bluuebunny/crossref_metadata_2025 huggingface dataset:
A Comparative Study to Estimate Fuel Consumption: A Simplified Physical Approach against a Data-Driven Model
Authors: La Ferlita Alessandro , Qi Yan , Di Nardo Emanuel , el Moctar Ould , Schellin Thomas E. , Ciaramella Angelo
Published: April 2023

Two methods were compared to predict a ship’s fuel consumption: the simplified naval architecture method (SNAM) and the deep neural network (DNN) method. The SNAM relied on limited operational data and employed a simplified technique to estimate a ship’s required power by determining its resistance in calm water. Here, the Holtrop–Mennen technique obtained hydrostatic information for each selected voyage, the added resistance in the encountered natural seaways, and the brake power required for each scenario. Additional characteristics, such as efficiency factors, were derived from literature surveys and from assumed working hypotheses. The DNN method comprised multiple fully connected layers with the nonlinear activation function rectified linear unit (ReLU). This machine-learning-based method was trained on more than 12,000 sample voyages, and the tested data were validated against realistic operational data. Our results demonstrated that, for some ship topologies (general cargo and containerships), the physical models predicted more accurately the realistic data than the machine learning approach despite the lack of relevant operational parameters. Nevertheless, the DNN method was generally capable of yielding reasonably accurate predictions of fuel consumption for oil tankers, bulk carriers, and RoRo ships.
Experimental and Numerical Investigation of the Added Resistance in Regular Head Waves for the DTC Hull
Authors: Chirosca Ana-Maria , Medina Antonio , Pacuraru Florin , Saettone Simone , Rusu Liliana , Pacuraru Sandita
Published: April 2023

Reducing the added resistance in waves has become a crucial aspect of today’s ship design. The added resistance in waves is traditionally considered proportional to the square of wave height. However, this assumption is believed to be only partly valid, and further investigations are required. In the present study, experimental tests and numerical simulations were carried out to determine the added resistance in regular head waves of the DTC hull (the scale factor is 135). The numerical analysis was performed with SHIPFLOW 7.01, and the experimental campaign was carried out in the ETSIN-UPM towing tank. The investigation revealed that the added resistance in waves was not proportional to the square of the wave height, and a better correlation was obtained by changing the power of the wave weight to 1.75. Furthermore, an unexpected double resonance phenomenon on the added resistance was found at a Froude number of 0.13. The study also revealed an acceptable agreement between the numerical simulations and the experiments, except for the double resonance phenomenon.
Asthma-COPD Overlap in Clinical Practice (ACO_CP 2023): Toward Precision Medicine
Authors: Alsayed Ahmad R. , Abu-Samak Mahmoud S. , Alkhatib Mohammad
Published: April 2023

Asthma and COPD have characteristic symptoms, yet patients with both are prevalent. Despite this, there is currently no globally accepted definition for the overlap between asthma and COPD, commonly referred to as asthma–COPD overlap (ACO). Generally, ACO is not considered a distinct disease or symptom from either clinical or mechanistic perspectives. However, identifying patients who present with both conditions is crucial for guiding clinical therapy. Similar to asthma and COPD, ACO patients are heterogeneous and presumably have multiple underlying disease processes. The variability of ACO patients led to the establishment of multiple definitions describing the condition’s essential clinical, physiological, and molecular characteristics. ACO comprises numerous phenotypes, which affects the optimal medication choice and can serve as a predictor of disease prognosis. Various phenotypes of ACO have been suggested based on host factors including but not limited to demographics, symptoms, spirometric findings, smoking history, and underlying airway inflammation. This review provides a comprehensive clinical guide for ACO patients to be used in clinical practice based on the available limited data. Future longitudinal studies must evaluate the stability of ACO phenotypes over time and explore their predictive powers to facilitate a more precise and effective management approach.
Coupling Fuzzy Bi-Level Chance Constraint Programming and Spatial Analysis for Urban Ecological Management
Authors: Fang Licheng , Gao Pangpang , Wang Shuguang , Ma Zhenhao
Published: April 2023

In this study, a fuzzy bi-level chance constraint programming (FBCP) model is developed for urban ecological management in Xiamen, China. FBCP has advantages in balancing trade-offs between multiple decision makers and can address fuzzy and stochastic uncertainty in ecosystem management. It also can reflect the impact of different violation risk levels and emission reduction measures on system benefit, ecosystem service value, and land resource allocation. Then, the conversion of land use and its effects at small regional extent (CLUE-S) model is employed to provide the spatial allocation of future land resources under different scenarios. Results reveal that (i) carbon fixation and climate regulation are the major contributors to the ecosystem service value, with a proportion of [15.4, 15.6]% and [18.5, 18.8]%, respectively; (ii) the main environmental problem in Xiamen is the water pollution caused by the excessive discharge of commercial and residential land, with COD and NH3-N account for [68.81, 69.33]% and [67.65, 68.20]% of the total discharge of the city, respectively; (iii) the violation risk p level is the most impact factor, and the schemes with high system benefit would face greater default risk and lower ecological quality; (iv) FBCP model considers the trade-off between economic benefit and ecological quality, while the fuzzy chance constraint programming (FCP) model achieves a high system benefit at the expense of the environment. These findings help decision makers to understand the impact of parameter uncertainty and pollutant discharge policies on system benefit, and adjust land-use patterns to weigh ecological environment protection with urban economic development.
The Driving Role of Food and Cultivated Land Resource in Balancing the Complex Urban System of Socio-Economy and Environment: A Case Study of Shanghai City in China
Authors: Ruan Fangli
Published: April 2023

Food is increasingly seen as a vehicle to address complex sustainability challenges, where the quantitative driving role in balancing the complex urban system of socio-economy and environment is still a gap. To fill this gap, taking Shanghai city as an example, this paper utilizes system dynamics to innovatively set three policy scenarios that aim at adjusting food security and cultivated land resources. The results confirm their positive role in socioeconomic and environmental improvement and coordinated development. In the high-rate grain yield growth scenario, the labor force ratio of the primary industry increases back to the size of 2012 (4.1%), the proportion of the primary industrial investment grows at twice the rate of the current trend, the grain yield per unit area increases back to the capacity of 1997 (798.154 t/km2), and simultaneously, the occupation of cultivated land resources by the secondary industry and the negative impact of environmental pollution on productivity are mitigated. In that case, the coordination level between the socio-economy and the environment can keep increasing. The results indicate that future urban planning should increase the input of labor force and assets in the primary industry, improve food productivity per unit area through technical means or person training, alleviate the occupation of cultivated land resources by the secondary industry, and mitigate the negative impact of environmental pollution on cultivated land productivity.
Molecular Investigation of Eimeria Species in Broiler Farms in the Province of Vojvodina, Serbia
Authors: Pajić Marko , Todorović Dalibor , Knežević Slobodan , Prunić Bojana , Velhner Maja , Andrić Dušica Ostojić , Stanimirovic Zoran
Published: April 2023

Coccidiosis is a significant poultry disease caused by the Eimeria species. This study aims to determine the prevalence of Eimeria spp. on broiler farms in Vojvodina, along with the identification of parasite species, and assess the implemented biosecurity measures. The study was conducted on 100 broiler chicken farms (28 small-sized; 34 medium-sized; 38 large-sized farms) from June 2018 to December 2021. One pooled sample of faeces was collected from three to six-week-old chickens from each farm, and assessment of biosecurity measures was carried out using a questionnaire. Using the PCR method, DNA of Eimeria was found in 59 samples (59%), while 41 samples (41%) were negative. Four species of Eimeria were identified, and their prevalence was the following: E. acervulina (37%), E. maxima (17%), E. mitis (25%) and E. tenella (48%). A significant difference (p < 0.05) was established in the number of oocysts in flocks from small-sized farms compared to medium-sized farms. It was found that regular implementation of disinfection, disinsection and deratisation measures, as well as all the biosecurity measures, can significantly reduce the occurrence of coccidiosis. These results will help to develop better strategies for the control and prevention of coccidiosis on farms.
Static Stiffness Properties of High Load Capacity Non-Pneumatic Tires with Different Tread Structures
Authors: Liu Weidong , Liu Shuo , Li Xiujuan , Zhang Qiushi , Wang Chen , Li Keqiang
Published: April 2023

A high load capacity non-pneumatic tire (HC tire) was designed and manufactured to solve the problems of air leakage, puncture, blowout, shoulder void, and delamination, which occur in traditional high load capacity tires, as well as significantly increase the unit load of tires. Experiments and numerical simulations were conducted to investigate the static stiffness properties of the HC tire. Additionally, the manufacturing process of the tire was highlighted. The tire mainly comprised polyurethane and silicon manganese steel, and a ‘π’-shaped support substructure was adopted. The tread structure was made up of a built-in spiral steel ring and a non-steel ring. The uniaxial tensile mechanical properties of the used metal and elastomer materials were tested, and the linear elastic constitutive model and Marlow constitutive model, respectively, were used to describe their mechanical characteristics. The stiffness properties of the HC tire, including torsional, longitudinal, vertical, and lateral stiffnesses, were evaluated using a tire comprehensive stiffness tester. Nonlinear finite element models of the HC tire were established, and their accuracies were verified through vertical stiffness tests. The stiffness properties of the HC tire in other directions were simulated as well. An in-depth comparative analysis of the simulation and experimental data was performed. The results demonstrated that the unit load of the unreinforced HC tire was 2.972 times and 1.615 times higher than that of the solid tire and pneumatic tire, respectively. The spiral steel ring embedded in the tread increased the vertical and longitudinal stiffness but reduced the torsional stiffness of the HC tire, thus reversing the variation trend of the lateral stiffness at the 0° and 5° test points. The findings can serve as a reference for theoretical research on, and the structural optimization of, non-pneumatic tires with a high load capacity.
NSGA-II/SDR-OLS: A Novel Large-Scale Many-Objective Optimization Method Using Opposition-Based Learning and Local Search
Authors: Zhang Yingxin , Wang Gaige , Wang Hongmei
Published: April 2023

Recently, many-objective optimization problems (MaOPs) have become a hot issue of interest in academia and industry, and many more many-objective evolutionary algorithms (MaOEAs) have been proposed. NSGA-II/SDR (NSGA-II with a strengthened dominance relation) is an improved NSGA-II, created by replacing the traditional Pareto dominance relation with a new dominance relation, termed SDR, which is better than the original algorithm in solving small-scale MaOPs with few decision variables, but performs poorly in large-scale MaOPs. To address these problems, we added the following improvements to the NSGA-II/SDR to obtain NSGA-II/SDR-OLS, which enables it to better achieve a balance between population convergence and diversity when solving large-scale MaOPs: (1) The opposition-based learning (OBL) strategy is introduced in the initial population initialization stage, and the final initial population is formed by the initial population and the opposition-based population, which optimizes the quality and convergence of the population; (2) the local search (LS) strategy is introduced to expand the diversity of populations by finding neighborhood solutions, in order to avoid solutions falling into local optima too early. NSGA-II/SDR-OLS is compared with the original algorithm on nine benchmark problems to verify the effectiveness of its improvement. Then, we compare our algorithm with six existing algorithms, which are promising region-based multi-objective evolutionary algorithms (PREA), a scalable small subpopulation-based covariance matrix adaptation evolution strategy (S3-CMA-ES), a decomposition-based multi-objective evolutionary algorithm guided by growing neural gas (DEA-GNG), a reference vector-guided evolutionary algorithm (RVEA), NSGA-II with conflict-based partitioning strategy (NSGA-II-conflict), and a genetic algorithm using reference-point-based non-dominated sorting (NSGA-III).The proposed algorithm has achieved the best results in the vast majority of test cases, indicating that our algorithm has strong competitiveness.
Identification and Functional Analysis of Two Novel Genes—Geranylgeranyl Pyrophosphate Synthase Gene (AlGGPPS) and Isopentenyl Pyrophosphate Isomerase Gene (AlIDI)—from Aurantiochytrium limacinum Significantly Enhance De Novo β-Carotene Biosynthesis in Escherichia coli
Authors: Shi Shitao , Chang Yi , Yu Jinhui , Chen Hui , Wang Qiang , Bi Yuping
Published: April 2023

Precursor regulation has been an effective strategy to improve carotenoid production and the availability of novel precursor synthases facilitates engineering improvements. In this work, the putative geranylgeranyl pyrophosphate synthase encoding gene (AlGGPPS) and isopentenyl pyrophosphate isomerase encoding gene (AlIDI) from Aurantiochytrium limacinum MYA-1381 were isolated. We applied the excavated AlGGPPS and AlIDI to the de novo β-carotene biosynthetic pathway in Escherichia coli for functional identification and engineering application. Results showed that the two novel genes both functioned in the synthesis of β-carotene. Furthermore, AlGGPPS and AlIDI performed better than the original or endogenous one, with 39.7% and 80.9% increases in β-carotene production, respectively. Due to the coordinated expression of the 2 functional genes, β-carotene content of the modified carotenoid-producing E. coli accumulated a 2.99-fold yield of the initial EBIY strain in 12 h, reaching 10.99 mg/L in flask culture. This study helped to broaden current understanding of the carotenoid biosynthetic pathway in Aurantiochytrium and provided novel functional elements for carotenoid engineering improvements.
Detection of Prosthetic Loosening in Hip and Knee Arthroplasty Using Machine Learning: A Systematic Review and Meta-Analysis
Authors: Kim Man-Soo , Kim Jae-Jung , Kang Ki-Ho , Lee Jeong-Han , In Yong
Published: April 2023

Background: prosthetic loosening after hip and knee arthroplasty is one of the most common causes of joint arthroplasty failure and revision surgery. Diagnosis of prosthetic loosening is a difficult problem and, in many cases, loosening is not clearly diagnosed until accurately confirmed during surgery. The purpose of this study is to conduct a systematic review and meta-analysis to demonstrate the analysis and performance of machine learning in diagnosing prosthetic loosening after total hip arthroplasty (THA) and total knee arthroplasty (TKA). Materials and Methods: three comprehensive databases, including MEDLINE, EMBASE, and the Cochrane Library, were searched for studies that evaluated the detection accuracy of loosening around arthroplasty implants using machine learning. Data extraction, risk of bias assessment, and meta-analysis were performed. Results: five studies were included in the meta-analysis. All studies were retrospective studies. In total, data from 2013 patients with 3236 images were assessed; these data involved 2442 cases (75.5%) with THAs and 794 cases (24.5%) with TKAs. The most common and best-performing machine learning algorithm was DenseNet. In one study, a novel stacking approach using a random forest showed similar performance to DenseNet. The pooled sensitivity across studies was 0.92 (95% CI 0.84–0.97), the pooled specificity was 0.95 (95% CI 0.93–0.96), and the pooled diagnostic odds ratio was 194.09 (95% CI 61.60–611.57). The I2 statistics for sensitivity and specificity were 96% and 62%, respectively, showing that there was significant heterogeneity. The summary receiver operating characteristics curve indicated the sensitivity and specificity, as did the prediction regions, with an AUC of 0.9853. Conclusions: the performance of machine learning using plain radiography showed promising results with good accuracy, sensitivity, and specificity in the detection of loosening around THAs and TKAs. Machine learning can be incorporated into prosthetic loosening screening programs.
Genomic Insights into Bacterial Resistance to Proline-Rich Antimicrobial Peptide Bac7
Authors: Panteleev Pavel V. , Safronova Victoria N. , Kruglikov Roman N. , Bolosov Ilia A. , Ovchinnikova Tatiana V.
Published: April 2023

Proline-rich antimicrobial peptides (PrAMPs) having a potent antimicrobial activity and a modest toxicity toward mammalian cells attract much attention as new templates for the development of antibiotic drugs. However, a comprehensive understanding of mechanisms of bacterial resistance development to PrAMPs is necessary before their clinical application. In this study, development of the resistance to the proline-rich bovine cathelicidin Bac71-22 derivative was characterized in the multidrug-resistant Escherichia coli clinical isolate causing the urinary tract infection. Three Bac71-22-resistant strains with ≥16-fold increase in minimal inhibitory concentrations (MICs) were selected by serially passaging after four-week experimental evolution. It was shown that in salt-containing medium, the resistance was mediated by inactivation of the SbmA transporter. The absence of salt in the selection media affected both dynamics and main molecular targets under selective pressure: a point mutation leading to the amino acid substitution N159H in the WaaP kinase responsible for heptose I phosphorylation in the LPS structure was also found. This mutation led to a phenotype with a decreased susceptibility to both the Bac71-22 and polymyxin B. Screening of antimicrobial activities with the use of a wide panel of known AMPs, including the human cathelicidin LL-37 and conventional antibiotics, against selected strains indicated no significant cross-resistance effects.
A Practical Guide to Preparation and Applications of Giant Unilamellar Vesicles Formed via Centrifugation of Water-in-Oil Emulsion Droplets
Authors: Zhang Yiting , Obuchi Haruto , Toyota Taro
Published: April 2023

Giant vesicles (GVs), which are closed lipid bilayer membranes with a diameter of more than 1 μm, have attracted attention not only as model cell membranes but also for the construction of artificial cells. For encapsulating water-soluble materials and/or water-dispersible particles or functionalizing membrane proteins and/or other synthesized amphiphiles, giant unilamellar vesicles (GUVs) have been applied in various fields, such as supramolecular chemistry, soft matter physics, life sciences, and bioengineering. In this review, we focus on a preparation technique for GUVs that encapsulate water-soluble materials and/or water-dispersible particles. It is based on the centrifugation of a water-in-oil emulsion layered on water and does not require special equipment other than a centrifuge, which makes it the first choice for laboratory use. Furthermore, we review recent studies on GUV-based artificial cells prepared using this technique and discuss their future applications.
Multifunctional Open-Cell Copper Foam with Sphere Pores by a Modified Sintering–Dissolution Process
Authors: Li Changxing , Wang Yao , Liu Zhipeng , Zheng Peiyuan , Zhang Qi , Han Bin
Published: April 2023

In this study, open-cell copper foam with completely interconnected sphere pores was prepared by a modified sintering–dissolution process using a preformed calcium chloride template skeleton as space holder. Compared with the traditional foaming process method, the open-cell copper foam prepared by this method has fewer impurities and better surface morphology. In addition, the pore distribution can be controlled by adjusting the distribution of calcium chloride particles in the skeleton. The compression performance, airflow resistance, and filtration performance of the prepared open-cell copper foam were studied. The results show that with the increase in porosity, the bearing capacity of open-cell copper foam decreases, but the width of the stress platform increases. The prepared open-cell copper foam exhibits excellent energy absorption efficiency, reaching nearly 90% at a porosity of 85%. When the porosity is 85%, the static airflow resistance of the structure is as high as 9 KPa·s·m−2. Moreover, the structure has a filtration efficiency of more than 90% as the filtration thickness exceeds 20 mm, which demonstrates the excellent filtration ability. Such open-cell copper foam shows multi-functional potential as an impact damper, sound absorber, and impurity filter.
Pathogens and Passengers: Roles for Crustacean Zooplankton Viruses in the Global Ocean
Authors: Roberts Alastair J. , Suttle Curtis A.
Published: April 2023

Viruses infect all living organisms, but the viruses of most marine animals are largely unknown. Crustacean zooplankton are a functional lynchpin in marine food webs, but very few have been interrogated for their associated viruses despite the profound potential effects of viral infection. Nonetheless, it is clear that the diversity of viruses in crustacean zooplankton is enormous, including members of all realms of RNA viruses, as well as single- and double-stranded DNA viruses, in many cases representing deep branches of viral evolution. As there is clear evidence that many of these viruses infect and replicate in zooplankton species, we posit that viral infection is likely responsible for a significant portion of unexplained non-consumptive mortality in this group. In turn, this infection affects food webs and alters biogeochemical cycling. In addition to the direct impacts of infection, zooplankton can vector economically devastating viruses of finfish and other crustaceans. The dissemination of these viruses is facilitated by the movement of zooplankton vertically between epi- and mesopelagic communities through seasonal and diel vertical migration (DVM) and across long distances in ship ballast water. The large potential impact of viruses on crustacean zooplankton emphasises the need to clearly establish the relationships between specific viruses and the zooplankton they infect and investigate disease and mortality for these host–virus pairs. Such data will enable investigations into a link between viral infection and seasonal dynamics of host populations. We are only beginning to uncover the diversity and function of viruses associated with crustacean zooplankton.
Dendritic Cells and Cryptosporidium: From Recognition to Restriction
Authors: Saraav Iti , Sibley L. David
Published: April 2023

Host immune responses are required for the efficient control of cryptosporidiosis. Immunity against Cryptosporidium infection has been best studied in mice, where it is mediated by both innate and adaptive immune responses. Dendritic cells are the key link between innate and adaptive immunity and participate in the defense against Cryptosporidium infection. While the effector mechanism varies, both humans and mice rely on dendritic cells for sensing parasites and restricting infection. Recently, the use of mouse-adapted strains C. parvum and mouse-specific strain C. tyzzeri have provided tractable systems to study the role of dendritic cells in mice against this parasite. In this review, we provide an overview of recent advances in innate immunity acting during infection with Cryptosporidium with a major focus on the role of dendritic cells in the intestinal mucosa. Further work is required to understand the role of dendritic cells in the activation of T cells and to explore associated molecular mechanisms. The identification of Cryptosporidium antigen involved in the activation of Toll-like receptor signaling in dendritic cells during infection is also a matter of future study. The in-depth knowledge of immune responses in cryptosporidiosis will help develop targeted prophylactic and therapeutic interventions.
Deformation Mechanisms of Magnesium Silicate Hydrate Cement with a Shrinkage-Reducing Admixture under Different Curing Conditions
Authors: Zhang Tingting , Fu Hao , Han Junnan
Published: April 2023

Magnesium silicate hydrate (M-S-H) cement, a type of green building material, has poor volume stability (i.e., large shrinkage deformation), which limits its application. As a new type of admixture, the behavior of a shrinkage-reducing admixture (SRA) in M-S-H cement has not been studied. Therefore, in this research, the effect of SRA on the shrinkage properties of the M-S-H cement system was evaluated. The mechanism of SRA was investigated by surface tension measurement, hydration heat testing, thermogravimetric analysis, and pore structure analysis. Experimental results indicate that SRA can reduce the shrinkage of the M-S-H mortar, and the optimal effect is exerted when the dosage is 3.0%, drying shrinkage decreases by 22.6%, and autogenous shrinkage decreases by 60% on day 28. However, it may also adversely affect strength development. The presence of SRA in M-S-H cement can reduce pore solution surface tension, delay hydration, and maintain relative humidity within the slurry, which can be maintained at 82.0% on day 28. It can also increase pore size and porosity. The inhibitory effect of SRA on the shrinkage of M-S-H mortar is valuable for its future practical applications.
Preparation and Properties of Phosphoric Acid-Based Porous Geopolymer with High Magnesium Nickel Slag and Fly Ash
Authors: Yang Xingchun , Wu Yuan , Sun Zhigao , Li Yufeng , Jia Dongsheng , Zhang Dongliang , Xiong Dehua , Wang Mitang
Published: April 2023

Phosphoric acid-based porous geopolymers were prepared by two different foaming agents (H2O2 and Al powder) with phosphoric acid as the activator. High-magnesium nickel slag (HMNS) and fly ash (FA) were the precursor combination. The effects of foaming agent types and contents on the properties of HMNS-FA-phosphate-based porous geopolymers were investigated in terms of dry density, pore structure, compressive strength, thermal conductivity, and water absorption. The phase was analyzed by x-ray diffraction (XRD) and Fourier transform infrared spectroscopy (FT-IR). It was found that both foaming agents could successfully prepare porous geopolymers, and the compressive strength and dry density of porous geopolymers gradually decreased and the low-thermal conductivity and water absorption gradually increased with the increase in foaming agent content. The foaming agents formed porous structures inside porous geopolymers but did not affect the phases of geopolymerization reactions. This study demonstrates that both foaming agents can be used to prepare HMNS-FA-phosphate-based porous geopolymers for the application of phosphate-activated geopolymers in the direction of refractory materials.
Comparison of Quantitative X-ray Diffraction Mineral Analysis Methods
Authors: Xiao Jingyun , Song Yougui , Li Yue
Published: April 2023

X-ray diffraction (XRD) analysis, as one of the most powerful methods, has been widely used to identify and quantify minerals in earth science. How to improve the precision of mineral quantitative analysis is still a hot topic. To date, several quantitative methods have been proposed for different purposes and accompanied by diverse software. In this study, three quantitative mineral analysis methods, including the reference intensity ratio (RIR), Rietveld, and full pattern summation (FPS) methods, are compared and evaluated to systematically investigate their accuracy and applicability. The results show that the analytical accuracy of these methods is basically consistent for mixtures free from clay minerals. However, there are significant differences in accuracy for clay-mineral-containing samples. In comparison, it seems that the FPS method has wide applicability, which is more appropriate for sediments. The Rietveld method has been shown to be capable of quantifying complicated non-clay samples with a high analytical accuracy; nevertheless, most conventional Rietveld software fails to accurately quantify phases with a disordered or unknown structure. The RIR method represents a handy approach but with lower analytical accuracy. Overall, the present results are expected to provide a potentially important reference for the quantitative analysis of minerals in sediments.
Theoretical Study of Phase Behaviors of Symmetric Linear B1A1B2A2B3 Pentablock Copolymer
Authors: Zhao Bin , Dong Qingshu , Yang Wei , Xu Yuci
Published: April 2023

The nanostructures that are self-assembled from block copolymer systems have attracted interest. Generally, it is believed that the dominating stable spherical phase is body-centered cubic (BCC) in linear AB-type block copolymer systems. The question of how to obtain spherical phases with other arrangements, such as the face-centered cubic (FCC) phase, has become a very interesting scientific problem. In this work, the phase behaviors of a symmetric linear B1A1B2A2B3 (fA1 = fA2, fB1 = fB3) pentablock copolymer are studied using the self-consistent field theory (SCFT), from which the influence of the relative length of the bridging B2-block on the formation of ordered nanostructures is revealed. By calculating the free energy of the candidate ordered phases, we determine that the stability regime of the BCC phase can be replaced by the FCC phase completely by tuning the length ratio of the middle bridging B2-block, demonstrating the key role of B2-block in stabilizing the spherical packing phase. More interestingly, the unusual phase transitions between the BCC and FCC spherical phases, i.e., BCC → FCC → BCC → FCC → BCC, are observed as the length of the bridging B2-block increases. Even though the topology of the phase diagrams is less affected, the phase windows of the several ordered nanostructures are dramatically changed. Specifically, the changing of the bridging B2-block can significantly adjust the asymmetrical phase regime of the Fddd network phase.
Gadolinium-Cyclic 1,4,7,10-Tetraazacyclododecane-1,4,7,10-Tetraacetic Acid-Click-Sulfonyl Fluoride for Probing Serine Protease Activity in Magnetic Resonance Imaging
Authors: Huynh Phuong Tu , Vu Huy Duc , Ryu Junghwa , Kim Hee Su , Jung Hoesu , Youn Sung Won
Published: April 2023

Serine protease is linked to a wide range of diseases, prompting the development of robust, selective, and sensitive protease assays and sensing methods. However, the clinical needs for serine protease activity imaging have not yet been met, and the efficient in vivo detection and imaging of serine protease remain challenging. Here, we report the development of the gadolinium-cyclic 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid-click-Sulfonyl Fluoride (Gd-DOTA-click-SF) MRI contrast agent targeting serine protease. The HR-FAB mass spectrum confirmed the successful formation of our designed chelate. The molar longitudinal relaxivity (r1) of the Gd-DOTA-click-SF probe (r1 = 6.82 mM−1 s−1) was significantly higher than that of Dotarem (r1 = 4.63 mM−1 s−1), in the range of 0.01–0.64 mM at 9.4 T. The in vitro cellular study and the transmetallation kinetics study showed that the safety and stability of this probe are comparable to those of conventional Dotarem. Ex vivo abdominal aortic aneurysm (AAA) MRI revealed that this probe has a contrast-agent-to-noise ratio (CNR) that is approximately 51 ± 23 times greater than that of Dotarem. This study of superior visualization of AAA suggests that it has the potential to detect elastase in vivo and supports the feasibility of probing serine protease activity in T1-weighted MRI.
Thymosin α1 and Its Role in Viral Infectious Diseases: The Mechanism and Clinical Application
Authors: Tao Nana , Xu Xie , Ying Yuyuan , Hu Shiyu , Sun Qingru , Lv Guiyuan , Gao Jianli
Published: April 2023

Thymosin α1 (Tα1) is an immunostimulatory peptide that is commonly used as an immune enhancer in viral infectious diseases such as hepatitis B, hepatitis C, and acquired immune deficiency syndrome (AIDS). Tα1 can influence the functions of immune cells, such as T cells, B cells, macrophages, and natural killer cells, by interacting with various Toll-like receptors (TLRs). Generally, Tα1 can bind to TLR3/4/9 and activate downstream IRF3 and NF-κB signal pathways, thus promoting the proliferation and activation of target immune cells. Moreover, TLR2 and TLR7 are also associated with Tα1. TLR2/NF-κB, TLR2/p38MAPK, or TLR7/MyD88 signaling pathways are activated by Tα1 to promote the production of various cytokines, thereby enhancing the innate and adaptive immune responses. At present, there are many reports on the clinical application and pharmacological research of Tα1, but there is no systematic review to analyze its exact clinical efficacy in these viral infectious diseases via its modulation of immune function. This review offers an overview and discussion of the characteristics of Tα1, its immunomodulatory properties, the molecular mechanisms underlying its therapeutic effects, and its clinical applications in antiviral therapy.
Submicron Nonporous Silica Particles for Enhanced Separation Performance in pCEC
Authors: Liu Qing , Yan Chao , Wang Yan
Published: April 2023

Applications of submicron-scale particles are of rising interest in separation science due to their favorable surface-to-volume ratio and their fabrication of highly ordered structures. The uniformly dense packing beds in columns assembled from nanoparticles combined with an electroosmotic flow-driven system has great potential in a highly efficient separation system. Here, we packed capillary columns using a gravity method with synthesized nanoscale C18-SiO2 particles having diameters of 300–900 nm. The separation of small molecules and proteins was evaluated in the packed columns on a pressurized capillary electrochromatography platform. The run-to-run reproducibility regarding retention time and peak area for the PAHs using a column packed with 300 nm C18-SiO2 particles were less than 1.61% and 3.17%, respectively. Our study exhibited a systematic separation analysis of small molecules and proteins based on the columns packed with submicron particles combined with the pressurized capillary electrochromatography (pCEC) platform. This study may provide a promising analytical approach with extraordinary column efficiency, resolution, and speed for the separation of complex samples.
Bioactive Compounds and Antioxidant Activity in the Fruit of Rosehip (Rosa canina L. and Rosa rubiginosa L.)
Authors: Peña Fabiola , Valencia Sebastián , Tereucán Gonzalo , Nahuelcura Javiera , Jiménez-Aspee Felipe , Cornejo Pablo , Ruiz Antonieta
Published: April 2023

Rosehips (Rosa spp., Rosaceae) are wild rose bushes with more than 100 species. Its fruits vary in colour and size, depending on the species, and are recognised for their nutritional characteristics. Ten samples of Rosa canina L. and Rosa rubiginosa L. fruits were collected at different geographical points from Southern Chile. Nutrients such as crude protein and minerals and functional properties such as phenolic compounds, ascorbic acid, and also antioxidant activities were evaluated by HPLC-DAD-ESI-MS/MS. The results revealed a high content of bioactive compounds, primarily ascorbic acid (6.0 to 8.2 mg g−1 fresh weight (FW)), flavonols (427.9 ± 0.4 μg g−1 FW) and antioxidant activity. We established a relationship between the antioxidant activity using Trolox equivalent antioxidant capacity (TEAC), cupric reducing antioxidant capacity (CUPRAC) and 2,2-diphenyl radical (DPPH) methods and the concentration of uncoloured compounds, such as flavonols and catechin. This antioxidant activity was primarily associated with the samples from Gorbea, Lonquimay, Loncoche, and Villarrica localities, and all of them were of the species Rosa rubiginosa L. The results here obtained represent novel information of rosehip fruits. In this sense, the reported information about compounds and antioxidant activities in rosehip fruits allowed us to continue new lines of research in relation to the potential formulation of new functional foods and also in the treatment and/or prevention of some diseases.
Unraveling Bonding Mechanisms and Electronic Structure of Pyridine Oximes on Fe(110) Surface: Deeper Insights from DFT, Molecular Dynamics and SCC-DFT Tight Binding Simulations
Authors: Lgaz Hassane , Lee Han-seung , Kaya Savaş , Salghi Rachid , Ibrahim Sobhy M. , Chafiq Maryam , Bazzi Lahcen , Ko Young Gun
Published: April 2023

The development of corrosion inhibitors with outstanding performance is a never-ending and complex process engaged in by researchers, engineers and practitioners. The computational assessment of organic corrosion inhibitors’ performance is a crucial step towards the design of new task-specific materials. Herein, the electronic features, adsorption characteristics and bonding mechanisms of two pyridine oximes, namely 2-pyridylaldoxime (2POH) and 3-pyridylaldoxime (3POH), with the iron surface were investigated using molecular dynamics (MD), and self-consistent-charge density-functional tight-binding (SCC-DFTB) simulations. SCC-DFTB simulations revealed that the 3POH molecule can form covalent bonds with iron atoms in its neutral and protonated states, while the 2POH molecule can only bond with iron through its protonated form, resulting in interaction energies of −2.534, −2.007, −1.897, and −0.007 eV for 3POH, 3POH+, 2POH+, and 2POH, respectively. Projected density of states (PDOSs) analysis of pyridines–Fe(110) interactions indicated that pyridine molecules were chemically adsorbed on the iron surface. Quantum chemical calculations (QCCs) revealed that the energy gap and Hard and Soft Acids and Bases (HSAB) principles were efficient in predicting the bonding trend of the molecules investigated with an iron surface. 3POH had the lowest energy gap of 1.706 eV, followed by 3POH+ (2.806 eV), 2POH+ (3.121 eV), and 2POH (3.431 eV). In the presence of a simulated solution, MD simulation showed that the neutral and protonated forms of molecules exhibited a parallel adsorption mode on an iron surface. The excellent adsorption properties and corrosion inhibition performance of 3POH may be attributed to its low stability compared to 2POH molecules.
In Silico Analysis of Anti-Inflammatory and Antioxidant Properties of Bioactive Compounds from Crescentia cujete L.
Authors: Gonzales Alecsanndra L. , Huang Steven Kuan-Hua , Sevilla Ureah Thea A. , Hsieh Cheng-Yang , Tsai Po-Wei
Published: April 2023

Crescentia cujete is widely known as a medical plant with broad indigenous ethnomedicinal uses, including anti-inflammatory, and antioxidant. Despite being used for remedies and ethnomedicinal purposes, the benefits obtained from C. cujete still need to be fully utilized. The underwhelming studies on its pharmacological potential, bioactive compounds, and mechanism of action keep the pharmacological and new drug discovery progress of this plant slow. This study focuses on the incorporation of in silico analyses such as ADME prediction and molecular docking simulations on the bioactive compounds identified in the plant to assess their potential for antioxidant and anti-inflammatory applications. A comparison of the ADME properties and molecular docking scores showed that naringenin, pinocembrin, and eriodictyol had the most potential to act as inhibitors of the target proteins involved in inflammation and oxidation pathways against the positive controls.
Orange Pomace and Peel Extraction Processes towards Sustainable Utilization: A Short Review
Authors: Li Qingxiao , Putra Nicky Rahmana , Rizkiyah Dwila Nur , Abdul Aziz Ahmad Hazim , Irianto Irianto , Qomariyah Lailatul
Published: April 2023

More than 58 million metric tonnes of oranges were produced in 2021, and the peels, which account for around one-fifth of the fruit weight, are often discarded as waste in the orange juice industry. Orange pomace and peels as wastes are used as a sustainable raw material to make valuable products for nutraceuticals. The orange peels and pomace contain pectin, phenolics, and limonene, which have been linked to various health benefits. Various green extraction methods, including supercritical carbon dioxide (ScCO2) extraction, subcritical water extraction (SWE), ultrasound-assisted extraction (UAE), and microwave-assisted extraction (MAE), are applied to valorize the orange peels and pomace. Therefore, this short review will give insight into the valorization of orange peels/pomace extraction using different extraction methods for health and wellness. This review extracts information from articles written in English and published from 2004 to 2022. The review also discusses orange production, bioactive compounds in orange peels/pomaces, green extractions, and potential uses in the food industry. Based on this review, the valorization of orange peels and pomaces can be carried out using green extraction methods with high quantities and qualities of extracts. Therefore, the extract can be used for health and wellness products.
Potential Hypoglycemic and Antilipidemic Activity of Polyphenols from Passiflora ligularis (Granadilla)
Authors: Angel-Isaza Jaime , Carmona-Hernandez Juan Carlos , González-Correa Clara Helena , Narváez-Solarte William Vicente
Published: April 2023

The consumption of fruits or by-products from plants of the Passifloraceae family has been associated with multiple health and nutritional benefits, due to their phenolic compound content. Likewise, the effects of polyphenols from Camellia sinensis (green tea) have been explored and are considered a reference for different biological actions of these bioactive substances. This study compared the hypoglycemic and antilipemic activity of polyphenol-rich extracts of Passiflora ligularis Juss (passion fruit) and Camellia sinensis (green tea) given to a group of Wistar rats induced to be overweight. The individuals were subjected to three doses of supplementation of both sources of polyphenols in the drinking water. An additional group without polyphenol supplementation served as a control group. Water consumption, weight gain, glycemia, cholesterol, serum triglycerides and percentage of fecal ethereal extracts were analyzed. Although Passiflora ligularis Juss had five times less polyphenol content than Camellia sinensis, rats fed doses of 2.5 and 3.0 g/L Passiflora ligularis Juss showed reduced glycemia by 16%, suggesting an antiglycemic activity similar to that of Camellia sinensis. On the other hand, higher doses of polyphenols from Passiflora ligularis Juss and Camellia sinensis significantly reduced triglyceride levels (p = 0.05) by more than 17% compared to the unsupplemented control group. The polyphenol-rich extracts produced effective inhibitory activity of lipemic metabolites with a reduction in the percentage of fecal lipids (p < 0.05), with no side effects on liver tissue. The 3.0 g/L dose produced the best result on signs of metabolic syndrome associated with excess weight. Polyphenols extracted from fresh Colombian passion fruit showed the potential to decrease metabolic syndrome risk factors in a murine model.
A Comparison of Shell Theories for Vibration Analysis of Single-Walled Carbon Nanotubes Based on an Anisotropic Elastic Shell Model
Authors: Strozzi Matteo , Elishakoff Isaac E. , Bochicchio Michele , Cocconcelli Marco , Rubini Riccardo , Radi Enrico
Published: April 2023

In the present paper, a comparison is conducted between three classical shell theories as applied to the linear vibrations of single-walled carbon nanotubes (SWCNTs); specifically, the evaluation of the natural frequencies is conducted via Donnell, Sanders, and Flügge shell theories. The actual discrete SWCNT is modelled by means of a continuous homogeneous cylindrical shell considering equivalent thickness and surface density. In order to take into account the intrinsic chirality of carbon nanotubes (CNTs), a molecular based anisotropic elastic shell model is considered. Simply supported boundary conditions are imposed and a complex method is applied to solve the equations of motion and to obtain the natural frequencies. Comparisons with the results of molecular dynamics simulations available in literature are performed to check the accuracy of the three different shell theories, where the Flügge shell theory is found to be the most accurate. Then, a parametric analysis evaluating the effect of diameter, aspect ratio, and number of waves along the longitudinal and circumferential directions on the natural frequencies of SWCNTs is performed in the framework of the three different shell theories. Assuming the results of the Flügge shell theory as reference, it is obtained that the Donnell shell theory is not accurate for relatively low longitudinal and circumferential wavenumbers, for relatively low diameters, and for relatively high aspect ratios. On the other hand, it is found that the Sanders shell theory is very accurate for all the considered geometries and wavenumbers, and therefore, it can be correctly adopted instead of the more complex Flügge shell theory for the vibration modelling of SWCNTs.
Comparison of Thermal and Laser-Reduced Graphene Oxide Production for Energy Storage Applications
Authors: Gómez-Mancebo M. Belén , Fernández-Martínez Rodolfo , Ruiz-Perona Andrea , Rubio Verónica , Bastante Pablo , García-Pérez Fernando , Borlaf Fernando , Sánchez Miguel , Hamada Assia , Velasco Andrés , Ryu Yu Kyoung , Calle Fernando , Bonales Laura J. , Quejido Alberto J. , Martínez Javier , Rucandio Isabel
Published: April 2023

A way to obtain graphene-based materials on a large-scale level is by means of chemical methods for the oxidation of graphite to obtain graphene oxide (GO), in combination with thermal, laser, chemical and electrochemical reduction methods to produce reduced graphene oxide (rGO). Among these methods, thermal and laser-based reduction processes are attractive, due to their fast and low-cost characteristics. In this study, first a modified Hummer’s method was applied to obtain graphite oxide (GrO)/graphene oxide. Subsequently, an electrical furnace, a fusion instrument, a tubular reactor, a heating plate, and a microwave oven were used for the thermal reduction, and UV and CO2 lasers were used for the photothermal and/or photochemical reduction. The chemical and structural characterizations of the fabricated rGO samples were performed by Brunauer–Emmett–Teller (BET), X-ray diffraction (XRD), scanning electron microscope (SEM) and Raman spectroscopy measurements. The analysis and comparison of the results revealed that the strongest feature of the thermal reduction methods is the production of high specific surface area, fundamental for volumetric energy applications such as hydrogen storage, whereas in the case of the laser reduction methods, a highly localized reduction is achieved, ideal for microsupercapacitors in flexible electronics.