bluuebunny/crossref_metadata_2025 huggingface dataset:
Fish HERC7: Phylogeny, Characterization, and Potential Implications for Antiviral Immunity in European Sea Bass
Authors: Valero Yulema , Chaves-Pozo Elena , Cuesta Alberto
Published: July 2024

E3 ubiquitin ligases, key components of the ubiquitin proteasome system, orchestrate protein degradation through ubiquitylation and profoundly impact cellular biology. Small HERC E3 ligases (HERC3-6) have diverse functions in mammals, including roles in spermatogenesis, protein degradation, and immunity. Until now, only mammals’ HERC3, HERC5, and HERC6 are known to participate in immune responses, with major involvement in the antiviral response. Interestingly, an exclusive HERC7 has been characterized in fish showing great molecular conservation and antiviral roles. Thus, this study identifies and characterizes the herc7 gene in the European sea bass teleost. The European sea bass herc7 gene and the putative protein show good conservation of the promoter binding sites for interferons and the RCC1 and HECT domains characteristic of HERC proteins, respectively. The phylogenetic analysis shows a unique cluster with the fish-exclusive HERC7 orthologues. During ontogeny, the herc7 gene is expressed from 3 days post-fertilization onwards, being constitutively and widely distributed in adult tissues. In vitro, stimulated leucocytes up-regulate the herc7 gene in response to mitogens and viruses, pointing to a role in the immune response. Furthermore, sea bass herc7 expression is related to the interferon response intensity and viral load in different tissues upon in vivo infection with red-grouper betanodavirus (RGNNV), suggesting the potential involvement of fish HERC7 in ISGylation-based antiviral activity, similarly to mammalian HERC5. This study broadens the understanding of small HERC proteins in fish species and highlights HERC7 as a potential contributor to the immune response in European sea bass, with implications for antiviral defense mechanisms. Future research is needed to unravel the precise actions and functions of HERC7 in teleost fish immunity, providing insights into direct antiviral activity and viral evasion.
Characterisation of Canine and Feline Breast Tumours, Their Metastases, and Corresponding Primary Cell Lines Using LA-REIMS and DESI-MS Imaging
Authors: Molnár Adrienn , Horkovics-Kováts Gabriel Stefan , Kucsma Nóra , Szegő Zsuzsanna , Tauber Boglárka , Egri Attila , Szkupien Zoltán , Deák Bálint András , McKenzie James S. , Thuróczy Julianna , Schäffer Richard , Schlosser Gitta , Szakács Gergely , Balog Júlia
Published: July 2024

Breast cancer, a complex disease with a significant prevalence to form metastases, necessitates novel therapeutic strategies to improve treatment outcomes. Here, we present the results of a comparative molecular study of primary breast tumours, their metastases, and the corresponding primary cell lines using Desorption Electrospray Ionisation (DESI) and Laser-Assisted Rapid Evaporative Ionisation Mass Spectrometry (LA-REIMS) imaging. Our results show that ambient ionisation mass spectrometry technology is suitable for rapid characterisation of samples, providing a lipid- and metabolite-rich spectrum within seconds. Our study demonstrates that the lipidomic fingerprint of the primary tumour is not significantly distinguishable from that of its metastasis, in parallel with the similarity observed between their respective primary cell lines. While significant differences were observed between tumours and the corresponding cell lines, distinct lipidomic signatures and several phospholipids such as PA(36:2), PE(36:1), and PE(P-38:4)/PE(O-38:5) for LA-REIMS imaging and PE(P-38:4)/PE(O-38:5), PS(36:1), and PI(38:4) for DESI-MSI were identified in both tumours and cells. We show that the tumours’ characteristics can be found in the corresponding primary cell lines, offering a promising avenue for assessing tumour responsiveness to therapeutic interventions. A comparative analysis by DESI-MSI and LA-REIMS imaging revealed complementary information, demonstrating the utility of LA-REIMS in the molecular imaging of cancer.
Integrating Change Management with a Knowledge Management Framework: A Methodological Proposal
Authors: Picado Argüello Bernal , González-Prida Vicente
Published: July 2024

This study proposes the integration of change management with a knowledge management framework to address knowledge retention and successful change management in the context of Industry 5.0. Using the ADKAR model, it is suggested to implement strategies for training and user acceptance testing. The research highlights the importance of applying the human capital life cycle in knowledge and change management, demonstrating the effectiveness of this approach in adapting to Industry 5.0. The methodology includes a review of the state of the art in intangible asset management, change management models, and the integration of change and knowledge management. In addition, a case study is presented in a food production company that validates the effectiveness of the ADKAR model in implementing digital technologies, improving process efficiency and increasing employee acceptance of new technologies. The results show a significant improvement in process efficiency and a reduction in resistance to change. The originality of the study lies in the combination of the ADKAR model with intangible asset and knowledge management, providing a holistic solution for change management in the Industry 5.0 era. Future implications suggest the need to explore the applicability of the ADKAR model in different industries and cultures, as well as its long-term effects on organisational sustainability and innovation. This comprehensive approach can serve as a guide for other organisations seeking to implement successful digital transformations.
Multi-Level Attention with 2D Table-Filling for Joint Entity-Relation Extraction
Authors: Zhang Zhenyu , Shi Lin , Yuan Yang , Zhou Huanyue , Xu Shoukun
Published: July 2024

Joint entity-relation extraction is a fundamental task in the construction of large-scale knowledge graphs. This task relies not only on the semantics of the text span but also on its intricate connections, including classification and structural details that most previous models overlook. In this paper, we propose the incorporation of this information into the learning process. Specifically, we design a novel two-dimensional word-pair tagging method to define the task of entity and relation extraction. This allows type markers to focus on text tokens, gathering information for their corresponding spans. Additionally, we introduce a multi-level attention neural network to enhance its capacity to perceive structure-aware features. Our experiments show that our approach can overcome the limitations of earlier tagging methods and yield more accurate results. We evaluate our model using three different datasets: SciERC, ADE, and CoNLL04. Our model demonstrates competitive performance compared to the state-of-the-art, surpassing other approaches across the majority of evaluated metrics.
Digital Educational Tools for Undergraduate Nursing Education: A Review of Serious Games, Gamified Applications and Non-Gamified Virtual Reality Simulations/Tools for Nursing Students
Authors: Chatzea Vasiliki Eirini , Logothetis Ilias , Kalogiannakis Michail , Rovithis Michael , Vidakis Nikolas
Published: July 2024

Educational technology has advanced tremendously in recent years, with several major developments becoming available in healthcare professionals’ education, including nursing. Furthermore, the COVID-19 pandemic resulted in obligatory physical distancing, which forced an accelerated digital transformation of teaching tools. This review aimed to summarize all the available digital tools for nursing undergraduate education developed from 2019 to 2023. A robust search algorithm was implemented in the Scopus database, resulting in 1592 publications. Overall, 266 relevant studies were identified enrolling more than 22,500 undergraduate nursing students. Upon excluding multiple publications on the same digital tool, studies were categorized into three broad groups: serious games (28.0%), gamified applications (34.5%), and VR simulations and other non-gamified digital interventions (37.5%). Digital tools’ learning activity type (categories = 8), geographical distribution (countries = 34), educational subjects (themes = 12), and inclusion within a curriculum course (n = 108), were also explored. Findings indicate that digital educational tools are an emerging field identified as a potential pedagogical strategy aiming to transform nursing education. This review highlights the latest advances in the field, providing useful insights that could inspire countries and universities which have not yet incorporated digital educational tools in their nursing curriculum, to invest in their implementation.
Development of an RNA Nanostructure for Effective Botrytis cinerea Control through Spray-Induced Gene Silencing without an Extra Nanocarrier
Authors: Wu Fangli , Yan Ling , Zhao Xiayang , Lv Chongrun , Jin Weibo
Published: July 2024

Spray-induced gene silencing represents an eco-friendly approach for crop protection through the use of double-stranded RNA (dsRNA) to activate the RNA interference (RNAi) pathway, thereby silencing crucial genes in pathogens. The major challenges associated with dsRNA are its limited stability and poor cellular uptake, necessitating repeated applications for effective crop protection. In this study, RNA nanoparticles (NPs) were proposed as effectors in plants and pathogens by inducing the RNAi pathway and silencing gene expression. RNA structural motifs, such as hairpin-loop, kissing-loop, and tetra-U motifs, were used to link multiple siRNAs into a long, single-stranded RNA (lssRNA). The lssRNA, synthesized in Escherichia coli, self-assembled into stable RNA nanostructures via local base pairing. Comparative analyses between dsRNA and RNA NPs revealed that the latter displayed superior efficacy in inhibiting spore germination and mycelial growth of Botrytis cinerea. Moreover, RNA NPs had a more robust protective effect on plants against B. cinerea than did dsRNA. In addition, RNA squares are processed into expected siRNA in plants, thereby inhibiting the expression of the target gene. These findings suggest the potential of RNA NPs for use in plant disease control by providing a more efficient and specific alternative to dsRNA without requiring nanocarriers.
Analysis of the Environmental Benefits and Driving Forces of the Development of the “Production–Living–Ecological Space” Pattern Based on the ERI-ESV Geodetector
Authors: Zhou Xi , Ji Guohua , Wang Feng , Ji Xiang , Hou Cheng
Published: July 2024

Based on five periods of Landsat remote sensing data from 1980 to 2020, this study constructs a landscape ecological risk-ecosystem service value evaluation model and integrates it with a geodetector model to analyse the environmental benefits of the development of the “production–living–ecological space” pattern and its driving factors in the Xuzhou planning area. The results of the study are as follows: (1) Over the past 40 years, the expansion of living spaces has significantly encroached upon adjacent agricultural production areas and ecological spaces, such as forests and grasslands. Specifically, the areas of agricultural land, forests, and grassland have been diminished by 277.39 km2, 23.8 km2 and 12.93 km2, respectively; in contrast, urban and rural living spaces have increased by 238.62 km2 and 58.92 km2, alongside a rise in industrial production areas, water bodies, and other ecological spaces. (2) Throughout the 40-year period, both the landscape ecological risk (ERI) and ecosystem service value (ESV) in the study area have shown a decreasing trend. The proportion of high- and medium-high-risk areas of the ERI have decreased by 5.19% and 7.50%, respectively, while low, lower, and medium ecological risk areas have increased by 6.40%, 3.22% and 3.07%, respectively. In addition, low-ESV areas have increased by 14.22%, while the proportion of high- and medium-high-ESV areas have decreased by 1.16%. (3) There is a significant positive spatial correlation between the ERI and ESV. Regions with dense ecological spaces comprising forests, water bodies, and grasslands, particularly in the northeastern part of the Jiawang District and the southeastern part of the Tongshan District, demonstrate superior regional ecosystem service quality. The ERI and ESV are dominated by “high–high” and “low–high” aggregation. Conversely, in the southwestern part of the study area, the expansion of living space has led to the transformation of some agricultural land, forest land, and grassland into less risky construction land, resulting in a decline in the quality of regional ecosystem services. The local spatial correlation between the ERI and ESV changed from “high–high”, “low–low”, “low–high” agglomeration to “low–low” agglomeration. (4) Key factors influencing the spatial differentiation of the “production–living–ecological space” include the GDP, population density, soil type, and the distance to towns and roads. Among these, the interaction between population density and soil type has the most significant effect on the changes in the pattern of the “production–living–ecological space”.
Mind the Gap! Null Modals (and Other Functional Verbs) in Finite Complementation in Italo-Greek
Authors: De Angelis Alessandro
Published: July 2024

Although Italo-Greek is characterized by a general retreat of infinitival complementation, it partly preserves the infinitive in restructuring contexts: a handful of functional auxiliaries—in an overt or covert form—allow for infinitival complements, with which they enter in a monoclausal union. Such a preservation also triggers consequences for finite complementation. Indeed, those predicates that still select for infinitival complements may lack finite complementation, resulting in only the lexical embedded verb surfacing instead of the complex sentence AUX + na + finite verb: δen du ékame típote ‘he could not do anything to him’ (lit. ‘he did not do anything to him’). I claim that such an absence—which gives rise to a semantic or even a syntactic gap—depends on the effects of the restructuring rule, which creates a high level of dependency and interlacing between the matrix and embedded verbs. When finite complements gradually replaced infinitival ones, though only sporadically, some predicates stopped selecting for finite complements, ultimately depriving the sentence of modal and other functional specifications.
Spark Plasma Sintering of Pure Titanium: Microstructure and Mechanical Characteristics
Authors: Digole Satyavan , Karki Sanoj , Mugale Manoj , Choudhari Amit , Gupta Rajeev Kumar , Borkar Tushar
Published: July 2024

The versatility of titanium (Ti) allows it to be employed in various industries, from aerospace engineering to medical technology, highlighting its significance in modern manufacturing and engineering processes. Spark plasma sintering (SPS) is currently being explored to enhance its properties further and broaden its application range. The current study focuses on exploring and optimizing the effect of SPS temperature (800, 900, 1000, 1100, 1200, and 1400 °C) on pure Ti sintered at 60 MPa in a controlled argon environment with a dwell time of 5 min. All the prepared samples were highly dense with a relative density above 99%, but exhibited significant variations in grain size (10 to 57 µm), tensile yield strength (488 to 700 MPa), ultimate tensile strength (597 to 792 MPa), and ductility (4 to 7%). A microstructural investigation was performed using XRD, SEM, and EDS to predict the influence of sintering temperature on the formation of different phases. The XRD patterns of all sintered samples showed the presence of single-phase α-Ti with hexagonally close-packed Ti. This work is a step forward in optimizing SPS-processed Ti’s physical and mechanical properties for enhanced structural and biomedical applications.
Tailoring Macro/Meso/Microporous Structures of Cellophane Noodle-Derived Activated Carbon for Electric Double-Layer Capacitors
Authors: Kim Hyeong-Rae , Jo Myeong-Hun , Ahn Hyo-Jin
Published: July 2024

To address the bottleneck associated with the slow ion transport kinetics observed in the porosity of activated carbons (ACs), hierarchically structured pore sizes were introduced on ACs used for electric double-layer capacitors (EDLCs) to promote ion transport kinetics under fast-rate charge–discharge conditions. In this study, we synthesized cellophane noodle-derived activated carbon (CNAC) with tailored porous structures, including the pore volume fraction of macro/meso/micropores and the specific surface area. The porous structures were effectively modulated by adjusting the KOH concentration during chemical activation. In addition, optimized KOH activation in CNAC modulated the chemical bonding ratios of C=O, pyrrolic-N, and graphitic-N. Given the hierarchically designed porous structure and chemical bonding states, the CNAC fabricated with optimized KOH activation exhibited a superior ultrafast rate capability in EDLCs (132.0 F/g at 10 A/g).
Duplex Fluorinated and Atomic Layer Deposition-Derived ZrO2 Coatings Improve the Corrosion Resistance and Mechanical Properties of Mg-2Zn-0.46Y-0.5Nd (wt.%) Alloy Plates and Screws
Authors: Qiu Tiancheng , Yang Rong , Chen Liangwei , Liu Guanqi , Han Jianmin , Guo Chuanbin
Published: July 2024

This study investigated the corrosion resistance and mechanical properties of Mg-2Zn-0.46Y-0.5Nd (wt.%) alloy plates and screws with fluorinated coatings and atomic layer deposition (ALD)-derived zirconia (ZrO2) coatings in vitro under physiological stress conditions. Synthetic polyurethane hemimandible replicas were split and fixed as the following three groups of magnesium alloy plates and screws: no additional surface coating treatment (Group A), with fluorinated coatings (Group B), and with duplex fluorinated and ALD-derived 100 nm ZrO2 coatings (Group C). A circulating stress of 1–10 N was applied to the distal bone segment, and a 4-week simulated body fluid immersion test was employed to study the remaining material volume and the mechanical properties of the different groups. Compared with Group A and Group B, the degradation rate of magnesium alloy plates and screws’ head regions was significantly slowed down under the protection of duplex MgF2/ZrO2 coatings (p < 0.01). There was no significant difference in the degradation rate of the screw shaft region between groups (p = 0.077). In contrast to fluoride coatings, duplex MgF2/ZrO2 coatings maintained the mechanical strength of magnesium alloy plates and screws after a 14 day in vitro SBF immersion test. We conclude that duplex MgF2/ZrO2 coatings exhibited a certain protective effect on the Mg alloy plates and screws under physiological stress conditions.
The Chemistry–Process–Structure Relationships of a Functionally Graded Ti-6Al-4V/Ti-1B Alloy Processed with Laser-Engineered Net Shaping Creates Borlite
Authors: Seely D. , Bagheri M. A. , Dickel D. , Cho H. E. , Rhee H. , Horstemeyer M. F.
Published: July 2024

We quantify the chemistry–process–structure–property relationships of a Ti-6Al-4V alloy in which titanium-boron alloy (Ti-B) was added in a functionally graded assembly through a laser-engineered net shaping (LENS) process. The material gradient was made by pre-alloyed powder additions to form an in situ melt of the prescribed alloy concentration. The complex heterogeneous structures arising from the LENS thermal history are completely discussed for the first time, and we introduce a new term called “Borlite”, a eutectic structure containing orthorhombic titanium monoboride (TiB) and titanium. The β-titanium grain size decreased nonlinearly until reaching the minimum when the boron weight fraction reached 0.25%. Similarly, the transformed α-titanium grain size decreased nonlinearly until reaching the minimum level, but the grain size was approximately 2 μm when the boron weight fraction reached 0.6%. Alternatively, the α-titanium grain size increased nonlinearly from 1 to 5 μm as a function of the aluminum concentration increasing from 0% to 6% aluminum by weight and vanadium increasing from 0% to 4% by weight. Finally, the cause–effect relationships related to the creation of unwanted porosity were quantified, which helps in further developing additively manufactured metal alloys.
Study of Aging Temperature on the Thermal Compression Behaviors and Microstructure of a Novel Ni-Cr-Co-Based Superalloy
Authors: Cai Hualin , Ma Zhixuan , Zhang Jiayi , Hu Jinbing , Qi Liang , Chen Pu , Luo Zhijian , Zhou Xingyu , Li Jingkun , Wang Hebin
Published: July 2024

Nickel-based superalloys have been widely used in the aerospace industry, and regulating the reinforcing phases is the key to improving the high-temperature strength of the alloy. In this study, a series of aging treatments (650 °C, 750 °C, 850 °C and 950 °C for 8 h) were designed to study different thermal deformation behaviors and microstructure evolutions for a novel nickel-based superalloy. Among the aged samples, the 950 °C aged sample achieved the peak stress of ~323 MPa during the thermal deformation and the highest microhardness of ~315 HV after thermal compression, which were the greatest differences compared to before deformation. In addition, the grains of the 950 °C sample exhibit deformed fibrous shapes, and the grain orientation is isotropic, while the other samples exhibited isotropy. In the 850 °C and 950 °C high-temperature aging samples, the γ′ precipitate (about 20 nm in size) is gradually precipitated, which inhibits the movement of dislocation in the grain during compression, thus inhibiting the occurrence of dynamic recrystallization and improving the high-temperature mechanical properties of the alloy.
ZnO:CuO Composites Obtained by Rapid Joule Heating for Photocatalysis
Authors: Fernández-Calzado Adrián , Calvo-Villoslada Aarón , Fernández Paloma , Sotillo Belén
Published: July 2024

Semiconductor oxides belonging to various families are ideal candidates for application in photocatalytic processes. One of the challenges facing photocatalytic processes today is improving their efficiency under sunlight irradiation. In this study, the growth and characterization of semiconductor oxide nanostructures and composites based on the ZnO and CuO families are proposed. The selected growth method is the resistive heating of Zn and Cu wires to produce the corresponding oxides, combined with galvanic corrosion of Zn. An exhaustive characterization of the materials obtained has been carried out using techniques based on scanning electron microscopy and optical spectroscopies. The method we have followed and the conditions used in this study present promising results, not only from a degradation efficiency point of view but also because it is a cheap, easy, and fast growth method. These characteristics are essential in order to scale the process beyond the laboratory.
Simulation Analysis on the Characteristics of Aerosol Particles to Inhibit the Infrared Radiation of Exhaust Plumes
Authors: Li Wei , Wang Yurou , Zhang Lei , Gao Baohai , He Mingjian
Published: July 2024

Aerosol infrared stealth technology is a highly effective method to reduce the intensity of infrared radiation by releasing aerosol particles around the hot exhaust plume. This paper uses a Computational Fluid Dynamics (CFD) two-phase flow model to simulate the exhaust plume fields of three kinds of engine nozzles containing aerosol particles. The Planck-weighted narrow spectral band gas model and the Reverse Monte Carlo method are used for infrared radiation transfer calculations to analyze the influencing factors and laws for the suppression of the infrared radiation properties of exhaust plumes by four typical aerosol particles. The simulation calculation results show that the radiation suppression efficiency of aerosol particles on the exhaust plume reaches its maximum value at a detection angle (ϕ) of 0° and decreases with increasing ϕ, reaching its minimum value at 90°. Reducing the aerosol particle size and increasing the aerosol mass flux can enhance the suppression effect. In the exhaust plume studied in this paper, the radiation suppression effect is best when the particle size is 1 μm and the mass flux is 0.08 kg/s. In addition, the inhibition of aerosol particles varies among different materials, with graphite having the best inhibition effect, followed by H2O, MgO, and SiO2. Solid particles will increase the radiation intensity and change the spectral radiation characteristics of the exhaust plume at detection angles close to the vertical nozzle axis due to the scattering effect. Finally, this paper analyzed the suppression effects of three standard nozzle configurations under the same aerosol particle condition and found that the S-bend nozzle provides better suppression.
Impact of Preoperative Gum Chewing on Postoperative Anti-Emetic Use in Robot-Assisted Laparoscopic Surgery for Benign Ovarian Masses: A Prospective, Single-Blinded Randomized Controlled Trial
Authors: Chae Min Suk , Lee Subin , Choi Youn Jin , Koh Hyun Jung
Published: July 2024

Background and Objectives: Postoperative nausea and vomiting (PONV) is a common issue for females undergoing gynecological surgeries, including those assisted by robotic systems. Despite available prophylactic measures, the incidence of PONV remains high, negatively impacting recovery and increasing healthcare costs. This study evaluates whether preoperative gum chewing reduces the need for anti-emetic drugs in females undergoing robot-assisted laparoscopic surgery for benign ovarian mass. Materials and Methods: This prospective, single-blinded, randomized controlled trial enrolled 92 adult females scheduled for robot-assisted laparoscopic surgery to treat benign ovarian mass. Following exclusions, the remaining participants were randomly assigned to either a gum-chewing group or a no-gum-chewing group. The gum-chewing group chewed sugar-free gum for 15 min in the holding area before surgery. The primary outcome measured was the need for anti-emetics to control PONV during the first hour in the post-anesthesia care unit (PACU). Secondary outcomes included the number of anti-emetic requests. No preemptive anti-emetics were administered during surgery. Results: Out of the initial 92 patients, 88 were included in the final analysis, with 44 in each group. The incidence of PONV requiring anti-emetics in the PACU was significantly lower in the gum-chewing group (79.5%) compared to the no-gum-chewing group (95.5%). Additionally, the number of anti-emetic requests was higher in the no-gum-chewing group. No postoperative complications such as tooth or jaw pain/injury or gastric content regurgitation were reported. Conclusions: Preoperative gum chewing for 15 min immediately before surgery significantly reduced the incidence of PONV in females undergoing robot-assisted laparoscopic surgery for benign ovarian mass. This simple, non-pharmacological intervention improved patient comfort and reduced the need for anti-emetic medications without any adverse effects. Further studies are needed to confirm these findings and to develop guidelines for incorporating preoperative gum chewing into clinical practice.
Atomic Depth Image Transfer of Large-Area Optical Quartz Materials Based on Pulsed Ion Beam
Authors: Ran Shuyang , Wen Kefan , Xie Lingbo , Zhou Xingyu , Tian Ye , Qiao Shuo , Shi Feng , Peng Xing
Published: July 2024

The high-efficiency preparation of large-area microstructures of optical materials and precision graphic etching technology is one of the most important application directions in the atomic and near-atomic-scale manufacturing industry. Traditional focused ion beam (FIB) and reactive ion etching (RIE) methods have limitations in precision and efficiency, hindering their application in automated mass production. The pulsed ion beam (PIB) method addresses these issues by enhancing ion beam deflection to achieve high-resolution material removal on a macro scale, which can reach the equivalent removal resolution of 6.4 × 10−4 nm. Experiments were conducted on a quartz sample (10 × 10 × 1 mm) with a specific pattern mask using the custom PIB processing device. The surface morphology, etching depth, and roughness were measured post-process. The results demonstrated that precise control over cumulative sputtering time yielded well-defined patterns with expected average etching depths and surface roughness. This confirms the PIB technique’s potential for precise atomic depth image transfer and its suitability for industrial automation, offering a significant advancement in microfabrication technology.
Molecular Dynamic Simulation of the Interaction of a Deep Eutectic Solvent Based on Tetraethylammonium Bromide with La3+ in Acidic Media
Authors: Echeverry-Vargas Luver , Ocampo-Carmona Luz , Gutiérrez Leopoldo
Published: July 2024

In recent years, noticeable progress has been made in the development of alternative extraction systems characterized by greater sustainability. In this context, deep eutectic solvents (DESs) have emerged as a promising alternative to the conventional solvents commonly used in metal extraction. This work focuses on investigating the extraction of lanthanum in an aqueous solution of sulfuric acid using a deep eutectic solvent, employing molecular dynamics simulations (MD). The structural characteristics of the solvent and its interactions with the components of the aqueous solution are explored. In this study, tetraethylammonium bromide (TEABr) is combined with ethylene glycol (EG) to form a DES, in which sodium cyanide (NaCN) is subsequently solubilized. According to the results obtained from the MD simulation, the primary interactions in the DESs are established through hydrogen bonds between the bromine and the hydrogens of the methyl group of tetraethylammonium at 3.5 Å, as well as between the bromine and the hydrogens of the methylene group of ethylene glycol at 3.5 Å. Similarly, the main interactions between the binary DES and sodium cyanide occur through the hydrogens of the hydroxyl group of EG and the carbon of cyanide at 1.7 Å, and between the oxygen of the hydroxyl group of EG and the sodium at 2.5 Å. In the acidic solution, the primary interaction is highlighted between the lanthanum ion and the oxygen of the bisulfate at 2.8 Å. Additionally, it is observed that the interaction between the DES and the aqueous solution occurs between the lanthanum and the oxygen of the hydroxyl group of EG, as well as between the lanthanum and the carbon of cyanide at 4.4 Å. It is important to note that, when increasing the temperature from 25 to 80 °C, the interaction distance between the lanthanum and the carbon of cyanide decreases to 2.4 Å, suggesting a possible correlation with the increase in lanthanum extraction, as experimentally observed. Overall, this study underscores the importance of considering the fundamental structural interactions of the DES with the lanthanum acid solution, providing an essential theoretical basis for future experimental investigations.
Do Molecules Tunnel through Nanoporous Graphene?
Authors: Barabanova Liudmyla , Buldum Alper
Published: July 2024

The molecular transport and quantum tunneling of H2 and H2O molecules through nanoporous graphene is studied using computational modeling and first-principles density functional theory. It is demonstrated that molecules with sufficiently high kinetic energies can tunnel through nanopores. It is also demonstrated that molecules can be trapped in front of a nanopore or behind it. These investigations help us learn the behavior of molecules in and around the nanopores of graphene. They also help us learn the fundamentals of molecular tunneling. We believe nanoporous graphene can play important roles for gas separation and nanofiltration.
Radioiodinated Tau Imaging Agent III Molecular Modeling, Synthesis, and Evaluation of a New Tau Imaging Agent, [125I]ISAS in Post-Mortem Human Alzheimer’s Disease Brain
Authors: Sison Stephanie A. , Paclibar Cayz G. , Liang Christopher , Mukherjee Jogeshwar
Published: July 2024

Using a molecular modeling approach for Tau-binding sites, we modified our previously reported imaging agent, [125I]INFT, for the potential improvement of binding properties to Tau in an Alzheimer’s disease (AD) brain. Two new derivatives, namely [125I]ISAS and [125I]NIPZ, were designed, where binding energies at site 1 of Tau were −7.4 and −6.0 kcal/mole, respectively, compared to [125I]INFT (−7.6 kcal/mole). The radiosynthesis of [125I]ISAS and [125I]NIPZ was carried out by using iodine-125 and purified chromatographically to achieve >90% purity. In vitro binding affinities (IC50) for Tau were as follows: INFT = 7.3 × 10−8 M; ISAS = 4.7 × 10−8 M; NIPZ > 10−6 M. The binding of [125I]ISAS to gray matter (GM) correlated with the presence of Tau in the AD brain, confirmed by anti-Tau immunohistochemistry. [125I]NIPZ did not bind to Tau, with similar levels of binding observed in GM and white matter (WM). Four radiotracers were compared and the rank order of binding to Tau was found to be [125I]IPPI > [125I]INFT > [125I]ISAS >>> [125I]NIPZ with GM/WM ratios of [125I]IPPI = 7.74 > [125I]INFT = 4.86 > [125I]ISAS = 3.62 >> [125I]NIPZ = 1.24. The predictive value of Chimera–AutoDock for structurally related compounds binding to the Tau binding sites (measured as binding energy) was good. A binding energy of less than −7 kcal/mole is necessary and less than −8 kcal/mole will be more suitable for developing imaging agents.
RuNi/TiZr-MMO Catalysts Derived from Zr-Modified NiTi-LDH for CO-Selective Methanation
Authors: Li Zhihui , Ma Jiteng , Dong Xinfa
Published: July 2024

CO-selective methanation (CO-SMET) is an efficient hydrogen-rich (H2-rich) gas purification technology for proton exchange membrane fuel cells. It is vital to develop suitable catalysts with good low-temperature activity for CO-SMET reactions. In this study, RuNi/TiZrx-mixed metal oxide (RuNi/TiZrx-MMO) catalysts with different molar ratios of Zr/Ti, derived from a Zr-promoted NiTi-layered double hydroxide (NiTi-LDH) precursor were successfully prepared using the co-precipitation and wet impregnation methods. The RuNi/TiZr0.2-MMO catalyst possesses higher catalytic performance in a lower temperature window of 180–280 °C, which can reduce the CO concentration to be below 10 ppm. The characterization results obtained from XRD, BET, SEM, TEM, XPS, TPR, and TPD suggest that the addition of ZrO2 increases the surface area of the catalyst, improves the dispersion of metallic nanoparticles, increases the reducibility of Ni species on the RuNi/TiZr0.2-MMO catalyst’s surface, and enhances the adsorption and activation ability of CO, resulting in remarkable catalytic performance at lower reaction temperatures. Moreover, the RuNi/TiZr0.2-MMO catalyst demonstrated long-term catalytic stability and carbon resistance.
Exploring Selenide Synthesis Pathways for Optimizing Energy Conversion
Authors: Kusior Anna , Wieczorek Fabian , Dechnik Jakub , Mikuła Andrzej
Published: July 2024

This study investigated the structural and electrochemical characteristics of binary and quaternary systems comprising nickel, cobalt, and iron selenides. The powders were obtained via a solvothermal route. X-ray diffraction (XRD) and Raman spectroscopy revealed significant phase diversity. It was observed that increasing the proportion of d-block metals in quaternary systems enhances structural entropy, potentially leading to more homogeneous and stable structures dominated by energetically preferred components such as nickel. The electrochemical analysis indicated that the binary system exhibited a reversible redox reaction, with nickel selenide-based samples demonstrating the highest electrochemically active surface area. Quaternary systems display varying degrees of electrochemical stability. An equal contribution of nickel, cobalt, and iron appears beneficial in achieving stable electrodes. This research contributes to understanding the relationship between transition metal selenides’ structural, morphological, and electrochemical properties, providing insights into their potential applications in hydrogen generation.
Density Functional Theory Study of Triple Transition Metal Cluster Anchored on the C2N Monolayer for Nitrogen Reduction Reactions
Authors: Xiao Shifa , Zhang Daoqing , Wang Guangzhao , Zhou Tianhang , Wang Ning
Published: July 2024

The electrochemical nitrogen reduction reaction (NRR) is an attractive pathway for producing ammonia under ambient conditions. The development of efficient catalysts for nitrogen fixation in electrochemical NRRs has become increasingly important, but it remains challenging due to the need to address the issues of activity and selectivity. Herein, using density functional theory (DFT), we explore ten kinds of triple transition metal atoms (M3 = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) anchored on the C2N monolayer (M3-C2N) as NRR electrocatalysts. The negative binding energies of M3 clusters on C2N mean that the triple transition metal clusters can be stably anchored on the N6 cavity of the C2N structure. As the first step of the NRR, the adsorption configurations of N2 show that the N2 on M3-C2N catalysts can be stably adsorbed in a side-on mode, except for Zn3-C2N. Moreover, the extended N-N bond length and electronic structure indicate that the N2 molecule has been fully activated on the M3-C2N surface. The results of limiting potential screen out the four M3-C2N catalysts (Co3-C2N, Cr3-C2N, Fe3-C2N, and Ni3-C2N) that have a superior electrochemical NRR performance, and the corresponding values are −0.61 V, −0.67 V, −0.63 V, and −0.66 V, respectively, which are smaller than those on Ru(0001). In addition, the detailed NRR mechanism studied shows that the alternating and enzymatic mechanisms of association pathways on Co3-C2N, Cr3-C2N, Fe3-C2N, and Ni3-C2N are more energetically favorable. In the end, the catalytic selectivity for NRR on M3-C2N is investigated through the performance of a hydrogen evolution reaction (HER) on them. We find that Co3-C2N, Cr3-C2N, Fe3-C2N, and Ni3-C2N catalysts possess a high catalytic activity for NRR and exhibit a strong capability of suppressing the competitive HER. Our findings provide a new strategy for designing NRR catalysts with high catalytic activity and selectivity.
Preparation of MAZ-Type Zeolite with High Silica
Authors: Bo Songcheng , Yang Kaixuan , Lü Hongying , Zhu Zhiguo
Published: July 2024

The Si/Al molar ratio of MAZ aluminosilicate zeolite prepared by the direct hydrothermal method is generally less than five, thus giving rise to poor thermal and hydrothermal stability for this low-silica zeolite. With the purpose of enhancing the Si/Al molar ratio of MAZ zeolite, post-synthesized methods including acetic acid treatment and steaming treatment, as well as interzeolite transformation from FAU zeolite, were employed to prepare MAZ zeolite with high silica. It was found that steaming treatment was more effective in increasing the Si/Al molar ratio in comparison with acetic acid treatment, affording a maximum Si/Al molar ratio of 16.9 along with a preserved crystallinity of approximately 75%. Additionally, high-silica MAZ zeolite with a Si/Al molar ratio of up to 7.3 was also capable of being directly hydrothermally synthesized using interzeolite transformation from FAU zeolite.
Extraction of Astaxanthin from Haematococcus pluvialis and Preparation of Astaxanthin Liposomes
Authors: Luo Fei , Wang Shuai , Zhang Xuwu , Liu Zhiwei , Zhu Ruiyan , Xue Weili
Published: July 2024

Astaxanthin has 550 times more antioxidant activity than vitamin E, so it can scavenge free radicals in vivo and improve body immunity. However, the poor stability of astaxanthin becomes a bottleneck problem that limits its application. Herein, Haematococcus pluvialis (H. pluvialis) as a raw material was used to extract astaxanthin, and the optimal extraction conditions included the extraction solvent (EA:EtOH = 1:6, v/v), extraction temperature (60 °C), and extraction time (70 min). The extracted astaxanthin was then loaded using lecithin to form corresponding liposomes via the ethanol injection method. The results showed that the particle size and zeta potential of the prepared liposomes were 105.8 ± 1.2 nm and −38.0 ± 1.7 mV, respectively, and the encapsulation efficiency of astaxanthin in liposomes was 88.83%. More importantly, the stability of astaxanthin was significantly improved after being embedded in the prepared liposomes.
Advancing Microfluidic Immunity Testing Systems: New Trends for Microbial Pathogen Detection
Authors: Wang Yiran , Chen Jingwei , Zhang Yule , Yang Zhijin , Zhang Kaihuan , Zhang Dawei , Zheng Lulu
Published: July 2024

Pathogenic microorganisms play a crucial role in the global disease burden due to their ability to cause various diseases and spread through multiple transmission routes. Immunity tests identify antigens related to these pathogens, thereby confirming past infections and monitoring the host’s immune response. Traditional pathogen detection methods, including enzyme-linked immunosorbent assays (ELISAs) and chemiluminescent immunoassays (CLIAs), are often labor-intensive, slow, and reliant on sophisticated equipment and skilled personnel, which can be limiting in resource-poor settings. In contrast, the development of microfluidic technologies presents a promising alternative, offering automation, miniaturization, and cost efficiency. These advanced methods are poised to replace traditional assays by streamlining processes and enabling rapid, high-throughput immunity testing for pathogens. This review highlights the latest advancements in microfluidic systems designed for rapid and high-throughput immunity testing, incorporating immunosensors, single molecule arrays (Simoas), a lateral flow assay (LFA), and smartphone integration. It focuses on key pathogenic microorganisms such as SARS-CoV-2, influenza, and the ZIKA virus (ZIKV). Additionally, the review discusses the challenges, commercialization prospects, and future directions to advance microfluidic systems for infectious disease detection.
Electrochemical Circuit Model Based State of Health Prognostics for Evaluation of Reusability of Lithium-Ion Batteries from Electric Vehicle
Authors: Kang Hyunchul , Oh Minki , Kim Jaekwang , Shin Eunseon , Hwang Keebum , Kim Soyeon , Chi Youngmin , Park Chulwan , Yoon Songhun
Published: July 2024

For the purpose of predicting the state of health of already used lithium-ion batteries from 85 kWh electric vehicles, a simplified equivalent circuit model is utilized to estimate the electrochemical time constant from constant current discharge profiles. The grading process among as-obtained LIB cells is classified into three level types according to the remaining capacity and direct current resistance. Theoretically, the logarithmic equation describing cycling behavior is derived and utilized in the prediction of the state of health of the used cells. After the selection of the electrochemical time constant obtained from the best-fitting results in constant current discharge data, the suitable cycle number until the 20th cycle was selected for the prediction of the state of health after the 250th cycling data, which revealed that a narrow error range below 5% was for high and medium battery grades. Also, this error range became abruptly wider in lowest grade batteries, indicating that our proposed model for cycling behavior was highly useful in the prediction of the future state of health of the used batteries.
The Antiviral Potential of Perilla frutescens: Advances and Perspectives
Authors: Chen Jing , Zhao Yi , Cheng Jie , Wang Haoran , Pan Shu , Liu Yuwei
Published: July 2024

Viruses pose a significant threat to human health, causing widespread diseases and impacting the global economy. Perilla frutescens, a traditional medicine and food homologous plant, is well known for its antiviral properties. This systematic review examines the antiviral potential of Perilla frutescens, including its antiviral activity, chemical structure and pharmacological parameters. Utilizing bioinformatics analysis, we revealed the correlation between Perilla frutescens and antiviral activity, identified overlaps between Perilla frutescens target genes and virus-related genes, and explored related signaling pathways. Moreover, a classified summary of the active components of Perilla frutescens, focusing on compounds associated with antiviral activity, provides important clues for optimizing the antiviral drug development of Perilla frutescens. Our findings indicate that Perilla frutescens showed a strong antiviral effect, and its active ingredients can effectively inhibit the replication and spread of a variety of viruses in this review. The antiviral mechanisms of Perilla frutescens may involve several pathways, including enhanced immune function, modulation of inflammatory responses, and inhibition of key enzyme activities such as viral replicase. These results underscore the potential antiviral application of Perilla frutescens as a natural plant and provide important implications for the development of new antiviral drugs.
Formulation of Polymeric Micelles to Increase the Solubility and Photostability of Caffeic Acid
Authors: Mazzotta Elisabetta , Chieffallo Martina , Muzzalupo Rita , Spingola Miriana , Caputo Paolino , Romeo Martina , Ioele Giuseppina
Published: July 2024

Caffeic acid (CA), a hydrophobic polyphenol with various pharmacological activities, exhibits a low aqueous solubility and sensitivity to light. In order to improve its chemical properties and overcome the limits in its application, the compound was loaded in P123 micelles (MCs) prepared using two polymer concentrations (10 and 20% w/w, MC10 and MC20). The micelles were characterised in terms of the size distribution, zeta potential, drug encapsulation efficiency, rheology, and cumulative drug release. Micellar formulations exhibited sizes in the range of 11.70 and 17.70 nm and a good polydispersion, indicating the formation of relatively small-sized micelles, which is favourable for drug delivery applications. Additionally, the stability and antioxidant profiles of the free CA and the CA loaded in micelles were studied. The results obtained on the free CA showed the formation of photodegradation products endowed with higher DPPH scavenging activity with respect to the pure compound. Instead, it was found that the incorporation of CA into the micelles significantly increased its solubility and decreased the photodegradation rate. Overall, the results indicate the successful formation of P123 micelles loaded with CA, with promising characteristics such as a small size, good encapsulation efficiency, sustained release profile, and improved light stability. These findings suggest the potentiality of these micelles as a delivery system for CA, thus enhancing its bioavailability.
Ligand Engineering of Inorganic Lead Halide Perovskite Quantum Dots toward High and Stable Photoluminescence
Authors: Deng Changbo , Huang Qiuping , Fu Zhengping , Lu Yalin
Published: July 2024

The ligand engineering of inorganic lead halide perovskite quantum dots (PQDs) is an indispensable strategy to boost their photoluminescence stability, which is pivotal for optoelectronics applications. CsPbX3 (X = Cl, Br, I) PQDs exhibit exceptional optical properties, including high color purity and tunable bandgaps. Despite their promising characteristics, environmental sensitivity poses a challenge to their stability. This article reviews the solution-based synthesis methods with ligand engineering. It introduces the impact of factors like humidity, temperature, and light exposure on PQD’s instability, as well as in situ and post-synthesis ligand engineering strategies. The use of various ligands, including X- and L-type ligands, is reviewed for their effectiveness in enhancing stability and luminescence performance. Finally, the significant potential of ligand engineering for the broader application of PQDs in optoelectronic devices is also discussed.