyl-2-amino-1,3-benzimidazoles and 2-homodrimenyl-1,3-benzimidazoles was synthesized. The syntheses involved the decarboxylative cyclization and condensation of the said acids or acyl chlorides with o-phenylendiamine and 2-aminobenzimidazole, as well as the p-TsOH-mediated cyclodehydration of the said monoacylamides. The structures of the synthesized compounds have been fully confirmed, including by the X-ray diffraction. Their biological activities were evaluated on five species of fungi (Aspergillus niger, Fusarium solani, Penicillium chrysogenum, P. frequentans, and Alternaria alternata) and two strains of bacteria (Bacillus sp. and Pseudomonas aeruginosa). Compounds 7 and 20 showed higher antifungal (MIC = 0.064 and 0.05 μg/mL) and antibacterial (MIC = 0.05 and 0.032 μg/mL) activities compared to those of the standards: caspofungin (MIC = 0.32 μg/mL) and kanamycin (MIC = 2.0 μg/mL), and compounds 4, 10, 14, and 19 had moderate activities.
Heterogeneous Photocatalysis as a Potent Tool for Organic Synthesis: Cross-Dehydrogenative C–C Coupling of N-Heterocycles with Ethers Employing TiO2/N-Hydroxyphthalimide System under Visible Light
Authors: Lopat’eva Elena R. , Krylov Igor B. , Segida Oleg O. , Merkulova Valentina M. , Ilovaisky Alexey I. , Terent’ev Alexander O.
Published: January 2023

Despite the obvious advantages of heterogeneous photocatalysts (availability, stability, recyclability, the ease of separation from products and safety) their application in organic synthesis faces serious challenges: generally low efficiency and selectivity compared to homogeneous photocatalytic systems. The development of strategies for improving the catalytic properties of semiconductor materials is the key to their introduction into organic synthesis. In the present work, a hybrid photocatalytic system involving both heterogeneous catalyst (TiO2) and homogeneous organocatalyst (N-hydroxyphthalimide, NHPI) was proposed for the cross-dehydrogenative C–C coupling of electron-deficient N-heterocycles with ethers employing t-BuOOH as the terminal oxidant. It should be noted that each of the catalysts is completely ineffective when used separately under visible light in this transformation. The occurrence of visible light absorption upon the interaction of NHPI with the TiO2 surface and the generation of reactive phthalimide-N-oxyl (PINO) radicals upon irradiation with visible light are considered to be the main factors determining the high catalytic efficiency. The proposed method is suitable for the coupling of π-deficient pyridine, quinoline, pyrazine, and quinoxaline heteroarenes with various non-activated ethers.
Study of Lithium-Extraction Systems Based on Benzo-15-Crown-5 Ether and Alkylimidazolium-Based Ionic Liquid
Authors: Bezdomnikov Alexey A. , Demina Liudmila I. , Kuz’mina Lyudmila G. , Kostikova Galina V. , Zhilov Valeriy I. , Tsivadze Aslan Yu.
Published: January 2023

The extraction of lithium from aqueous solutions of LiNTf2 and LiCl salts using benzo-15-crown-5 ether (B15C5) as an extractant in [C8mim][NTf2] ionic liquid was studied. The transition of the extractant into the aqueous phase and the distribution of Cl− ions during lithium extraction from LiCl solutions were determined. LiNTf2 complexes with B15C5 with different LiNTf2:B15C5 ratios were isolated for the first time and characterized via X-ray diffraction and IR spectroscopy. Differences in the extraction process of LiCl and LiNTf2 were determined via an infrared spectroscopic study of the extraction systems.
Halogen-Doped Chevrel Phase Janus Monolayers for Photocatalytic Water Splitting
Authors: Sukhanova Ekaterina V. , Sagatov Nursultan E. , Oreshonkov Aleksandr S. , Gavryushkin Pavel N. , Popov Zakhar I.
Published: January 2023

Chevrel non-van der Waals crystals are promising candidates for the fabrication of novel 2D materials due to their versatile crystal structure formed by covalently bonded (Mo6X8) clusters (X–chalcogen atom). Here, we present a comprehensive theoretical study of the stability and properties of Mo-based Janus 2D structures with Chevrel structures consisting of chalcogen and halogen atoms via density functional theory calculations. Based on the analysis performed, we determined that the S2Mo3I2 monolayer is the most promising structure for overall photocatalytic water-splitting application due to its appropriate band alignment and its ability to absorb visible light. The modulated Raman spectra for the representative structures can serve as a blueprint for future experimental verification of the proposed structures.
Size Effect of Electrical and Optical Properties in Cr2+:ZnSe Nanowires
Authors: Zhang Yuqin , He Shi , Yao Honghong , Zuo Hao , Liu Shuang , Yang Chao , Feng Guoying
Published: January 2023

Previous studies have shown that the nano-crystallization process has an appreciable impact on the luminescence properties of nanocrystals, which determines their defect state composition, size and morphology. This project aims to explore the influence of nanocrystal size on the electrical and optical properties of Cr2+:ZnSe nanowires. A first-principles study of Cr2+:ZnSe nanowires with different sizes was carried out at 0 K in the density functional framework. The Cr2+ ion was found to prefer to reside at the surface of ZnSe nanowires. As the size of the nanocrystals decreased, a considerable short-wave-length shift in the absorption of the vis-near infrared wavelength was observed. A quantum mechanism for the wavelength tunability was discussed.
One-Pot Synthesis of Dual Color-Emitting CDs: Numerical and Experimental Optimization towards White LEDs
Authors: Minervini Gianluca , Madonia Antonino , Panniello Annamaria , Fanizza Elisabetta , Curri Maria Lucia , Striccoli Marinella
Published: January 2023

Carbon Dots (CDs) are fluorescent carbon-based nanoparticles that have attracted increasing attention in recent years as environment-friendly and cost-effective fluorophores. An application that can benefit from CDs in a relatively short-term perspective is the fabrication of color-converting materials in phosphor-converted white LEDs (WLEDs). In this work we present a one-pot solvothermal synthesis of polymer-passivated CDs that show a dual emission band (in the green and in the red regions) upon blue light excitation. A purposely designed numerical approach enables evaluating how the spectroscopic properties of such CDs can be profitable for application in WLEDs emulating daylight characteristics. Subsequently, we fabricate nanocomposite coatings based on the dual color-emitting CDs via solution-based strategies, and we compare their color-converting properties with those of the simulated ones to finally accomplish white light emission. The combined numerical and experimental approach can find a general use to reduce the number of experimental trial-and-error steps required for optimization of CD optical properties for lighting application.
Wide-Temperature Tunable Phonon Thermal Switch Based on Ferroelectric Domain Walls of Tetragonal KTN Single Crystal
Authors: Zhang Shaodong , Li Shuangru , Wei Lei , Zhang Huadi , Wang Xuping , Liu Bing , Zhang Yuanyuan , Zhang Rui , Qiu Chengcheng
Published: January 2023

Ferroelectric domain walls (DWs) of perovskite oxide materials, which can be written and erased by an external electric field, offer the possibility to dynamically manipulate phonon scattering and thermal flux behavior. Different from previous ferroelectric materials, such as BaTiO3, PbTiO3, etc., with an immutable and low Curie temperature. The Curie temperature of perovskite oxide KTa1−xNbxO3 (KTN) crystal can be tuned by altering the Ta/Nb ratio. In this work, the ferroelectric KTa0.6Nb0.4O3 (KTN) single crystal is obtained by the Czochralski method. To understand the role of ferroelectric domains in thermal transport behavior, we perform a nonequilibrium molecular dynamics (NEMD) calculation on monodomain and 90° DWs of KTN at room temperature. The calculated thermal conductivity of monodomain KTN is 9.84 W/(m·k), consistent with experimental results of 8.96 W/(m·k), and distinctly decreased with the number of DWs indicating the outstanding performance of the thermal switch. We further evaluate the thermal boundary resistance (TBR) of KTN DWs. An interfacial thermal resistance value of 2.29 × 10−9 K·m2/W and a large thermal switch ratio of 4.76 was obtained for a single DW of KTN. Our study shows that the ferroelectric KTN can provide great potential for the application of thermal switch at room temperature and over a broad temperature range.
Manufacturing Strategies for Graphene Derivative Nanocomposites—Current Status and Fruitions
Authors: Kausar Ayesha , Ahmad Ishaq , Eisa M. H. , Maaza Malik , Khan Hamdullah
Published: January 2023

This review article highlights essential manufacturing strategies for the formation of graphene reinforced polymeric nanocomposites. For graphene reinforced thermoplastic, thermosetting and conducting matrix nanomaterials have been manufactured using solution casting, melt blending, in situ polymerization, electrospinning, 3D printing, and several other techniques. Solution processing has been well thought-out as an advantageous technique, relative to melt mixing, in terms of graphene dispersion in polymeric matrices. An in situ polymerization process has also been considered valuable to form homogeneously dispersed polymer/graphene nanocomposites having superior physical characteristics. Nevertheless, the manufacturing techniques for polymer/graphene nanocomposites have relative advantages and disadvantages to be considered for graphene-based nanocomposites. Moreover, numerous challenges need to be overcome to optimize the processing parameters for the fabrication of high-performance polymer/graphene nanocomposites.
Resveratrol Food Supplement Products and the Challenges of Accurate Label Information to Ensure Food Safety for Consumers
Authors: Bensa Maja , Vovk Irena , Glavnik Vesna
Published: January 2023

The food supplement market is growing as many consumers wish to complement their nutrient intake. Despite all the regulations in place to ensure food supplements safety, there are still many cases of irregularities reported especially connected to internet sales. Twenty resveratrol food supplement products sold on the Slovenian market were evaluated on their compliance of declared vs. determined resveratrol content, as well as the compliance of labels with the European Union (EU) and Slovenian regulatory requirements. Both the ingredient contents and food information are important parts of food safety. Analyses of 20 food supplements performed using high-performance thin-layer chromatography (HPTLC) coupled with densitometry showed that 95% of products had contents different from what was declared and 55% of products contained higher contents than declared. In 25% of the products the determined content per unit exceeded the maximum level (150 mg/day) specified in EU novel food conditions for food supplement with trans-resveratrol. Evaluation of the 20 food supplement labels included mandatory and voluntary food information, food supplement information, novel food information, health claims and nutrition claims. Most labels contained the necessary information, but multiple errors were observed ranging from typos to misleading practices. From a food safety perspective there is still a lot of improvement needed in the field of food supplements.
Vitamin D and Bone: A Story of Endocrine and Auto/Paracrine Action in Osteoblasts
Authors: van Driel Marjolein , van Leeuwen Johannes P. T. M.
Published: January 2023

Despite its rigid structure, the bone is a dynamic organ, and is highly regulated by endocrine factors. One of the major bone regulatory hormones is vitamin D. Its renal metabolite 1α,25-OH2D3 has both direct and indirect effects on the maintenance of bone structure in health and disease. In this review, we describe the underlying processes that are directed by bone-forming cells, the osteoblasts. During the bone formation process, osteoblasts undergo different stages which play a central role in the signaling pathways that are activated via the vitamin D receptor. Vitamin D is involved in directing the osteoblasts towards proliferation or apoptosis, regulates their differentiation to bone matrix producing cells, and controls the subsequent mineralization of the bone matrix. The stage of differentiation/mineralization in osteoblasts is important for the vitamin D effect on gene transcription and the cellular response, and many genes are uniquely regulated either before or during mineralization. Moreover, osteoblasts contain the complete machinery to metabolize active 1α,25-OH2D3 to ensure a direct local effect. The enzyme 1α-hydroxylase (CYP27B1) that synthesizes the active 1α,25-OH2D3 metabolite is functional in osteoblasts, as well as the enzyme 24-hydroxylase (CYP24A1) that degrades 1α,25-OH2D3. This shows that in the past 100 years of vitamin D research, 1α,25-OH2D3 has evolved from an endocrine regulator into an autocrine/paracrine regulator of osteoblasts and bone formation.
Association between Micronutrient-Related Dietary Pattern and Cognitive Function among Persons 55 Years and Older in China: A Longitudinal Study
Authors: Zhang Xiaofan , Huang Feifei , Zhang Jiguo , Wei Yanli , Bai Jing , Wang Huijun , Jia Xiaofang
Published: January 2023

Appropriate dietary patterns for preserving cognitive function in China remains unknown. This study explored the association between dietary pattern and cognitive function in the Chinese population. A total of 6308 adults aged 55 and above who participated in the China Health and Nutrition Survey at least two waves from 1997 to 2018 were selected. The dietary pattern was determined using the reduced rank regression method with responses regarding vitamin C, vitamin E, zinc, iron, copper, and selenium intakes. We used a three-level random coefficient model to evaluate the association. A “vegetable-pork” dietary pattern characterized by high intakes of Legume products, vegetables, fruits, nuts, pork, fish, and plant oil was identified. Compared to the first quartile (Q1) of dietary scores, the regression coefficients (p value) for the global cognitive score across Q2, Q3, and Q4 were 0.27 (p = 0.030), 0.45 (p < 0.001), and 0.50 (p < 0.001), respectively. The adjusted odds ratios (ORs) and the 95% confidence intervals (CIs) for poor cognition across Q2, Q3, and Q4 were 0.82 (0.73 to 0.93), 0.79 (0.69 to 0.91), and 0.74 (0.63 to 0.86), respectively. The relationship appeared to be stronger among people who were 65 years and older, women, people from the south, and smokers. Higher adherence to the “vegetable-pork” diet is associated with better cognitive function among Chinese elders.
All-Optical Simultaneous Frequency Metamorphose Contingent on a Three Parallel SOA-MZIs Copula
Authors: Termos Hassan , Tharthar Ali , Mansour Ali
Published: January 2023

In this treatise, we develop a standard modulation design to consummate concomitant frequency up mixing dependent on the three parallel SOA-MZIs by employing a sampling arrangement in Virtual Photonics Inc. (VPI) software. Each SOA-MZI is used to acquire a frequency output sampled signal at higher frequencies. Then, the amalgamation of these three mixed signals leads to a simultaneous up-conversion procedure. The peak and positive conversion gains (CGs) are compassed with the SOA-MZIs connected in parallel for frequency mixing for higher frequencies of data signals from 0.5 to 98 GHz, 1 to 98.5 GHz, and 1.5 to 99 GHz, concurrently, which are in connection with the control signal at the frequency of the fifth harmonic. Moreover, we assess the worth of the performance characterizations of the mixing system using orthogonal frequency division multiplexing (OFDM) complex modulated signals. This novel three parallel SOA-MZIs system is completed for the first time in order to achieve frequency transformation to higher frequencies. The numerically calculated CG, error vector magnitude (EVM), and bit error rate (BER) values are in exceptional concurrence with those procured through the VPI simulator. The upper bit rate that concurs the forward error correction (FEC) confines is 2 Gbit/s for OFDM modulations. The three parallel SOA-MZIs setup leads to well-recognized results and it is deemed as a superb system due to its good achievement. Subsequently, this system is analyzed in order to contrast with our previous systems based on a signal SOA-MZI and a cascaded SOA-MZIs link. Furthermore, this comparison shows that the three parallel SOA-MZIs system has perfect efficiency and quality.