bluuebunny/crossref_metadata_2025 huggingface dataset:
Ex-Ante Eco-Efficiency Assessment of Dendromass Production: Conception and Experiences of an Innovation Project
Authors: Hesser Franziska , Groiß-Fürtner Daniela , Woitsch Leona , Mair-Bauernfeind Claudia
Published: April 2023

Rising demand for bio-based products exerts growing pressure on natural resources such as wood. The agricultural technique of short rotation coppice (SRC) to produce dendromass from fast growing trees has gained relevance to ease the pressure of demand for wood from forests. The European-funded project Dendromass4Europe supports the establishment of SRC in Western Slovakia and its biomass use for four new bio-based materials, in the context of a developing bioeconomy. Along with the development of the SRC and material value chains, eco-efficiency assessment is carried out to anticipate areas of critical concern and derive measures for improvement. Among many other assessment approaches, eco-efficiency assessment was conducted by combining Life Cycle Assessment (LCA) and socio-economic assessment to optimize the whole production system towards eco-efficiency. An LCA study provided necessary data to assess the environmental performance. The added value and revenue results from the socio-economic assessment were used to assess the economic performance. The value chain of the moulded fibre parts shows the best eco-efficiency value, but only because its economic performance is comparatively strong. The lightweight boards have the least environmental impact but do not perform so well in terms of eco-efficiency. The overall eco-efficiency of the full value chain can be optimized only with a specific combination of all four dendromass-based materials within the whole production system.
Evaluation of Drought Responses in Two Tropaeolum Species Used in Landscaping through Morphological and Biochemical Markers
Authors: Mircea Diana M. , Calone Roberta , Shakya Rashmi , Zuzunaga-Rosas Javier , Sestras Radu E. , Boscaiu Monica , Sestras Adriana F. , Vicente Oscar
Published: April 2023

One of the most important challenges horticultural crops confront is drought, particularly in regions such as the Mediterranean basin, where water supplies are usually limited and will become even scarcer due to global warming. Therefore, the selection and diversification of stress-tolerant cultivars are becoming priorities of contemporary ornamental horticulture. This study explored the impact of water stress on two Tropaeolum species frequently used in landscaping. Young plants obtained by seed germination were exposed to moderate water stress (half the water used in the control treatments) and severe water stress (complete withholding of irrigation) for 30 days. Plant responses to these stress treatments were evaluated by determining several growth parameters and biochemical stress markers. The latter were analysed by spectrophotometric methods and, in some cases, by non-destructive measurements using an optical sensor. The statistical analysis of the results indicated that although the stress responses were similar in these two closely related species, T. minus performed better under control and intermediate water stress conditions but was more susceptible to severe water stress. On the other hand, T. majus had a stronger potential for adaptation to soil water scarcity, which may be associated with its reported expansion and naturalisation in different regions of the world. The variations in proline and malondialdehyde concentrations were the most reliable biochemical indicators of water stress effects. The present study also showed a close relationship between the patterns of variation of flavonoid and chlorophyll contents obtained by sensor-based and spectrophotometric methods.
A Study on Using Location-Information-Based Flow Field Reconstruction to Model the Characteristics of a Discharging Valve in a Hydrodynamic Retarder
Authors: Wei Wei , Wang Yuze , Tao Tianlang , Chen Xiuqi , Hu Naipeng , Ma Yuanqing , Yan Qingdong
Published: April 2023

In modeling the characteristics of a discharging valve in a hydrodynamic retarder, it is commonly required to determine the value of the flow area to calculate the force on the spool. However, the flow area often relies heavily on empirical or simulation data, which leads to increased uncertainty and computational cost, especially with the variation in the spool displacement. To overcome these shortcomings, Res-SE-U-Nets (networks that combine residual connections, squeeze-and-excitation blocks, and U-Net) are used to reconstruct the velocity field, and they have shown exceptional performance in image-to-image mapping tasks. The dataset of computational fluid dynamics (CFD) results for the velocity field is collected and verified using particle image velocimetry (PIV). The results show that Res-SE-U-Nets can capture the location information of the flow field using a training set of only 120 data points. By utilizing location information in velocity field reconstruction, the flow area can be directly obtained under different spool displacements and pressures to calculate the spool force. The valve characteristics calculated with this method show an error of less than 2% when compared with CFD results, which confirms the validity and effectiveness of this method. The proposed method, which utilizes location information extracted from flow field prediction results, is capable of calculating valve characteristics. This approach also demonstrates the feasibility of using Res-SE-U-Nets for flow field reconstruction.
Robustness of the Skyrmion Phase in a Frustrated Heisenberg Antiferromagnetic Layer against Lattice Imperfections and Nanometric Domain Sizes
Authors: Mohylna Mariia , Žukovič Milan
Published: April 2023

By employing GPU-implemented hybrid Monte Carlo simulations, we study the robustness of the skyrmion lattice phase (SkX) in a frustrated Heisenberg antiferromagnetic (AFM) layer on a triangular lattice with a Dzyaloshinskii–Moriya interaction in the external magnetic field against the presence of lattice imperfections (nonmagnetic impurities) and lattice finiteness. Both features are typical of experimentally accessible magnetic materials and require theoretical investigation. In the pure model of infinite size, SkX is known to be stabilized in a quite wide temperature-field window. We first study the effects of such imperfections on the SkX stability and compare them with those in the nonfrustrated ferromagnetic counterpart. The partial results of this part appeared in the conference proceedings [M. Mohylnaand M. Žukovič, Proceedings of the 36th International ECMS International Conference on Modelling and Simulation, ECMS, 2022]. We further look into whether SkX can also persist in finite clusters, i.e., zero-dimensional systems of nanometric sizes. In general, both the presence of magnetic vacancies as well as the finiteness of the system tend to destabilize any ordering. We show that in the present model, SkX can survive, albeit in a somewhat distorted form, in the impure infinite system up to a fairly large concentration of impurities, and, in the pure finite systems, down to sizes comprising merely tens of particles. Distortion of the SkX phase due to the formation of bimerons, reported in the ferromagnetic model, was not observed in the present frustrated AFM case.
A Comparative Evaluation of Self-Attention Mechanism with ConvLSTM Model for Global Aerosol Time Series Forecasting
Authors: Radivojević Dušan S. , Lazović Ivan M. , Mirkov Nikola S. , Ramadani Uzahir R. , Nikezić Dušan P.
Published: April 2023

The attention mechanism in natural language processing and self-attention mechanism in vision transformers improved many deep learning models. An implementation of the self-attention mechanism with the previously developed ConvLSTM sequence-to-one model was done in order to make a comparative evaluation with statistical testing. First, the new ConvLSTM sequence-to-one model with a self-attention mechanism was developed and then the self-attention layer was removed in order to make comparison. The hyperparameters optimization process was conducted by grid search for integer and string type parameters, and with particle swarm optimization for float type parameters. A cross validation technique was used for better evaluating models with a predefined ratio of train-validation-test subsets. Both models with and without a self-attention layer passed defined evaluation criteria that means that models are able to generate the image of the global aerosol thickness and able to find patterns for changes in the time domain. The model obtained by an ablation study on the self-attention layer achieved better outcomes for Root Mean Square Error and Euclidean Distance in regards to developed ConvLSTM-SA model. As part of the statistical test, a Kruskal–Wallis H Test was done since it was determined that the data did not belong to the normal distribution and the obtained results showed that both models, with and without the SA layer, predict similar images with patterns at the pixel level to the original dataset. However, the model without the SA layer was more similar to the original dataset especially in the time domain at the pixel level. Based on the comparative evaluation with statistical testing, it was concluded that the developed ConvLSTM-SA model better predicts without an SA layer.
An Unfitted Method with Elastic Bed Boundary Conditions for the Analysis of Heterogeneous Arterial Sections
Authors: Gahima Stephan , Díez Pedro , Stefanati Marco , Rodríguez Matas José Félix , García-González Alberto
Published: April 2023

This manuscript presents a novel formulation for a linear elastic model of a heterogeneous arterial section undergoing uniform pressure in a quasi-static regime. The novelties are twofold. First, an elastic bed support on the external boundary (elastic bed boundary condition) replaces the classical Dirichlet boundary condition (i.e., blocking displacements at arbitrarily selected nodes) for elastic solids to ensure a solvable problem. In addition, this modeling approach can be used to effectively account for the effect of the surrounding material on the vessel. Secondly, to study many geometrical configurations corresponding to different patients, we devise an unfitted strategy based on the Immersed Boundary (IB) framework. It allows using the same (background) mesh for all possible configurations both to describe the geometrical features of the cross-section (using level sets) and to compute the solution of the mechanical problem. Results on coronary arterial sections from realistic segmented images demonstrate that the proposed unfitted IB-based approach provides results equivalent to the standard finite elements (FE) for the same number of active degrees of freedom with an average difference in the displacement field of less than 0.5%. However, the proposed methodology does not require the use of a different mesh for every configuration. Thus, it is paving the way for dimensionality reduction.
Synergistic Mechanism of Designing Information Granules with the Use of the Principle of Justifiable Granularity
Authors: Wang Dan , Liu Yukang , Yu Zhenhua
Published: April 2023

The construction of information granules is a significant and interesting topic of Granular Computing (GrC) in which information granules play a vital role in representing and describing data, and it has become one of the most effective frameworks for solving complex problems. In this study, we are interested in the collaborative impacts of several different characteristics on constructing information granules, and a novel synergistic mechanism of the principle of justifiable granularity is utilized in developing information granules. The synergistic mechanism is finalized with a two-phase process—to start with, the principle of justifiable granularity and Fuzzy C-Means Clustering method are combined to develop a collection of information granules. First, the available experimental data is transformed (normalized) into fuzzy sets following the standard Fuzzy C-Means Clustering method. Then, information granules are developed based on the elements located in different clusters with the use of the principle of justifiable granularity. In the sequel, the positions of information granules are updated by considering the collaborative impacts of the other information granules with the parameters of specifying the level of influence. Experimental studies are conducted to illustrate the nature and feasibility of the proposed framework based on the synthetic data as well as a series of publicly available datasets coming from KEEL machine learning repositories.
A Comparative Study of the Fractional-Order Belousov–Zhabotinsky System
Authors: El-Tantawy Samir A. , Shah Rasool , Alrowaily Albandari W. , Shah Nehad Ali , Chung Jae Dong , Ismaeel Sherif. M. E.
Published: April 2023

In this article, we present a modified strategy that combines the residual power series method with the Laplace transformation and a novel iterative technique for generating a series solution to the fractional nonlinear Belousov–Zhabotinsky (BZ) system. The proposed techniques use the Laurent series in their development. The new procedures’ advantages include the accuracy and speed in obtaining exact/approximate solutions. The suggested approach examines the fractional nonlinear BZ system that describes flow motion in a pipe.
Comprehensive Investigation Illustrates the Role of M2 Macrophages and Its Related Genes in Pancreatic Cancer
Authors: Zhang Danying , Tang Wenqing , Shen Xizhong , Weng Shuqiang , Dong Ling
Published: April 2023

Background and Objectives: M2 macrophages play an important role in cancers. Our study aimed to illustrate the effect of M2 macrophages in pancreatic cancer (PC). Materials and Methods: The open-access data used for analysis were downloaded from The Cancer Genome Atlas Program database, as well as some online databases. R software was mainly used for data analysis based on the specific packages. Results: Here, we comprehensively investigated the role of M2 macrophages and their related genes in PC. We performed the biological enrichment of M2 macrophages in PC. Meanwhile, we identified adenosine A3 receptor (TMIGD3) as the interest gene for further analysis. The single-cell analysis showed that was mainly expressed in the Mono/Macro cells based on the data from multiple data cohorts. Biological investigation showed that TMIGD3 was primarily enriched in angiogenesis, pancreas-beta cells and TGF-beta signaling. Tumor microenvironment analysis indicated that TMIGD3 was positively correlated with monocyte_MCPCOUNTER, NK cell_MCPCOUNTER, macrophages M2_CIBERSORT, macrophage_EPIC, neutrophil_TIMER and endothelial cell_MCPCOUNTER. Interestingly, we determined that all the immune functions quantified by single sample gene set enrichment analysis algorithms were activated in the patients with high TMIGD3 expression. Conclusions: Our results provide a novel direction for the research focused on the M2 macrophages in PC. Meanwhile, TMIGD3 was identified as an M2 macrophage-related biomarker for PC.
Effect of Molecular Weight and Chemical Structure of Terminal Groups on the Properties of Porous Hollow Fiber Polysulfone Membranes
Authors: Matveev Dmitry , Raeva Alisa , Borisov Ilya , Vasilevsky Vladimir , Matveeva Yulia , Zhansitov Azamat , Khashirova Svetlana , Volkov Vladimir
Published: April 2023

For the first time, polysulfones (PSFs) were synthesized with chlorine and hydroxyl terminal groups and studied for the task of producing porous hollow fiber membranes. The synthesis was carried out in dimethylacetamide (DMAc) at various excesses of 2,2-bis(4-hydroxyphenyl)propane (Bisphenol A) and 4,4′-dichlorodiphenylsulfone, as well as at an equimolar ratio of monomers in various aprotic solvents. The synthesized polymers were studied by nuclear magnetic resonance (NMR), differential scanning calorimetry, gel permeation chromatography (GPC), and the coagulation values of 2 wt.% PSF polymer solutions in N-methyl-2-pyrollidone were determined. According to GPC data, PSFs were obtained in a wide range of molecular weights Mw from 22 to 128 kg/mol. NMR analysis confirmed the presence of terminal groups of a certain type in accordance with the use of the corresponding monomer excess in the synthesis process. Based on the obtained results on the dynamic viscosity of dope solutions, promising samples of the synthesized PSF were selected to produce porous hollow fiber membranes. The selected polymers had predominantly –OH terminal groups and their molecular weight was in the range of 55–79 kg/mol. It was found that porous hollow fiber membrane from PSF with Mw 65 kg/mol (synthesized in DMAc with an excess of Bisphenol A 1%) has a high helium permeability of 45 m3/m2∙h∙bar and selectivity α (He/N2) = 2.3. This membrane is a good candidate to be used as a porous support for thin-film composite hollow fiber membrane fabrication.
Applications of Phase Field Methods in Modeling Fatigue Fracture and Performance Improvement Strategies: A Review
Authors: Cui Haitao , Du Chenyu , Zhang Hongjian
Published: April 2023

Fatigue fracture simulation based on phase field methods is a promising numerical approach. As a typical continuum approach, phase field methods can naturally simulate complex fatigue fracture behavior. Moreover, the cracking is a natural result of the simulation without additional fracture criterion. This study first introduced the phase field fracture principle, then reviewed some recent advances in phase field methods for fatigue fracture modeling, and gave representative examples in macroscale, microscale, and multiscale structural simulations. In addition, some strategies to improve the performance of phase field models were summarized from different perspectives. The applications of phase field methods to fatigue failure demonstrate the ability to handle complex fracture behaviors under multiple loading forms and their interactions, and the methods have great potential for development. Finally, an outlook was made in four aspects: loading form, fatigue degradation criterion, coupled crystal plasticity, and performance improvement.
Annealing Effect in Amorphous Fe-Co-B-Si-Nb According to Fe/Co Ratio
Authors: Son Hyunsol , Park Jihye , Lee Hyunkyung , Choi-Yim Haein
Published: April 2023

These days, electric motor qualities and energy-saving problems are significant to our society. The critical component of these problems is related to magnetic materials. In this respect, here, we investigated the (FexCo1−x)72B19.2Si4.8Nb4 (0 ≤ x ≤ 1, at 0.1 intervals) ribbon alloys’ structural, thermal, and magnetic properties. Replacing Co with Fe turned out to increase saturation magnetization up to 127.7 emu/g and improve thermal stability. Additionally, we conducted heat treatment at 843, 893, and 943 K for 10 mins, and the annealing effect in the amorphous (FexCo1−x)72B19.2Si4.8Nb4 (0.4 ≤ x ≤ 0.9, at 0.1 intervals) ribbons on structural and magnetic properties are analyzed. The saturated magnetization (Ms) value has increased by about 20 to 30 emu/g by the heat treatment and tends to increase as the annealing temperature increases until the annealing temperature approaches 893 K. After annealing at 943 K for 10 mins, the highest saturation magnetization of 156.8 emu/g was achieved. In addition, all four samples show the same coercivity trend. The coercivity decreases when the initial heat treatment at 843 K is applied to the ribbons. However, after annealing at this high temperature, such as 893, 943 K, the Fe3B, and (Fe, Co)23B6 phases are also generated and cancel out the good soft magnetic properties of α-(Fe, Co) phase.
Modifying Coatings for Medical Implants Made of Titanium Alloys
Authors: Grigoriev Sergey , Sotova Catherine , Vereschaka Alexey , Uglov Vladimir , Cherenda Nikolai
Published: April 2023

This review considered various methods for depositing special modifying coatings on medical implants made of titanium alloys including techniques such as electrochemical deposition, sol–gel process, atmospheric plasma deposition, and PVD methods (magnetron sputtering and vacuum arc deposition). The rationale is provided for the use of modifying coatings to improve the performance efficiency of implants. The concept of a functional multilayer coating designed for products operating in the human body environment is proposed. The advantages and disadvantages of various methods for depositing coatings are considered based on the possibility of their use for obtaining modifying coatings for medical purposes deposited on a titanium alloy base.
Corrosion of Metals Modified with Formulations Based on Organosilanes
Authors: Petrunin Maxim , Yurasova Tatyana , Rybkina Alevtina , Maksaeva Liudmila
Published: April 2023

Methods for preliminary modification of the surface of structural metals with formulations based on organosilanes, including both solutions of individual organosilanes and two-component mixtures consisting of two organosilanes or an organosilane with an organic corrosion inhibitor, have been developed. As a result of this modification, a self-assembling siloxane polymeric/oligomeric nanoscale layer is formed on the metal surface. Such layers are capable of changing the physicochemical properties of the metal surface, in particular reducing the susceptibility of the metal to corrosive destruction. In this work, the mechanism of formation of organosilicon nanolayers and their effect on the electrochemical and corrosion behavior of metals have been studied in detail by a set of electrochemical methods, while laboratory studies and accelerated corrosion tests of carbon steel and zinc, modified with formulations based on organosilanes, have been carried out. The greatest inhibitory effect is demonstrated by two-component modifying formulations, namely mixtures of vinyl with aminosilane and vinylsilane with benzotriazole. The mechanism of corrosion inhibition by surface nanolayers formed upon surface modification with two-component mixtures has been considered.
Polymorphisms −374 T/A and −429 T/C of the Receptor for Advanced Glycation End-Products (RAGE) and Serum Levels of RAGE (sRAGE) Are Not Associated with Metabolic Syndrome
Authors: González-Guerrero Diana Elizabeth , Lazo-de-la-Vega-Monroy Maria-Luisa , Gómez-Ojeda Armando , Luévano-Contreras Claudia , Rojas-Rubio Armando , Garay-Sevilla Ma. Eugenia
Published: April 2023

RAGE is a multi-ligand transmembrane glycoprotein that promotes biological signals associated with inflammatory responses and degenerative diseases. sRAGE is a soluble variant that has been proposed as an inhibitor of RAGE activity. The −374 T/A and −429 T/C polymorphisms of the advanced glycation end-product receptor AGER gene have been associated with the development of some diseases, such as types of cancer, cardiovascular disease, and micro- and macro-vascular disease in diabetes, among others, but their role in metabolic syndrome (MS) is still unknown. We studied 80 healthy males without MS, and 80 males with MS, according to the harmonized criteria. The −374 T/A and −429 T/C polymorphisms were genotyped by RT-PCR, and sRAGE was measured by ELISA. Allelic and genotypic frequencies did not differ between the non-MS and MS groups (−374 T/A p = 0.48, p = 0.57 and −429 T/C p = 0.36, p = 0.59, respectively). Significant differences were found in fasting glucose levels and diastolic blood pressure in the genotypes of the −374 T/A polymorphism in the non-MS group (p < 0.01 and p = 0.008). Glucose levels were different in the −429 T/C genotypes in the MS group (p = 0.02). The sRAGE levels were similar in both groups, but the non-MS group showed a significant difference between individuals with only 1 or 2 components of metabolic syndrome (p = 0.047). However, no associations of any SNP with MS were found (recessive model p = 0.48, dominant model p = 0.82 for −374 T/A; recessive model p = 0.48, dominant model p = 0.42 for −429 T/C). The −374 T/A and −429 T/C polymorphisms were not associated with MS in a Mexican population and had no influence on serum sRAGE levels.
Serum Metabolomic Profiles in Critically Ill Patients with Shock on Admission to the Intensive Care Unit
Authors: Thooft Aurélie , Conotte Raphaël , Colet Jean-Marie , Zouaoui Boudjeltia Karim , Biston Patrick , Piagnerelli Michaël
Published: April 2023

Inflammatory processes are common in intensive care (ICU) patients and can induce multiple changes in metabolism, leading to increased risks of morbidity and mortality. Metabolomics enables these modifications to be studied and identifies a patient’s metabolic profile. The objective is to precise if the use of metabolomics at ICU admission can help in prognostication. This is a prospective ex-vivo study, realized in a university laboratory and a medico-surgical ICU. Metabolic profiles were analyzed by proton nuclear magnetic resonance. Using multivariable analysis, we compared metabolic profiles of volunteers and ICU patients divided into predefined subgroups: sepsis, septic shock, other shock and ICU controls. We also assessed possible correlations between metabolites and mortality. One hundred and eleven patients were included within 24 h of ICU admission, and 19 healthy volunteers. The ICU mortality rate was 15%. Metabolic profiles were different in ICU patients compared to healthy volunteers (p < 0.001). Among the ICU patients, only the subgroup of patients with septic shock had significant differences compared to the ICU control patients in several metabolites: pyruvate, lactate, carnitine, phenylalanine, urea, creatine, creatinine and myo-inositol. However, there was no correlation between these metabolite profiles and mortality. On the first day of ICU admission, we observed changes in some metabolic products in patients with septic shock, suggesting increased anaerobic glycolysis, proteolysis, lipolysis and gluconeogenesis. These changes were not correlated with prognosis.
Bioconversion of Grape Pomace with Rhizopus oryzae under Solid-State Conditions: Changes in the Chemical Composition and Profile of Phenolic Compounds
Authors: Šelo Gordana , Planinić Mirela , Tišma Marina , Martinović Josipa , Perković Gabriela , Bucić-Kojić Ana
Published: April 2023

Grape pomace is a sustainable source of bioactive phenolic compounds used in various industries. The recovery of phenolic compounds could be improved by biological pretreatment of grape pomace, as they are released from the lignocellulose structure by the activity of the enzymes produced. The influence of grape pomace pretreatment with Rhizopus oryzae under solid-state conditions (SSF) on the phenolic profile and chemical composition changes was studied. SSF was performed in laboratory jars and in a tray bioreactor for 15 days. Biological pretreatment of grape pomace resulted in an increase in the content of 11 individual phenolic compounds (from 1.1 to 2.5-fold). During SSF, changes in the chemical composition of the grape pomace were observed, including a decrease in ash, protein, and sugar content, and an increase in fat, cellulose, and lignin content. A positive correlation (r > 0.9) was observed between lignolytic enzymes and the hydrolytic enzyme’s xylanase and stilbene content. Finally, after 15 days of SSF, a weight loss of GP of 17.6% was observed. The results indicate that SSF under experimental conditions is a sustainable bioprocess for the recovery of phenolic compounds and contributes to the zero-waste concept by reducing waste.
Study on Quantitative Separation Method of Grinding Characteristics of Multi-Component Complex Ore
Authors: Yang Jinlin , Li Zongyu , Li Hengjun , Zhu Pengyan , Huo Xingnan , Ma Shaojian
Published: April 2023

Based on batch grinding method and normalization idea, a conical ball mill is used and a quantitative separation method of grinding characteristics of multi-component complex ore is proposed. The results show that the feed sizes of polymetallic complex ore have an obvious influence on the particle size distribution of intermediate grinding products in the early stage of grinding. However, the influence of the feed size is relatively insignificant on the particle size distribution of intermediate grinding products in the middle and late grinding stages. The grinding product t10 is negatively correlated with the feed sizes of ore when the grinding force is applied to the ore. At the same time, it has a simple positive linear relationship with the grinding time. The contribution rates of component minerals pyrrhotite, sphalerite and quartz to the grinding characteristics of the ore are 28.64%~37.74%, 39.93%~51.84%, 16.07%~28.39%, respectively. Therefore, the order of contribution of component minerals to the grinding characteristics of ore is sphalerite > pyrrhotite > quartz. The results provide new insights for the subsequent study of grinding characteristics of multi-component complex ores.
Scissor-like Au4Cu2 Cluster with Phosphorescent Mechanochromism and Thermochromism
Authors: Wu Xue-Meng , Wang Jin-Yun , Huang Ya-Zi , Chen Zhong-Ning
Published: April 2023

Reaction of [Au(tht)2](ClO4) (tht = tetrahydrothiophene), [Cu(CH3CN)4](ClO4), 3,6-di-tert-butyl-1,8-diethynyl-9H-carbazole (H3decz), and bis(2-diphenylphosphinophenyl)ether (POP) in the presence of triethylamine (NEt3) gave the cluster complex Au4Cu2(decz)2(POP)2 as yellow crystals. As revealed by X-ray crystallography, the Au4Cu2 cluster exhibits scissor-like structure sustained by two decz and two POP ligands and stabilized by Au-Cu and Au-Au interactions. The Au4Cu2 cluster shows bright yellow to orange photoluminescence upon irradiation at >300 nm, arising from 3[π (decz)→5d (Au)] 3LMCT (ligand-to-metal charge transfer) and 3[π→π* (decz)] 3IL (intraligand) triplet states as revealed by theoretical and computational studies. When it is mechanically ground, reversible phosphorescence conversion from yellow to red is observed owing to more compact molecular packing and thus stronger intermetallic interaction. Variable-temperature luminescence studies reveal that it displays distinct red-shifts of the emission whether the temperature is elevated or lowered from ambient temperature, suggestive of exceptional thermochromic phosphorescence characteristics.
The Preparation and Physiochemical Characterization of Tenebrio molitor Chitin Using Alcalase
Authors: Kim Hyemi , Kim Hyeongyeong , Ahn Yejin , Hong Ki-Bae , Kim In-Woo , Choi Ra-Yeong , Suh Hyung Joo , Han Sung Hee
Published: April 2023

Chitin is mostly produced from crustaceans, but it is difficult to supply raw materials due to marine pollution, and the commonly used chemical chitin extraction method is not environmentally friendly. Therefore, this study aims to establish a chitin extraction process using enzymes and to develop edible insect-derived chitin as an eco-friendly new material. The response surface methodology (RSM) was used to determine the optimal conditions for enzymatic hydrolysis. The optimal conditions for enzymatic hydrolysis by RSM were determined to be the substrate concentration (7.5%), enzyme concentration (80 μL/g), and reaction time (24 h). The solubility and DDA of the mealworm chitosan were 45% and 37%, respectively, and those of the commercial chitosan were 61% and 57%, respectively. In regard to the thermodynamic properties, the exothermic peak of mealworm chitin was similar to that of commercial chitin. In the FT-IR spectrum, a band was observed in mealworm chitin corresponding to the C=O of the NHCOCH3 group at 1645 cm−1, but this band showed low-intensity C=O in the mealworm chitosan due to deacetylation. Collectively, mealworm chitosan shows almost similar physical and chemical properties to commercial chitosan. Therefore, it is shown that an eco-friendly process can be introduced into chitosan production by using enzyme-extracted mealworms for chitin/chitosan production.
Benchmark Study on Phosphorescence Energies of Anthraquinone Compounds: Comparison between TDDFT and UDFT
Authors: Guo Yujie , Zhang Lingyu , Qu Zexing
Published: April 2023

Phosphorescent material is widely used in light-emitting devices and in the monitoring of cell phenomena. Anthraquinone compounds (AQs), as important phosphorescent materials, have potential applications as emitters for highly efficient organic light-emitting diodes (OLEDs). Therefore, the accurate calculation of the phosphorescence energy of anthraquinone compounds is particularly important. This study mainly analyzes the phosphorescence energy calculation method of anthraquinone compounds. The time-dependent density functional theory (TDDFT) and the unrestricted density functional theory (UDFT) with seven functionals are selected to calculate the phosphorescence of AQs, taking the high-precision coupled-cluster singles and doubles (CC2) method as a reference. The results showed that the mean unsigned error (MUE) of UDFT was 0.14 eV, which was much smaller than that of TDDFT at 0.29 eV. Therefore, UDFT was more suitable for calculating the phosphorescence energy of AQs. The results obtained by different functionals indicate that the minimum MUE obtained by M06-2X was 0.14 eV. More importantly, the diffuse function in the basis set played an important role in calculating the phosphorescence energy in the M06-HF functional. In the BDBT, FBDBT, and BrBDBT, when M06-HF selected the basis set containing a diffuse function, the differences with CC2 was 0.02 eV, which is much smaller than the one obtained without a diffuse function at 0.80 eV. These findings might be of great significance for the future study of the phosphorescence energy of organic molecules.
Metabolite Analysis of Alternaria Mycotoxins by LC-MS/MS and Multiple Tools
Authors: You Yanli , Hu Qinghua , Liu Nan , Xu Cuiju , Lu Sunan , Xu Tongcheng , Mao Xin
Published: April 2023

Alternaria fungi are widely distributed plant pathogens that invade crop products, causing significant economic damage. In addition, toxic secondary metabolites produced by the fungi can also endanger consumers. Many of these secondary metabolites are chemically characterized as mycotoxins. In this study, Q Exactive Orbitrap mass spectrometry was used for the non-targeted analysis of the metabolome of seven Alternaria isolates cultured on Potato Carrot Agar (PCA), Potato Dextrose Agar (PDA) and Potato Sucrose Agar (PSA) medium. Due to the difficulty of detecting modified toxins, an analytical strategy with multiple visual analysis tools was also used to determine the presence of sulfate conjugated toxins, as well as to visualize the molecular network of Alternaria toxins. The results show that PSA medium exhibits more advantageous properties for the culture of Alternaria, with more toxigenic species and quantities and more obvious metabolic pathways. Based on high-resolution tandem mass spectrometry (MS/MS) data, the mycotoxins and their metabolites were mainly clustered into four groups: alternariol (AOH)/alternariol monomethyl ether (AME)/altenusin (ALU)/altenuene (ALT)/dehydroaltenusin (DHA)/Desmethyldehydroaltenusin (DMDA) families, Altertoxin-I (ATX-I) family, tentoxin (TEN) family and tenuazonic acid (TeA) family. Moreover, the PSA medium is more suitable for the accumulation of AOH, AME, ALU, ALT, DHA and DMDA, while the PDA medium is more suitable for the accumulation of ATX-I, TEN and TeA. This research may provide theoretical support for the metabolomics study of Alternaria.
Isotropic and Anisotropic Monolayer Structures in RF Discharge Plasma
Authors: Alekseevskaya Anastasiya , Vasilieva Elena , Filippov Anatoly , Vasiliev Mikhail , Petrov Oleg
Published: April 2023

We present the results of an experimental and analytical study of the structural and dynamic properties of a monolayer consisting of dust grains in an electrostatic trap in an RF discharge plasma. The possibility of forming a monolayer with an isotropic distribution for interparticle distance and kinetic energy of particles in the structure has been experimentally shown. Isotropy has crucial importance for the study of various processes in such systems, including the kinetics of phase transitions, the formation of directed flows, wave propagation, and others.
“Green” Extraction and On-Site Rapid Detection of Aflatoxin B1, Zearalenone and Deoxynivalenol in Corn, Rice and Peanut
Authors: Li Zijing , Li Zepeng , Li Xintong , Fan Qi , Chen Yinuo , Shi Guoqing
Published: April 2023

The common mycotoxins in polluted grains are aflatoxin B1(AFB1), zearalenone (ZEN) and deoxynivalenol (DON). Because of the potential threat to humans and animals, it is necessary to detect mycotoxin contaminants rapidly. At present, later flow immunoassay (LFIA) is one of the most frequently used methods for rapid analysis. However, multistep sample pretreatment processes and organic solvents are also required to extract mycotoxins from grains. In this study, we developed a one-step and “green” sample pretreatment method without using organic solvents. By combining with LFIA test strips and a handheld detection device, an on-site method for the rapid detection of AFB1, ZEN and DON was developed. The LODs for AFB1, ZEN and DON in corn are 0.90 μg/kg, 7.11 μg/kg and 10.6 μg/kg, respectively, and the working ranges are from 1.25 μg/kg to 40 μg/kg, 20 μg/kg to 2000 μg/kg and 35 μg/kg to 1500 μg/kg, respectively. This method has been successfully applied to the detection of AFB1, ZEN and DON in corn, rice and peanut, with recoveries of 89 ± 3%–106 ± 3%, 86 ± 2%–108 ± 7% and 90 ± 2%–106 ± 10%, respectively. The detection results for the AFB1, ZEN and DON residues in certified reference materials by this method were in good agreement with their certificate values.
Do Ganoderma Species Represent Novel Sources of Phenolic Based Antimicrobial Agents?
Authors: Rašeta Milena , Mišković Jovana , Čapelja Eleonora , Zapora Ewa , Petrović Fabijan Aleksandra , Knežević Petar , Karaman Maja
Published: April 2023

Ganoderma species have been recognized as potential antimicrobial (AM) agents and have been used in traditional Chinese medicine (TCM) for a long time. The aim of this study is to examine the AM potential of autochthonous Ganoderma species (G. applanatum, G. lucidum, G. pfeifferi and G. resinaceum) from Serbia. The extraction of fungal material was prepared in different solvents (ethanol—EtOH, water—H2O, chloroform—CHCl3). Antibacterial activity (ABA) was determined using disk-diffusion, agar-well diffusion, and micro-dilution method, while for antifungal properties disk-diffusion and pour plate method were applied. Antiviral activity was tested on model DNA virus LK3 and determined by plaque assay. Statistical PCA analysis was applied for detection of correlation effects of phenolics and AM activities, while LC-MS/MS was performed for phenolics quantification. G. resinaceum CHCl3 extract expressed the most potent ABA against P. aeruginosa (MIC = 6.25 mg/mL), probably due to presence of flavonoids and 2,5-dihydroxybenzoic acid. Among H2O extracts, the highest ABA was determined for G. pfeifferi against both E. coli and S. aureus (21 and 19 mm, respectively). EtOH extracts of G. pfeifferi and G. resinaceum were the most effective against A. niger (23.8 and 20.15 mm, respectively), with special impact of phenolic acids and flavonoid isorhamnetin, while C. albicans showed the lowest susceptibility. The most potent antiviral inhibitor was G. lucidum (70.73% growth inhibition) due to the high amount of phenolic acids. To the best of our knowledge, this is the first report of a methodical AM profile of G. pfeifferi and G. resinaceum from the Balkan region including PCA analysis.
Carotenoids Composition of Green Algae Caulerpa racemosa and Their Antidiabetic, Anti-Obesity, Antioxidant, and Anti-Inflammatory Properties
Authors: Kurniawan Rudy , Nurkolis Fahrul , Taslim Nurpudji Astuti , Subali Dionysius , Surya Reggie , Gunawan William Ben , Alisaputra Darmawan , Mayulu Nelly , Salindeho Netty , Kim Bonglee
Published: April 2023

Green alga Caulerpa racemosa is an underexploited species of macroalgae, even though it is characterized by a green color that indicates an abundance of bioactive pigments, such as chlorophyll and possibly xanthophyll. Unlike chlorophyll, which has been well explored, the composition of the carotenoids of C. racemosa and its biological activities have not been reported. Therefore, this study aims to look at the carotenoid profile and composition of C. racemose and determine their biological activities, which include antidiabetic, anti-obesity, anti-oxidative, anti-inflammatory, and cytotoxicity in vitro. The detected carotenoids were all xanthophylls, which included fucoxanthin, lutein, astaxanthin, canthaxanthin, zeaxanthin, β-carotene, and β-cryptoxanthin based on orbitrap-mass spectrometry (MS) and a rapid ultra-high performance liquid chromatography (UHPLC) diode array detector. Of the seven carotenoids observed, it should be highlighted that β-carotene and canthaxanthin were the two most dominant carotenoids present in C. racemosa. Interestingly, the carotenoid extract of C. racemosa has good biological activity in inhibiting α-glucosidase, α-amylase, DPPH and ABTS, and the TNF-α and mTOR, as well as upregulating the AMPK, which makes it a drug candidate or functional antidiabetic food, a very promising anti-obesity and anti-inflammatory. More interestingly, the cytotoxicity value of the carotenoid extract of C. racemosa shows a level of safety in normal cells, which makes it a potential for the further development of nutraceuticals and pharmaceuticals.
Evaluation of the Antioxidant Activities and Phenolic Profile of Shennongjia Apis cerana Honey through a Comparison with Apis mellifera Honey in China
Authors: Guo Jingwen , Ding Qiong , Zhang Zhiwei , Zhang Ying , He Jianshe , Yang Zong , Zhou Ping , Gong Xiaoyan
Published: April 2023

This study evaluates the phenolic profile as well as the antioxidant properties of Shennongjia Apis cerana honey through a comparison with Apis mellifera honey in China. The total phenolic content (TPC) ranges from 263 ± 2 to 681 ± 36 mg gallic acid/kg. The total flavonoids content (TFC) ranges from 35.9 ± 0.4 to 102.2 ± 0.8 mg epicatechin/kg. The correlations between TPC or TFC and the antioxidant results (FRAP, DPPH, and ABTS) were found to be statistically significant (p < 0.01). Furthermore, the phenolic compounds are quantified and qualified by high performance liquid chromatography-high resolution mass spectrometry (HPLC-HRMS), and a total of 83 phenolic compounds were tentatively identified in this study. A metabolomics analysis based on the 83 polyphenols was carried out and subjected to principal component analysis and orthogonal partial least squares-discriminant analysis. The results showed that it was possible to distinguish Apis cerana honey from Apis mellifera honey based on the phenolic profile.
Antifouling Systems Based on a Polyhedral Oligomeric Silsesquioxane-Based Hexyl Imidazolium Salt Adsorbed on Copper Nanoparticles Supported on Titania
Authors: Presentato Alessandro , La Greca Eleonora , Consentino Luca , Alduina Rosa , Liotta Leonarda Francesca , Gruttadauria Michelangelo
Published: April 2023

The reaction of octakis(3-chloropropyl)octasilsesquioxane with four equivalents of 1-hexylimidazole or 1-decylimidazole gave two products labelled as HQ-POSS (hexyl-imidazolium quaternized POSS) and DQ-POSS (decyl-imidazolium quaternized POSS) as regioisomer mixtures. An investigation of the biological activity of these two compounds revealed the higher antimicrobial performances of HQ-POSS against Gram-positive and Gram-negative microorganisms, proving its broad-spectrum activity. Due to its very viscous nature, HQ-POSS was adsorbed in variable amounts on the surface of biologically active oxides to gain advantages regarding the expendability of such formulations from an applicative perspective. Titania and 5 wt% Cu on titania were used as supports. The materials 10HQ-POSS/Ti and 15HQ-POSS/5CuTi strongly inhibited the ability of Pseudomonas PS27 cells—a bacterial strain described for its ability to handle very toxic organic solvents and perfluorinated compounds—to grow as planktonic cells. Moreover, the best formulations (i.e., 10HQ-POSS/Ti and 15HQ-POSS/5CuTi) could prevent Pseudomonas PS27 biofilm formation at a certain concentration (250 μg mL−1) which greatly impaired bacterial planktonic growth. Specifically, 15HQ-POSS/5CuTi completely impaired cell adhesion, thus successfully prejudicing biofilm formation and proving its suitability as a potential antifouling agent. Considering that most studies deal with quaternary ammonium salts (QASs) with long alkyl chains (>10 carbon atoms), the results reported here on hexylimidazolium-based POSS further deepen the knowledge of QAS formulations which can be used as antifouling compounds.
In Situ Nano-SiO2 Electrospun Polyethylene-Oxide-Based Nano-Fiber Composite Solid Polymer Electrolyte for High-Performance Lithium-Ion Batteries
Authors: Shi Luwei , Zhang Longxing , Yang Yanping , Zhang Haipeng , Yao Ruijie , Yuan Caoquan , Cheng Shaobo
Published: April 2023

Polyethylene oxide (PEO)-based composite polymer electrolytes (CPEs) containing in situ SiO2 fillers are prepared using an electrostatic spinning method at room temperature. Through the in situ hydrolysis of tetraethyl silicate (TEOS), the generated SiO2 nanospheres are uniformly dispersed in the PEO matrix to form a 3D ceramic network, which enhances the mechanical properties of the electrolyte as a reinforcing phase. The interaction between SiO2 nanospheres and PEO chains results in chemical bonding with a decrease in the crystallinity of the PEO matrix, as well as the complexation strength of PEO chains with lithium ions during the hydrolysis process. Meanwhile, the addition of SiO2 nanospheres can disturb the orderliness of PEO chain segments and further suppress the crystallization of the PEO matrix. Therefore, improved mechanical/electrochemical properties can be obtained in the as-spun electrolyte with the unique one-dimensional high-speed ion channels. The electrospun CPE with in situ SiO2 (10 wt%, ca. 45 nm) has a higher ionic conductivity of 1.03 × 10−3 S cm−1 than that of the mechanical blending one. Meanwhile, the upper limit of the electrochemical stability window is up to 5.5 V versus Li+/Li, and a lithium-ion migration number can be of up to 0.282 at room temperature. In addition, in situ SiO2 electrospun CPE achieves a tensile strength of 1.12 MPa, elongation at the break of 488.1%, and it has an excellent plasticity. All in all, it is expected that the electrospun CPE prepared in this study is a promising one for application in an all-solid-state lithium-ion battery (LIB) with a high energy density, long life cycle, and high safety.
The Influence of Anti-Citrullinated Polypeptide Antibodies on Bone Mineral Density Decrease and Incident Major Osteoporotic Fractures in Patients with Rheumatoid Arthritis: A Retrospective Case-Control Study
Authors: Yoshii Ichiro , Chijiwa Tatsumi , Sawada Naoya
Published: April 2023

Background: Effects of anti-citrullinated polypeptide antibodies (ACPA) on the bone mineral density (BMD) reduction and incidence of major osteoporotic fractures (MOF) in patients with rheumatoid arthritis (RA) were evaluated using a retrospective longitudinal case-control study. Methods: Patients with RA who were examined using dual-energy X-ray absorptiometry and simultaneously treated for more than 5 years were recruited. BMD absolute value and Z-scores at initial measurements (baseline) and changes of these values from baseline were assessed, and associations between BMD and candidate risk factors including ACPA positivity and serum titer levels were statistically evaluated. Additional statistical evaluations of ACPA positivity in regard to the incidence of MOF were tested. Results: A total of 222 patients were included. Higher ACPA titers correlated significantly with lower BMD and Z-scores at baseline using a multivariate model (p < 0.05). ACPA positivity correlated significantly with lower values and an annual decrease in the Z-score in total hip at follow-up using a univariate model (p < 0.05), whereas no significant correlation was found using a multivariate model. Z-scores in the ACPA-positive group were significantly lower than those of the ACPA-negative group (p < 0.05). However, ACPA-positivity demonstrated no higher risk for incident MOF. Conclusions: The presence of ACPA is a potential risk of BMD loss however weak.