bluuebunny/crossref_metadata_2025 huggingface dataset:
How Does Intensive Land Use Affect Low-Carbon Transition in China? New Evidence from the Spatial Econometric Analysis
Authors: Ling Xiao , Gao Yue , Wu Guoyong
Published: August 2023

Anthropogenic land cover change is one of the primary sources of increasing carbon emissions and affects the potential of terrestrial ecosystems to store carbon and act as carbon sinks. As a necessary means to reduce land expansion, land-use intensification significantly impacts greenhouse gas emission reduction and the low-carbon transition of the economy. This paper constructs a framework for the relationship between intensive land use (ILU) and low carbon transition (LCT), considering direct and spatially driven effects. First, this paper constructs a multidimensional indicator to measure intensive land use and documents the spatial pattern of intensive land use levels in China. Second, this paper assesses the spatial driving effect of intensive land use on China’s economic low-carbon transition. Based on data from 283 Chinese cities from 2006–2019 and using a spatial Durbin model, the study provides empirical evidence that intensive land use can significantly promote low-carbon transition in neighboring and economically linked cities (especially in eastern cities, large and medium-sized cities, and veteran economic circles). Tests introducing exogenous policy shocks further confirm the robustness of the findings. In addition, industrial structure transformation and technology spillovers are identified as the dual mechanism channels of intensive land use for low-carbon transition in China, and the spatial driving effect on neighboring cities attenuating with geographic distance is also confirmed.
Evaluation of Rapid Multiplex Reverse Transcription-Quantitative Polymerase Chain Reaction Assays for SARS-CoV-2 Detection in Individual and Pooled Samples
Authors: Baek Young-Hyun , Park Min-Young , Lim Ho-Jae , Youm Dong-Jae , You Youngshin , Ahn Seojin , Park Jung-Eun , Kim Min-Jin , Lee Sun-Hwa , Sohn Yong-Hak , Yang Yong-Jin
Published: August 2023

Although coronavirus disease 2019 (COVID-19) is no longer a Public Health Emergency of International Concern (PHEIC), severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) infection has had a vast impact to date. Hence, continuous management is required, given the uncertainty caused by the potential evolution of SARS-CoV-2. Reverse transcription-quantitative PCR (RT-qPCR) diagnosis has been fundamental in overcoming this issue. In this study, the performances of two rapid RT-qPCR assays (Real-Q Direct SARS-CoV-2 Detection Kit and Allplex™ SARS-CoV-2 fast PCR Assay) with short PCR times were comparatively evaluated using a STANDARD M nCoV Real-Time Detection Kit (STANDARD M, conventional RT-qPCR assay). All kits showed a limit of detection values (102–103 copies/reaction). The evaluation showed that the two rapid assay tests had ≥97.89% sensitivity and ≥99.51% specificity (κ = 0.98) for individual samples and ≥97.32% sensitivity and ≥97.67% specificity for pooled samples compared to STANDARD M. These results indicate that the two rapid RT-qPCR kits, which showed significant time reduction in performance, are as effective as a conventional RT-qPCR assay. They are likely to increase not only the number of tests that can be performed but also the efficiency of sustainable management of COVID-19 in the long term.
Characteristics and Functional Impact of Unplanned Acute Care Unit Readmissions during Inpatient Traumatic Brain Injury Rehabilitation: A Retrospective Cohort Study
Authors: Ong Poo Lee , Rosiana Anna , Chua Karen Sui Geok
Published: August 2023

Background: This study investigated the incidence, characteristics and functional outcomes associated with unplanned Acute Care Unit Readmissions (ACUR) during inpatient traumatic brain injury (TBI) rehabilitation in an Asian cohort. Methods: A retrospective review of electronic medical records from a single rehabilitation unit was conducted from 1 January 2012 to 31 December 2014. Inclusion criteria were first TBI, aged >18 years, admitted <6 months of TBI. ACUR were characterized into neurological, medical or neurosurgical subtypes. The main outcome measure was discharge and Functional Independence Measure (FIM™). Secondary outcomes included rehabilitation length of stay (RLOS). Results: Of 121 eligible TBI records, the incidence of ACUR was 14% (n = 17), comprising neurologic (76.5%) and medical (23.5%) subtypes occurring at median of 13 days (IQR 6, 28.5) after rehabilitation admission. Patients without ACUR had a significantly higher admission mean (SD) FIM score compared to those with ACUR (FIM ACUR-negative 63.4 (21.1) vs. FIM ACUR-positive 50.53(25.4), p = 0.026). Significantly lower discharge FIM was noted in those with ACUR compared to those without. (FIM ACUR-positive 65.8(31.4) vs. FIM ACUR-negative 85.4 (21.1), p = 0.023) Furthermore, a significant near-doubling of RLOS was noted in ACUR patients compared to non-ACUR counterparts (ACUR-positive median 55 days (IQR 34.50, 87.50) vs. ACUR-negative median 28 days (IQR 16.25, 40.00), p = 0.002). Conclusions: This study highlights the significant negative functional impact and lengthening of rehabilitation duration of ACUR on inpatient rehabilitation outcome for TBI.
Acetylcholinesterase Inhibition Activity of Hippeastrum papilio (Ravenna) Van Scheepen (Amaryllidaceae) Using Zebrafish Brain Homogenates
Authors: Tallini Luciana R. , da Silva Camila Rockenbach , Jung Tatiana , Alves Elen de Oliveira , Baldin Samira Leila , Apel Miriam , Timmers Luis F. S. M. , Rico Eduardo Pacheco , Bastida Jaume , Zuanazzi José Angelo S.
Published: August 2023

The Amaryllidaceae family constitutes an interesting source of exclusive alkaloids with a broad spectrum of biological activity. Galanthamine, the most relevant one, has been commercialized for the palliative treatment of Alzheimer’s disease symptoms since 2001 due to its potential as an acetylcholinesterase (AChE) inhibitor. In vitro screenings against AChE by applying different Amaryllidaceae species and alkaloids have been reported in the literature; however, they are usually carried out using purified market enzymes. The main goal of this work is to evaluate the AChE inhibitory potential of Hippeastrum papilio (Amaryllidaceae) extracts using zebrafish brain homogenates. The biological assays show that the H. papilio bulb extracts present an interesting AChE inhibitory activity in comparison with the positive reference control galanthamine (IC50 values of 1.20 ± 0.10 and 0.79 ± 0.15 μg/mL, respectively). The chemical profile of H. papilio shows that this species has a high amount of galanthamine, which may contribute to the inhibitory effect on AChE activity of zebrafish brains. Computational experiments were used to build the model for zebrafish AChE and to evaluate the interactions between galanthamine and the enzymic active site. This work suggests that zebrafish could represent an important model in the search for bioactive molecules from the Amaryllidaceae family for the treatment of Alzheimer’s disease.
The Effect of Dry Friction upon the Dynamics of a Short Eccentric Rotor: An Analytical and Experimental Study
Authors: Alaci Stelian , Musca Ilie , Bujoreanu Carmen , Romanu Ionut-Cristian , Nitu Nicolae-Adrian , Ciornei Florina-Carmen
Published: August 2023

The paper proposes the study of dry friction by means of a short eccentric rotor. The rotor was designed and realised in the laboratory. In an ideal frictionless situation, a rotor actuated by gravity will have an angular velocity which increases indefinitely. The analytical model assumes dry friction in the bushing of the rotor and the main result reveals that the angular velocity either stabilizes around a certain value or drops to zero. Two situations of friction were considered for the theoretical model: first only dynamic friction and secondly, both static and dynamic friction are present. The analytical model of the dynamics of the rotor presents the advantage that it can be applied for diverse friction cases, from dry friction to complex dry friction and wet friction. Experimental tests were carried out on the designed and constructed device; they are in very good agreement with the results of the theoretical model.
Influence of Ball Burnishing on Lubricated Fretting of the Titanium Alloy Ti6Al4V
Authors: Swirad Slawomir
Published: August 2023

Ball burnishing is a very promising alternative to grinding because of it produces little environmental pollution. It can cause improvement of the functional properties of machine parts, such as friction and wear. The connection between the ball burnishing and the lubricated fretting has not been analysed yet. In this study, it was found that ball burnishing discs from titanium alloy Ti6Al4V caused a decrease in the height of the roughness up to 84% and an increase in the microhardness up to 26% compared to the turned surface. Tribological experiments were carried out under lubricated fretting conditions. Ceramic balls from WC material co-acted with the burnished discs. Ball burnishing resulted in significant improvement in the tribological behaviour of the ball-on-disc sliding pair. Due to ball burnishing, the friction coefficient decreased up to 45% and the volumetric wear of the disc decreased up to 50% compared to the turned disc. The smallest friction and disc wear were achieved for the sample burnished with a pressure of 30 MPa; this sample was characterised by a low roughness height and great microhardness. The turned disc sample corresponded to high friction and wear. Wear losses of the balls were negligible due to the large difference between the hardness values of the balls and discs.
Bio-Based Binder Development for Lithium-Ion Batteries
Authors: Dobryden Illia , Montanari Céline , Bhattacharjya Dhrubajyoti , Aydin Juhanes , Ahniyaz Anwar
Published: August 2023

The development of rechargeable lithium-ion battery (LIB) technology has facilitated the shift toward electric vehicles and grid storage solutions. This technology is currently undergoing significant development to meet industrial applications for portable electronics and provide our society with “greener” electricity. The large increase in LIB production following the growing demand from the automotive sector has led to the establishment of gigafactories worldwide, thus increasing the substantial consumption of fossil-based and non-sustainable materials, such as polyvinylidene fluoride and/or styrene-butadiene rubber as binders in cathode and anode formulations. Furthermore, the use of raw resources, such as Li, Ni, and Mn in cathode active materials and graphite and nanosilicon in anodes, necessitates further efforts to enhance battery efficiency. To foster a global sustainable transition in LIB manufacturing and reduce reliance on non-sustainable materials, the implementation of bio-based binder solutions for electrodes in LIBs is crucial. Bio-based binders such as cellulose, lignin, alginate, gums, starch, and others can address environmental concerns and can enhance LIBs’ performance. This review aims to provide an overview of the current progress in the development and application of bio-based binders for LIB electrode manufacturing, highlighting their significance toward sustainable development.
Effects of Oxygen Flow during Fabrication by Magnetron Sputtering on Structure and Performance of Zr-Doped HfO2 Thin Films
Authors: Xi Yingxue , Liu Lei , Zhao Jiwu , Qin Xinhui , Zhang Jin , Zhang Changming , Liu Weiguo
Published: August 2023

Oxygen defects in Hafnium Oxide (HfO2)-based ferroelectric thin films not only are related to the cause of ferroelectricity but also affect the ferroelectric properties of the thin films. This paper, therefore, focuses on the fabrication of Zr:HfO2 thin films by RF (Radio Frequency) magnetron sputtering with Zr-doped HfO2 as the target and examines how oxygen flow impacts the oxygen vacancies and electrical properties thereof. Additionally, TiN thin-film electrodes were prepared by direct current (DC) magnetron reactive sputtering using nitrogen as the reaction gas, the influences of the substrate temperature on the film deposition rate and crystal phase structure were investigated, and the resultant thin-film electrodes with the lowest resistivity were obtained. Furthermore, the ferroelectric hysteresis loop and leakage current density of metal–insulator–metal (MIM) ferroelectric capacitors formed by annealing the 30 nm thick deposited Zr:HfO2 sandwiched between the top and bottom TiN electrodes were measured. The results demonstrate that varying oxygen flow has a considerable effect on oxygen vacancies and the Zr doping concentration of deposited Zr:HfO2 ferroelectric thin films. When the oxygen flow is set to 40 sccm (standard cubic centimeters per minute) and an external electric field strength of 2 mV/cm is applied, the remnant polarization reaches 18 μC/cm2, with a decrease in the leakage current density of 105–6 orders of magnitude.
Three-Dimensional Pore Structure Characterization of Bituminous Coal and Its Relationship with Adsorption Capacity
Authors: Jia Bingyi , Li Shugang , Dong Kui , Lin Haifei , Cheng Bin , Wang Kai
Published: August 2023

Bituminous coal reservoirs exhibit pronounced heterogeneity, which significantly impedes the production capacity of coalbed methane. Therefore, obtaining a thorough comprehension of the pore characteristics of bituminous coal reservoirs is essential for understanding the dynamic interaction between gas and coal, as well as ensuring the safety and efficiency of coal mine production. In this study, we conducted a comprehensive analysis of the pore structure and surface roughness of six bituminous coal samples (1.19% < Ro,max < 2.55%) using various atomic force microscopy (AFM) techniques. Firstly, we compared the microscopic morphology obtained through low-pressure nitrogen gas adsorption (LP-N2-GA) and AFM. It was observed that LP-N2-GA provides a comprehensive depiction of various pore structures, whereas AFM only allows the observation of V-shaped and wedge-shaped pores. Subsequently, the pore structure analysis of the coal samples was performed using Threshold and Chen’s algorithms at ×200 and ×4000 magnifications. Our findings indicate that Chen’s algorithm enables the observation of a greater number of pores compared to the Threshold algorithm. Moreover, the porosity obtained through the 3D algorithm is more accurate and closely aligns with the results from LP-N2-GA analysis. Regarding the effect of magnification, it was found that ×4000 magnification yielded a higher number of pores compared to ×200 magnification. The roughness values (Rq and Ra) obtained at ×200 magnification were 5–14 times greater than those at ×4000 magnification. Interestingly, despite the differences in magnification, the difference in porosity between ×200 and ×4000 was not significant. Furthermore, when comparing the results with the HP-CH4-GA experiment, it was observed that an increase in Ra and Rq values positively influenced gas adsorption, while an increase in Rsk and Rku values had an unfavorable effect on gas adsorption. This suggests that surface roughness plays a crucial role in gas adsorption behavior. Overall, the findings highlight the significant influence of different methods on the evaluation of pore structure. The 3D algorithm and ×4000 magnification provide a more accurate description of the pore structure. Additionally, the variation in 3D surface roughness was found to be related to coal rank and had a notable effect on gas adsorption.
Improvement in Mechanical Properties of Al2024 Alloy Using Mechanical Working and Heat Treatment
Authors: Zhu Zhengfeng , Qin Renbao , Sun Yishan , Tang Jie , Jiang Fulin , You Chuang
Published: August 2023

Extrusion speed has a significant influence on the extrusion temperature, microstructure and mechanical properties of the material in the repetitive continuous extrusion forming (RCEF) process. In this work, the mechanical properties of Al2024 were improved by adjusting the speed (with a general range of 2–10 rpm) of repetitive continuous extrusion and applying subsequent heat treatment. During the RCEF process, an increase in the extrusion speed from 4 to 8 rpm was found to increase the extrusion temperature and then enhance the solid solution function. The grain size was affected by the combined effect of deformation speed and its induced temperature. A high-strength Al2024 (ultimate tensile strength of 497.6 MPa) with good elongation (12.93%) was obtained by increasing the extrusion speed and conducting solid solution and artificial aging treatments. The main strengthening mechanisms could be attributed to finer grain size and a larger amount of S (Al2CuMg) precipitates.
Improving Efficiency and Power Output of Switched Reluctance Generators through Optimum Operating Parameters
Authors: Zine Mahmoud , Labiod Chouaib , Ikhlef Malika , Srairi Kamel , Benbouzid Mohamed
Published: August 2023

The optimization of energy production in renewable energy systems is crucial to improve energy efficiency. In this context, the aim of this study focuses on maximizing the efficiency of a switched reluctance generator. This paper presents a novel approach to enhance the electrical power and efficiency of a switched reluctance generator by determining the optimal operating parameters based on the mechanical input power of the system. The proposed strategy consists of the following steps: First, an algorithm was developed that provides machine data for different power modes based on control parameters, including electrical and mechanical powers such as speed, torque, and turn-on and turn-off angles. In the next step, the obtained data were analyzed to identify the optimum points corresponding to the states with maximum power and efficiency for various scenarios. An algorithm for maximum power point tracking was also developed to determine the optimal parameters as a function of mechanical energy. Finally, the data and algorithms were integrated into the switched reluctance generator control system. Simulations were conducted to compare the proposed MPPT technique with other techniques. This comparison is essential to validate the effectiveness of the proposed strategy in achieving enhanced electrical power generation efficiency.
Research on Lane-Change Decision and Planning in Multilane Expressway Scenarios for Autonomous Vehicles
Authors: Tang Chuanyin , Pan Lv , Xia Jifeng , Fan Shi
Published: August 2023

Taking into account the issues faced by self-driving vehicles in multilane expressway scenarios, a lane-change decision planning framework that considers two adjacent lanes is proposed. Based on this framework, the lateral stability of an autonomous vehicle under near-limit conditions during lane change is studied by the phase-plane method. Firstly, a state-machine-based driving logic is designed and a decision method is proposed to design the lane-change intention based on the surrounding traffic information and to consider the influence of the motion state of other vehicles in the adjacent lanes on the self-driving vehicle. In order to realize adaptive cruising under the full working conditions of the vehicle, a safety distance model is established for different driving speeds and switching strategies for fixed-speed cruising, following driving, and emergency braking are developed. Secondly, for the trajectory planning problem, a lane-change trajectory based on a quintuple polynomial optimization method is proposed. Then, the vehicle lateral stability boundary is investigated; the stability boundary and rollover boundary are incorporated into the designed path-tracking controller to improve the tracking accuracy while enhancing the rollover prevention capability. Finally, a simulation analysis is carried out through a joint simulation platform; the simulation results show that the proposed method can ensure the driving safety of autonomous vehicles in a multilane scenario.
Parametric Modeling of Curvic Couplings and Analysis of the Effect of Coupling Geometry on Contact Stresses in High-Speed Rotation Applications
Authors: Efstathiou Chara , Tsormpatzoglou Ioanna , Tapoglou Nikolaos
Published: August 2023

Curvic couplings are used in applications demanding high positional accuracy and high torque transmission; therefore, improving their design and enhancing their load-carrying capacity is crucial. This study introduced the kinematic model Curvic3D, which was developed to produce the accurate geometry of both members of a curvic coupling using a CAD system. The model enabled the complete parametrization and customization of the coupling design using important geometric parameters. The couplings produced using Curvic3D were then imported into a finite element analysis model also developed as part of this study. A detailed analysis of the stresses developed on the teeth of the concave and convex parts provided information about the behavior of the coupling under different loading conditions. Finally, a series of geometric parameters, such as the number of teeth, the number of half pitches, the root fillet radius, and gable angle were examined as to their influence on the load-carrying capacity of the curvic coupling. The study concluded that all the examined parameters have a significant effect on the tooth flank and root area stresses.
Sharp Existence of Ground States Solutions for a Class of Elliptic Equations with Mixed Local and Nonlocal Operators and General Nonlinearity
Authors: Luo Tingjian , Xie Qihuan
Published: August 2023

In this paper, we study the existence/non-existence of ground states for the following type of elliptic equations with mixed local and nonlocal operators and general nonlinearity: (−▵)su−▵u+λu=f(u),x∈RN, which is driven by the superposition of Brownian and Lévy processes. By considering a constrained variational problem, under suitable assumptions on f, we manage to establish a sharp existence of the ground state solutions to the equation considered. These results improve the ones in the existing reference.
Mathematical Model of the Flow in a Nanofiber/Microfiber Mixed Aerosol Filter
Authors: Panina Elvina , Mardanov Renat , Zaripov Shamil
Published: August 2023

A new mathematical model of an aerosol fibrous filter, composed of a variety of nano- and microfibers, is developed. The combination of nano- and microfibers in a mixed-type filter provides a higher overall quality factor compared with filters with monodisperse fibers. In this paper, we propose a mathematical model of the flow of an incompressible fluid in a porous region consisting of a set of cylinders of various diameters in the range of nano- and micrometers to describe a mixed-type aerosol filter. The flow domain is a rectangular periodic cell with one microfiber and many nanofibers. The motion of the carrier medium is described by the boundary value problem in Stokes flow approximation with the no-slip boundary condition for microfibers and the slip condition for nanofibers. The boundary element method taking into account the slip and non-slip conditions is developed. The calculated velocity field, streamlines, vorticity distribution, and drag of separate fibers and the entire periodic cell are presented. Numerical results for the drag force of the porous medium of a mixed-type filter for the various ratios of mass proportion of nano- and microfibers, porosity, and filtration velocity are presented. The obtained results are compared with the analytical formulas based on the approximate theory of filtration of bimodal filters and with known experimental data. It is shown that with an increase in the mass fraction of nanofibers, the total drag force of the cell increases, while the relative contribution of nanofibers to the total drag force tends toward the value that is less than unity. An approximate analytical formula for the drag coefficient of a mixed aerosol filter is derived. The developed flow model and analytical formulas allow for estimating the aerodynamic drag of a mixed filter composed by nano- and microfibers.
Assessment and Prediction of Adherence to Methotrexate Using Three Self-Report Questionnaires in Patients with Rheumatoid Arthritis
Authors: Ceranic Jelena , Kisic Tepavcevic Darija , Petronijevic Milan , Milic Marija , Ceranic Milija , Rancic Nemanja , Ristic Gorica
Published: August 2023

Introduction: Methotrexate (MTX) reduces rheumatoid arthritis activity and ameliorates the long-term functional status in these patients. To achieve this aim, patients need to take their medication regularly. Nevertheless, non-adherence to MTX still remains a considerable issue in the management of rheumatoid arthritis. Objective: This study aimed to estimate the adherence to methotrexate in patients with rheumatoid arthritis and to identify specific non-adherence risk factors. Methods: A cross-sectional study included 111 patients (mean age 56.2 ± 10.6 years, 78.4% female, and mean disease duration 6 years (3–13)). Three adherence self-assessment questionnaires were used: the Compliance-Questionnaire-Rheumatology (CQR19), the Medication Adherence Reports Scale (MARS-5), and the Visual Analogue Scale (VAS). We also collected demographic data, disease and treatment characteristics, and anxiety/depression estimation results (Hospital Anxiety and Depression Scale, HADS). Results: Adherence was identified in 48.6% of patients (COR19), 70.3% of patients (MARS-5), and 82.9% of patients (VAS questionnaire). All three questionnaires displayed a significant positive mutual correlation: CQR19 with MARS-5 and VAS (r = 0.364, r = 0.329, respectively, p < 0.001 for both) and between the VAS and MARS-5 scores (r = 0.496, p < 0.001). A significant positive prediction was shown for urban residence (0.347 (0.134–0.901), p = 0.030) using the MARS-5, female sex (0.264 (0.095–0.730), p = 0.010) according to the CQR19, and for a dose of methotrexate (0.881 (0.783–0.992), p = 0.036) using the VAS, while negative predictions were shown for comorbidity number (3.062 (1.057–8.874), p = 0.039) and depression (1.142 (1.010–1.293), p = 0.035) using the MARS-5 and for older age (1.041 (1.003–1.081), p = 0.034) according to the CQR19. The use of steroids was a significant positive predictor in all three questionnaires and remained an independent predictor for methotrexate adherence in the multivariate logistic regression. Conclusions: We showed non-adherence to methotrexate in a significant number of patients using all three questionnaires. Concomitant steroid therapy emerged as an independent positive predictor for adherence.
Network Pharmacology and Molecular Docking Analysis Exploring the Mechanism of Tripterygium wilfordii in the Treatment of Oral Lichen Planus
Authors: Huang Wenkai , Huang Xu , Yang Lin , Han Wenjia , Zhu Zhongqing , Wang Yuanyin , Chen Ran
Published: August 2023

Background: Oral lichen planus (OLP) is an infrequent autoimmune disease of the oral mucosa, which affects up to 2% of the world population. An investigation of Tripterygium wilfordii’s mechanism of action for treating OLP was conducted, and a theoretical basis was provided for improving current treatment regimens. Materials and Methods: We used a network pharmacological approach to gain insight into the molecular mechanism of Tripterygium wilfordii in the treatment of OLP. Then, potential protein targets between Tripterygium wilfordii and OLP were analyzed through a drug–target network. This was followed by KEGG enrichment analysis and Gene Ontology (GO) classification. Finally, for molecular docking, AutoDock Vina was used. Results: A protein–protein interaction (PPI) network was constructed by analyzing the common targets of a total of 51 wilfordii–OLP interactions from different databases. The GO and KEGG enrichment analyses showed that the treatment of OLP with Tripterygium wilfordii mainly involves lipopolysaccharide response, bacterial molecular response, positive regulation of cytokine production, and leukocyte proliferation, and the signaling pathways mainly include the AGE-RAGE, NF-κB, Toll-like receptor, IL-17, HIF-1, and TNF signaling pathways. The molecular docking results showed that β-sitosterol, kaempferol, hederagenin, and triptolide have a higher affinity for AKT1, TNF, CASP3, and PTGS2, respectively. Based on the CytoNCA analysis of common targets, 19 key targets, including AKT1, TNF, VEGFA, STAT3, CXCL8, PTGS2, TP53, and CASP3, and their connections were identified. Conclusions: Preliminarily, this study reveals that Tripterygium wilfordii interferes with OLP by interacting with multiple targets through multiple accesses, as validated by molecular docking.
Mathematical and Statistical Evaluation of Reverse Osmosis in the Removal of Manganese as a Way to Achieve Sustainable Operating Parameters
Authors: Alvizuri-Tintaya Paola Andrea , Villena-Martínez Esteban Manuel , Lo-Iacono-Ferreira Vanesa G. , Torregrosa-López Juan Ignacio , Lora-García Jaime , d’Abzac Paul
Published: August 2023

Manganese is the Earth’s crust’s third most abundant transition metal. Decades of increased mining activities worldwide have inevitably led to the release of large amounts of this metal into the environment, specifically in water resources. Up to a certain level, manganese acts as an essential micronutrient to maintain health and support the growth and development of microorganisms, plants, and animals, while above a specific limit, manganese can cause toxicity in aquatic and terrestrial ecosystems. There are conventional ways to remove manganese from water, such as chemical precipitation, sorption, and biological methods. However, other treatments have yet to be studied much, such as reverse osmosis (RO), which has demonstrated its effectiveness in the removal of heavy metals and could be a suitable alternative for manganese removal if its energy consumption is reduced. This research presents mathematical and statistical modeling of the behavior of a system in laboratory-scale RO. The principal finding was that it is possible to remove Mn using the RO operated with low pressures without decreasing the sustainable removal efficiency. Reducing the operating costs of RO opens the possibility of implementing RO in different contexts where there are problems with water contamination and economic limitations.
Towards Selective Laser Melting of High-Density Tungsten
Authors: Zhang Haipo , Wang Daokuan , Li Xingyu , Yin Fengshi , Zhang Lin , Li Xiaodong , Qu Xuanhui
Published: August 2023

Selective laser melting (SLM) of tungsten (W) is challenging due to its high melting point and brittleness, resulting in defects including balling phenomenon, porosity and cracks. In this work, high-density crack-free SLM W was fabricated by employing cost-effective powders modified through air jet milling. The influence of the SLM processing parameters on microstructure, density, crack formation and the resulting mechanical properties of SLM W was investigated. Laser energy density and hatch distance were found to be the most important parameters in controlling porosity and crack formation of SLM W. The check-like microstructure in horizontal plane was induced by the difference in thermal gradients, which were caused by the movement of the heat source between overlapping regions and central regions of the molten pool. Combined efforts including powder modification through air jet milling, a 67° rotation scanning strategy, a hatch distance of 0.08 mm and a laser speed of 450 mm/s result in dense crack-free SLM W with relative density of 99.3%, microhardness of 403 HV50, and bending strength of 154 MPa. Additionally, the microstructure changed upon annealing at 1200 °C, accompanied by the reduced anisotropy of mechanical properties on both horizontal and vertical plane.
A New Method for Preparing Titanium Aluminium Alloy Powder
Authors: Kang Jialong , Cui Yaoran , Zhong Dapeng , Qiu Guibao , Lv Xuewei
Published: August 2023

Due to TiAl alloys’ excellent properties, TiAl alloys have received widespread attention from researchers. However, the high energy consumption and lengthy process of traditional preparation methods have always limited the large-scale application of TiAl alloys. This article develops a new method for preparing TiAl-based alloy powder via the magnesium thermal reduction of TiO2 in AlCl3-KCl molten salt. In this study, the proportion of AlCl3&KCl molten salts was determined. We conducted phase analysis on the final product by studying the changes in temperature and time. It was found that the TiAl3 alloy powder could be obtained by being kept at 750 °C for 2 h, with an oxygen content of 3.91 wt%. The reaction process for the entire experiment was determined through thermodynamic calculations and experimental analysis, and the principles of the reduction process are discussed.
Three-Dimensional Printed Biomimetic Robotic Fish for Dynamic Monitoring of Water Quality in Aquaculture
Authors: Chen Xiaojun , Li Dejin , Mo Deyun , Cui Zaifu , Li Xin , Lian Haishan , Gong Manfeng
Published: August 2023

The extensive water pollution caused by production activities is a key issue that needs to be addressed in the aquaculture industry. The dynamic monitoring of water quality is essential for understanding water quality and the growth of fish fry. Here, a low-cost, low-noise, real-time monitoring and automatic feedback biomimetic robotic fish was proposed for the dynamic monitoring of multiple water quality parameters in aquaculture. The biomimetic robotic fish achieved a faster swimming speed and more stable posture control at a swing angular velocity of 16 rad/s by using simulation analysis. A fast swimming speed (0.4 m/s) was achieved through the control of double-jointed pectoral and caudal fins, exhibiting various types of movements, such as straight swimming, obstacle avoidance, turning, diving, and surfacing. As a demonstration of application, bionic robotic fish were placed in a lake for on-site water sampling and parameter detection. The relative average deviations in water quality parameters, such as water temperature, acidity and alkalinity, and turbidity, were 1.25%, 0.07%, and 0.94%, respectively, meeting the accuracy requirements for water quality parameter detection. In the future, bionic robotic fish are beneficial for monitoring water quality, fish populations, and behaviors, improving the efficiency and productivity of aquaculture, and also providing interesting tools and technologies for science education and ocean exploration.
Employing Molecular Conformations for Ligand-Based Virtual Screening with Equivariant Graph Neural Network and Deep Multiple Instance Learning
Authors: Gu Yaowen , Li Jiao , Kang Hongyu , Zhang Bowen , Zheng Si
Published: August 2023

Ligand-based virtual screening (LBVS) is a promising approach for rapid and low-cost screening of potentially bioactive molecules in the early stage of drug discovery. Compared with traditional similarity-based machine learning methods, deep learning frameworks for LBVS can more effectively extract high-order molecule structure representations from molecular fingerprints or structures. However, the 3D conformation of a molecule largely influences its bioactivity and physical properties, and has rarely been considered in previous deep learning-based LBVS methods. Moreover, the relative bioactivity benchmark dataset is still lacking. To address these issues, we introduce a novel end-to-end deep learning architecture trained from molecular conformers for LBVS. We first extracted molecule conformers from multiple public molecular bioactivity data and consolidated them into a large-scale bioactivity benchmark dataset, which totally includes millions of endpoints and molecules corresponding to 954 targets. Then, we devised a deep learning-based LBVS called EquiVS to learn molecule representations from conformers for bioactivity prediction. Specifically, graph convolutional network (GCN) and equivariant graph neural network (EGNN) are sequentially stacked to learn high-order molecule-level and conformer-level representations, followed with attention-based deep multiple-instance learning (MIL) to aggregate these representations and then predict the potential bioactivity for the query molecule on a given target. We conducted various experiments to validate the data quality of our benchmark dataset, and confirmed EquiVS achieved better performance compared with 10 traditional machine learning or deep learning-based LBVS methods. Further ablation studies demonstrate the significant contribution of molecular conformation for bioactivity prediction, as well as the reasonability and non-redundancy of deep learning architecture in EquiVS. Finally, a model interpretation case study on CDK2 shows the potential of EquiVS in optimal conformer discovery. The overall study shows that our proposed benchmark dataset and EquiVS method have promising prospects in virtual screening applications.
Editorial for Special Issue: “Recent Advances in Green Solvents”
Authors: Haghbakhsh Reza , Raeissi Sona , Craveiro Rita
Published: August 2023

Today, environmental conservation is one of the most urgent targets [...]
Effects of In Vitro Digestion of Polyphenols from Coffee on Binding Parameters to Human Topoisomerase II α
Authors: Grzelczyk Joanna , Pérez-Sánchez Horacio , Carmena-Bargueño Miguel , Oracz Joanna , Budryn Grażyna
Published: August 2023

Type II topoisomerase (TOPII) is an enzyme that influences the topology of DNA. DNA breaks generated by TOPII may result in mutagenic or cytotoxic changes in cancer cells. In this study, we characterized interactions of TOPIIα with coffee extracts and individual chlorogenic acids (CHAs) from the extracts by performing isothermal titration calorimetry (ITC) and molecular docking (MD) simulations. The study showed that the highest affinity to TOPIIα was found in green coffee (ΔG = −38.23 kJ/mol) and monochlorogenic acids fraction of coffee extracts (ΔG = −35.80 kJ/mol), resulting from the high content of polyphenols, such as CHAs, which can bind to the enzyme in the active site. Coffee extracts and their fractions maintained a high affinity for TOPIIα after simulated digestion in the presence of probiotic bacteria. It can be concluded that coffee may be a potential TOPIIα inhibitor considered as a functional food for cancer prevention.
Multiplex Quantitative Analysis of 9 Compounds of Scutellaria baicalensis Georgi in the Plasma of Respiratory Syncytial Virus-Infected Mice Based on HPLC-MS/MS and Pharmacodynamic Effect Correlation Analysis
Authors: Wang Yanghai , Jia Mingqian , Gao Yan , Zhao Bonian
Published: August 2023

According to traditional Chinese medicine, Scutellaria baicalensis Georgi possesses the therapeutic properties of heat-clearing, dampness-drying, diarrhea alleviation, and detoxification, making it a clinically used remedy for respiratory infections. The objective of this study was to investigate the changes in constituent content, pharmacodynamic effects, and material basis of Scutellaria baicalensis Georgi in the plasma of mice infected with respiratory syncytial virus (RSV). The results showed that a sensitive and efficient high-performance liquid chromatography with tandem mass spectrometry (HPLC-MS/MS) method was established in this study. Multiple quantitative analyses of Baicalein, Apigenin-7-glucuronide, Baicalin, Oroxylin A 7-O-beta-d-glucuronide, Wogonoside, Norwogonin, Wogonin, Chrysin, and Oroxylin A in mouse plasma revealed a bimodal absorption phenomenon within the time frame of 0.167 h to 6 h post-administration, with the exception of chrysin. Following 6 h of administration, the concentrations of 9 components continued to decrease until they became undetectable. In comparison to the model group, all administered groups exhibited significant reductions in lung index and viral load, with their lung index repair rate and viral suppression rate aligning with the blood concentration-time curve. Finally, through the application of the gray correlation analysis method, we identified Baicalein, Baicalin, Oroxylin A 7-O-beta-d-glucuronide, Wogonoside, Norwogonin, and Wogonin as potential pharmacodynamic material bases of Scutellaria baicalensis Georgi against RSV infection.
Approaching High-Performance TS-1 Zeolites in the Presence of Alkali Metal Ions via Combination of Adjusting pH Value and Modulating Crystal Size
Authors: Li Geng , Fu Kairui , Xu Fulin , Li Tianduo , Wang Yunan , Wang Jingui
Published: August 2023

Lewis acid zeolites play an important role in industrially important green reactions closely related to fine chemical and biomass conversion. Titanium-doped TS-1 zeolite is a milestone Lewis acid zeolite widely used in industrially significant green oxidation processes with hydrogen peroxide as an oxidant under mild conditions. TS-1 zeolites are normally synthesized in basic conditions under hydrothermal treatment. Up to now, there has still been no success in synthesizing active TS-1 Lewis acid zeolites by using inorganic alkali, e.g., NaOH or KOH as base, which is cheaper and more stable compared to the quaternary ammonium hydroxide or organic amines used in traditional synthesis. Here, an inorganic base of NaOH was employed in synthesizing active TS-1 zeolites for the first time. The crucial factor was the control of adverse effects of sodium cations on the incorporation of active titanium cations. Higher catalytic activity was achieved by further reducing the size of the TS-1 crystal by using the seed-added strategy, which uses the catalytic activity of a commercial catalyst, the production cost being much lower than commercial TS-1 catalysts, indicating great commercial potential and the possibility of preparing other cheap Lewis acid catalysts by using inorganic alkali.
Two-Dimensional Hetero- to Homochiral Phase Transition from Dynamic Adsorption of Barbituric Acid Derivatives
Authors: Silly Fabien , Dong Changzhi , Maurel François , Sun Xiaonan
Published: August 2023

Barbituric acid derivative (TDPT) is an achiral molecule, and its adsorption on a surface results in two opposite enantiomerically oriented motifs, namely TDPT-Sp and Rp. Two types of building blocks can be formed; block I is enantiomer-pure and is built up of the same motifs (format SpSp or RpRp) whereas block II is enantiomer-mixed and composes both motifs (format SpRp), respectively. The organization of the building blocks determines the formation of different nanoarchitectures which are investigated using scanning tunneling microscopy at a liquid/HOPG interface. Sophisticated, highly symmetric “nanowaves” are first formed from both building blocks I and II and are heterochiral. The “nanowaves” are metastable and evolve stepwisely into more close-packed “nanowires” which are formed from enantiomer-pure building block I and are homochiral. A dynamic hetero- to homochiral transformation and simultaneous multi-scale phase transitions are demonstrated at the single-molecule level. Our work provides novel insights into the control and the origin of chiral assemblies and chiral transitions, revealing the various roles of enantiomeric selection and chiral competition, driving forces, stability and molecular coverage.
Fermented Oats as a Novel Functional Food
Authors: Djorgbenoo Richmond , Hu Juanjuan , Hu Changling , Sang Shengmin
Published: August 2023

Fermented oats are gaining popularity due to their nutritional value and the increasing consumer demand for health-conscious foods. These oats are believed to offer enhanced phytochemical and nutritional profiles compared to unfermented oats. The increased nutritional content of fermented oats is associated with various health benefits, including anti-inflammatory and antioxidant activities, which could potentially reduce the risk of chronic diseases. Further investigations are warranted to elucidate the nutritional benefits of fermented oats in human nutrition. This mini review provides a comprehensive overview of fermented oat products available on the market and the various production methods employed for fermenting oats. Furthermore, this review investigates how fermentation affects the chemical composition and biological functions of oats. Additionally, this manuscript presents some future perspectives on fermented oat products by discussing potential research directions and opportunities for further development. The findings presented in this review contribute to the expanding body of knowledge on fermented oats as a promising functional food, paving the way for future studies and applications in the field of nutrition and health.
Glycemic Variability in Patients with Type 2 Diabetes Mellitus (T2DM): The Role of Melatonin in a Crossover, Double-Blind, Placebo-Controlled, Randomized Study
Authors: Martorina Wagner , Tavares Almir
Published: August 2023

Background: Glycemic variability in patients with type 2 diabetes mellitus (T2DM) may be associated with chronic complications of the disease. Melatonin is a hormone that plays a crucial role in biological rhythms. Previous studies have indicated that individuals with T2DM often exhibit reduced melatonin production. In this study, our objective was to investigate whether nighttime melatonin supplementation could mitigate glycemic variability in these patients. Methods: Crossover, double-blind, placebo-controlled, randomized study. A total of 30 patients were enrolled in this study. The study included 15 participants who followed the intervention sequence of placebo (7 days)—washout (7 days)—melatonin (3 mg) (7 days), and another 15 participants who followed the sequence of melatonin (3 mg) (7 days)—washout (7 days)—placebo (7 days). During the final three days of the first and third weeks, the participants measured their pre- and postprandial capillary blood glucose levels. This study was reported according to the CONSORT 2010 statement: extension to randomized crossover trials. Results: There was a significant absolute difference in the breakfast blood glucose levels (p = 0.016) on Day 7. The use of melatonin determined a greater positive variation between pre- and postprandial glycemia than the placebo. The difference in glycemic amplitude between post-dinner Day 6 and pre-breakfast Day 7 was also significantly higher in the melatonin group (p = 0.032). Conclusions: Melatonin increased glycemic variability in individuals with type 2 diabetes mellitus (T2DM). These results can be attributed to the residual daytime effects of melatonin, prospective proximal effects, and damage to the prospective distal effects of exogenous melatonin. Therefore, caution should be exercised when administering melatonin supplementation to patients with T2DM, taking into consideration factors such as dosage, duration of use and genetic considerations.
Updates in Culture-Negative Endocarditis
Authors: McHugh Jack , Saleh Omar Abu
Published: August 2023

Blood culture-negative infective endocarditis (BCNE) is a challenging condition associated with significant morbidity and mortality. This review discusses the epidemiology, microbiology, diagnosis, and treatment of BCNE considering advancements in molecular diagnostics and increased access to cardiac surgery. BCNE can be categorized into bacterial endocarditis with sterilized blood cultures due to previous antibiotic treatment, endocarditis caused by fastidious microorganisms, and true BCNE caused by intracellular organisms that cannot be cultured using traditional techniques. Non-infectious causes such as nonbacterial thrombotic endocarditis should also be considered. Diagnostic approaches involve thorough patient history; blood and serum testing, including appropriate handling of blood cultures; serological testing; and molecular techniques such as targeted and shotgun metagenomic sequencing. Where available, evaluation of explanted cardiac tissue through histopathology and molecular techniques is crucial. The therapy for BCNE depends on the likely causative agent and the presence of prosthetic material, with surgical intervention often required.