bluuebunny/crossref_metadata_2025_split huggingface dataset:
Effect of nanographene oxide and ionizing radiation on mechanical, physical, and thermal properties of composites based on high‐density polyethylene and waste bagasse fibers
Authors: Awad Eman H. , Abdel‐Hakim A. , Atta M. M. , El‐Nemr Khaled F. 
Published: September 2023

AbstractThe impact of graphene oxide (GO) nanoparticle content and exposure to electron beam (EB) on the tensile, dynamic mechanical, water uptake, and thermal properties of high‐density polyethylene/bagasse fibers composite was investigated. The GO was added at different loading levels: 0.25, 0.5, 0.75, and 1 parts per hundred parts of plastic (php), while 2 doses of EB were used (100 and 200 kGy). The influence of adding 10 php of carbon black (CB) to the HDPE/BF was also investigated. The addition of GO and irradiation up to 100 kGy, along with the inclusion of 10 php of CB, led to improvements in tensile strength, elastic modulus, storage modulus, and hardness. The composite containing 1 php of GO and exposed to 100 kGy, demonstrated the highest tensile strength value, with a 47.3% improvement compared with the unirradiated one. This composite also, exhibited the lowest values of water absorption percent (3.7%) and diffusion coefficient (0.007 mm2/h) compared with the unirradiated HDPE/BF composite. These results suggest that the resulting composite has potential for use in advanced industrial applications due to its improved physicomechanical properties.Highlights
Composites based on high‐density polyethylene (HDPE) and bagasse fibers (BF) were fabricated
The incorporation of graphene oxide (GO) improved the mechanical properties.
GO and electron beam (EB) irradiation enhanced the water resistance of HDPE/BF composite.
Both GO and EB increased the thermal stability of HDPE/BF composite.
Photo‐stabilization mechanisms of High‐Density Polyethylene (HDPE) by a commercial few‐layer graphene
Authors: Karimi Samira , Helal Emna , Gutierrez Giovanna , Moghimian Nima , David Eric , Samara Mazen , Demarquette Nicole 
Published: September 2023

AbstractThis work studied few‐layer graphene (FLG) dominant action mechanisms as a photo‐stabilizer. High‐density polyethylene (HDPE) containing 0–0.5 wt% FLG were exposed to UVA radiation in a QUV chamber, according to ASTM G154 for different exposure times, ranging from 0 to 672 h. The chemical, rheological, and mechanical properties were tracked using attenuated total reflection‐Fourier transform infrared (ATR‐FTIR), rheological measurements, and tensile tests. The experimental results showed that the addition of only 0.25 wt% FLG fully stabilized 1‐ to 3‐mm thick HDPE for an exposure time of 672 h. Electron paramagnetic resonance (EPR) test was performed on the UV‐exposed mixture of hydrogen peroxide (H2O2) and the FLG aqueous suspensions (0, 0.2, 1, and 5 mg/mL), to study the FLG performance and mechanisms as a photo‐stabilizer. The results showed that FLG effectively decreased the characteristic EPR signal intensity due to both UV absorption/reflection and free radical scavenging. Fifty‐seven percent of the reduction was found to be due to UV absorption/reflection and 43% due to free radical scavenging. It is demonstrated that UV absorption/reflection and free radical scavenging are the dominant ones among the three FLG photo‐stabilizing mechanisms (UV absorption/reflection, free radical scavenging, and physical barrier to oxygen).Highlights
FLG showed potential as a photo‐stabilizer for HDPE.
Addition of 0.25 wt% FLG fully stabilized HDPE for 672 h of UVA exposure.
FLG demonstrated UV absorption/reflection and free radical scavenging effects.
Hormonal and proteomic analyses of southern blight disease caused by Athelia rolfsii and root chitosan priming on Cannabis sativa in an in vitro hydroponic system
Authors: Suwanchaikasem Pipob , Nie Shuai , Selby‐Pham Jamie , Walker Robert , Boughton Berin A. , Idnurm Alexander 
Published: September 2023

AbstractSouthern blight disease, caused by the fungal pathogen Athelia rolfsii, suppresses plant growth and reduces product yield in Cannabis sativa agriculture. Mechanisms of pathology of this soil‐borne disease remain poorly understood, with disease management strategies reliant upon broad‐spectrum antifungal use. Exposure to chitosan, a natural elicitor, has been proposed as an alternative method to control diverse fungal diseases in an eco‐friendly manner. In this study, C. sativa plants were grown in the Root‐TRAPR system, a transparent hydroponic growth device, where plant roots were primed with .2% colloidal chitosan prior to A. rolfsii inoculation. Both chitosan‐primed and unprimed inoculated plants displayed classical symptoms of wilting and yellowish leaves, indicating successful infection. Non‐primed infected plants showed increased shoot defense responses with doubling of peroxidase and chitinase activities. The levels of growth and defense hormones including auxin, cytokinin, and jasmonic acid were increased 2–5‐fold. In chitosan‐primed infected plants, shoot peroxidase activity and phytohormone levels were decreased 1.5–4‐fold relative to the unprimed infected plants. When compared with shoots, roots were less impacted by A. rolfsii infection, but the pathogen secreted cell wall‐degrading enzymes into the root‐growth solution. Chitosan priming inhibited root growth, with root lengths of chitosan‐primed plants approximately 65% shorter than the control, but activated root defense responses, with root peroxidase activity increased 2.7‐fold along with increased secretion of defense proteins. The results suggest that chitosan could be an alternative platform to manage southern blight disease in C. sativa cultivation; however, further optimization is required to maximize effectiveness of chitosan.
HowDirty: An R package to evaluate molecular contaminants in LC‐MS experiments
Authors: Gomez‐Zepeda David , Michna Thomas , Ziesmann Tanja , Distler Ute , Tenzer Stefan 
Published: September 2023

AbstractContaminants derived from consumables, reagents, and sample handling often negatively affect LC‐MS data acquisition. In proteomics experiments, they can markedly reduce identification performance, reproducibility, and quantitative robustness. Here, we introduce a data analysis workflow combining MS1 feature extraction in Skyline with HowDirty, an R‐markdown‐based tool, that automatically generates an interactive report on the molecular contaminant level in LC‐MS data sets. To facilitate the interpretation of the results, the HTML report is self‐contained and self‐explanatory, including plots that can be easily interpreted. The R package HowDirty is available from https://github.com/DavidGZ1/HowDirty. To demonstrate a showcase scenario for the application of HowDirty, we assessed the impact of ultrafiltration units from different providers on sample purity after filter‐assisted sample preparation (FASP) digestion. This allowed us to select the filter units with the lowest contamination risk. Notably, the filter units with the lowest contaminant levels showed higher reproducibility regarding the number of peptides and proteins identified. Overall, HowDirty enables the efficient evaluation of sample quality covering a wide range of common contaminant groups that typically impair LC‐MS analyses, facilitating corrective or preventive actions to minimize instrument downtime.
Molecular dynamics simulation study of thermomechanical properties and hydrogen bonding structures of two‐component polyurethanes
Authors: Yeh In‐Chul , Hsieh Alex J. 
Published: September 2023

AbstractWe investigated the thermomechanical properties and hydrogen bonding (HB) structures of two‐component hexamethylenediisocyanate (HDI)‐poly(tetramethylene oxide) (PTMO) and 4,4′‐methylenediphenyldiisocyanate (MDI)‐PTMO polyurethanes with atomistic molecular dynamics simulations. We used different temperature‐scanning and sampling protocols to estimate the glass transition temperature (Tg) of these two polyurethanes. Our simulation results consistently predicted higher Tg values for MDI‐PTMO than those for HDI‐PTMO, in qualitative agreement with the same trend observed in experiments. We also studied two different types of HB interactions in these polyurethanes. At ambient temperature, more HB contacts between amide‐hydrogens and carbonyl‐oxygens of the carbamate groups along with longer lifetimes were noted in HDI‐PTMO than in MDI‐PTMO, while the latter revealed more HB contacts between amide‐hydrogens and ether‐oxygens of PTMO. MDI‐PTMO, encompassing more rigid chain structures, displayed higher stress values in stress–strain profiles from high strain‐rate tensile deformations at ambient temperature than HDI‐PTMO, which is consistent with a higher Tg value of MDI‐PTMO.
Larvicidal activity of the photosensitive insecticides, methylene blue and rose bengal, in Aedes aegypti and Anopheles gambiae mosquitoes
Authors: Meier Cole J. , Hillyer Julián F. 
Published: September 2023

AbstractBACKGROUNDInsecticides are critical for controlling mosquito populations and mitigating the spread of vector‐borne disease, but their overuse has selected for resistant populations. A promising alternative to classical chemical insecticides is photosensitive molecules – here called photosensitive insecticides or PSIs – that when ingested and activated by light, generate broadly toxic reactive oxygen species. This mechanism of indiscriminate oxidative damage decreases the likelihood that target site modification‐based resistance evolves. Here, we tested whether the PSIs, methylene blue (MB) and rose bengal (RB), are viable insecticides across the mosquito lineage.RESULTSMB and RB are phototoxic to both Aedes aegypti and Anopheles gambiae at micromolar concentrations, with greatest toxicity when larvae are incubated in the dark with the PSIs for 2 h prior to photoactivation. MB is ten times more toxic than RB, and microscopy‐based imaging suggests that this is because ingested MB escapes the larval gut and disperses throughout the hemocoel whereas RB remains confined to the gut. Adding food to the PSI‐containing water has a bidirectional, concentration‐dependent effect on PSI toxicity; toxicity increases at high concentrations but decreases at low concentrations. Finally, adding sand to the water increases the phototoxicity of RB to Ae. aegypti.CONCLUSIONMB and RB are larvicidal via a light activated mechanism, and therefore, should be further investigated as an option for mosquito control. © 2023 Society of Chemical Industry.
The Toothpick Project: commercialization of a virulence‐selected fungal bioherbicide for Striga hermonthica (witchweed) biocontrol in Kenya
Authors: Baker Claire S. , Sands David C. , Nzioki Henry Sila 
Published: September 2023

AbstractThe high‐level view of global food systems identifies three all‐encompassing barriers to the adoption of food systems solutions: knowledge, policy, and finance. These barriers, and the siloed characteristics of each of these, have hindered the development and adoption of microbial herbicides. How knowledge, policy, and finance are related to the Toothpick Project's path of commercializing a new bioherbicide, early in the scope of the industry, is discussed here. The Toothpick Project's innovation, developed over four decades and commercialized in 2021, uses strains of Fusarium oxysporum f.sp. strigae selected for overproduction and excretion of specific amino acids, killing the parasitic weed Striga hermonthica (Striga or witchweed), Africa's worst pest threat to food security. Historically, bioherbicides have not been a sufficient alternative to the dominant use of synthetic chemical herbicides. To be used safely as bioherbicides, plant pathogens need to be host specific, non‐toxic, and yet sufficiently virulent to control a specific weed. For commercialization, bioherbicides must be affordable and require a sufficient shelf life for distribution. Given the current triple storm encountered by the chemical herbicide industry (herbicide‐resistant weeds, lawsuits, and consumer pushback), there exists an opportunity to use certain plant pathogens as bioherbicides by enhancing their virulence. By discussing barriers in the scope of knowledge, policy, and finance in the development of the Toothpick Project's new microbial bioherbicide, we hope to help others to anticipate the challenges and provide change‐leaders, particularly in policy and finance, a ground level perspective of bioherbicide development. © 2023 The Authors. Pest Management Science published by John Wiley & Sons Ltd on behalf of Society of Chemical Industry.
Sample size calculation in clinical trials with two co‐primary endpoints including overdispersed count and continuous outcomes
Authors: Homma Gosuke , Yoshida Takuma 
Published: September 2023

AbstractCount outcomes are collected in clinical trials for new drug development in several therapeutic areas and the event rate is commonly used as a single primary endpoint. Count outcomes that are greater than the mean value are termed overdispersion; thus, count outcomes are assumed to have a negative binomial distribution. However, in clinical trials for treating asthma and chronic obstructive pulmonary disease (COPD), a regulatory agency has suggested that a continuous endpoint related to lung function must be evaluated as a primary endpoint in addition to the event rate. The two co‐primary endpoints that need to be evaluated include overdispersed count and continuous outcomes. Some researchers have proposed sample size calculation methods in the context of co‐primary endpoints for various outcome types. However, methodologies for sample size calculation in trials with two co‐primary endpoints, including overdispersed count and continuous outcomes, required when planning clinical trials for treating asthma and COPD, remain to be proposed. In this study, we aimed to develop a hypothesis‐testing method and a corresponding sample size calculation method with two co‐primary endpoints including overdispersed count and continuous outcomes. In a simulation, we demonstrated that the proposed sample size calculation method has adequate power accuracy. In addition, we illustrated an application of the proposed sample size calculation method to a placebo‐controlled Phase 3 trial for patients with COPD.
Molecular engineering of inorganic halide perovskites and HTMs for photovoltaic applications
Authors: Pakravesh Faezeh , Izadyar Mohammad 
Published: September 2023

AbstractA comprehensive study was performed for the design of ABX3 perovskites, (A = Li, K, Na, B = Ge, Sn, Pb, X = F, Cl, Br, I) and organic hole transfer materials, HTMs (Fu‐2a, Fu‐2b, Fu‐2c, and Dm‐Q) for efficient perovskite solar cells (PSCs) through quantum chemistry calculations. Photovoltaic characteristics of the investigated perovskites are strongly affected by the halide anions. The results reveal that reducing the exciton binding energy of perovskites enhances the rate of the formation/dissociation of holes and electrons so F‐based perovskites are superior from this viewpoint. Additionally, the electron and hole injection processes are more favorable in the case of the F‐based perovskites in comparison with other studied perovskites. Moreover, spectroscopic properties of the perovskites demonstrate that KSnCl3, NaSnCl3, and F‐based perovskites exhibit a greater ability of the light‐harvesting and incident photon to current conversion efficiency. Ultimately, based on diverse analyses, F‐based perovskites, KSnCl3 and NaSnCl3 are the preferred candidates to be applied in the PSCs due to an excellent incident photon to current conversion efficiency, light‐harvesting efficiency, short circuit current, and solar cell final efficiency.
Spatial spillover effects of green technology innovation and renewable energy on ecological sustainability: New evidence and analysis
Authors: Radmehr Riza , Shayanmehr Samira , Baba Ernest Ali , Samour Ahmed , Adebayo Tomiwa Sunday 
Published: September 2023

AbstractRapid industrialization and modernization have drastically impaired ecological sustainability and increased ecological footprint (EFP). Despite the vital relevance of renewable energy (REC) and green technological innovation (GTI), in many facets of life, the part played by these factors and their spatial spillover effects in exploring ecological sustainability in EU countries has yet to be well studied. Thus, using a spatial panel econometric technique, this research investigates the direct and spillover effects of GTI and REC on ecological sustainability in 20 selected EU nations between 1995 and 2018. First, the empirical results affirm a positive spatial connection of EFP across nations, implying that employing spatial models can provide more trustworthy results than traditional econometric approaches. Second, both GTI and REC tend to significantly promote domestic ecological sustainability. Third, the environmental quality of EU countries benefit from the high GTI, REC, and human capital of their neighboring nations. Fourth, economic growth and financial globalization (FG) have a negative and significant effect on environmental quality. Other empirical analyses indicated that the indirect effect of FG on EFP is positive and significant. With a focus on the EU countries, this paper assists policymakers in developing a comprehensive strategy for enhancing ecological responsibility via renewable energy and green technology innovation.
Isofraxidin: Antioxidant, Anti‐carbonic Anhydrase, Anti‐cholinesterase, Anti‐diabetic, and in Silico Properties
Authors: Durmaz Lokman , Gulçin İlhami , Taslimi Parham , Tüzün Burak 
Published: September 2023

AbstractThe development of innovative pharmacological formulations for the treatment and prevention of various major diseases, including cancer, diabetes, and glaucoma, has been facilitated by some natural compounds. This study tested the inhibitory effects of isofraxidin on acetylcholinesterase, α‐glycosidase, and butyrylcholinesterase enzymes, as well as human carbonic anhydrase I and II (hCA I and II) isoenzymes. Esterase activity was used to gauge Isofraxidin's ability to inhibit CA (in vitro). For the isoenzymes hCA I and hCA II, the half maximal inhibitory concentration (IC50) values of isofraxidin were determined to be 67.61 and 52.42 nM, respectively. At the same manner, inhibition constant (Ki) values were determined as 12.58±0.50 and 4.41±0.35 nM, respectively. Then, IC50 value of compound for acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) were calculated as 18.50 and 10.75 nM, respectively. On the other hand, IC50 and Ki values of α‐glycosidase were determined as 55.16 and 56.81±2.30 nM, respectively. Additionally, the antioxidant properties of isofraxidin were investigated using techniques like 2,2′‐azino‐bis(3‐ethylbenzothiazoline‐6‐sulfonic acid) (ABTS), 1,1‐Diphenyl‐2‐picrylhydrazyl (DPPH), N,N‐dimethyl‐ρ‐phenylenediamine (DMPD), cupric ions (Cu2+) reducing antioxidant capacity (CUPRAC), and iron reduction procedures. Following the graphing of the antioxidant results, IC50 values were determined. As a result, the natural phenolic molecule showed strong profiles of inhibition profile. We therefore think that these findings may pave the way for novel therapeutic development for the management of some major illnesses. Several plant‐based natural substances and extracts have gained attention in recent years as potential inhibitors of α‐glycosidase enzyme. The activities of Isofraxidin molecule with various enzyme proteins were compared. Finally, ADME/T analysis was performed to predict the movements of Isofraxidin molecules in human metabolism.
Development of Procaine Loaded Transdermal Patches Based on Biopolymer Pectin, Castor Oil, and Polyethylene Glycol for Controllable Drug Release Studies and Their Characterizations
Authors: Tavasli Aybuke , Kocaaga Banu , Guner F. Seniha 
Published: September 2023

AbstractTransdermal drug delivery systems have considerable attention in clinical and point‐of‐care applications due to their superior advantages such as non‐invasive properties and keeping drug efficiency. To overcome the skin barrier, penetration enhancers are employed in the patch design. Chemical penetration enhancers are the most frequently applied way to improve drug diffusion through the barrier. Transdermal patches are designed as a drug‐loaded thin‐film hydrogel. Since the patch material must be biocompatible and eco‐friendly, in this study, pectin‐based transdermal patches are designed, and procaine, a painkiller drug is chosen as a model drug. Benzyl alcohol, polyethylene glycol, and castor oil are selected as chemical penetration enhancers. Drug diffusion experiments are carried out by using Franz diffusion cells at 37 °C. Fourier transform infrared spectroscopy (FTIR) and differential scanning calorimetry (DSC) are used to characterize the chemical structure and thermal properties of the patches. The patches are evaluated by the contact angle measurement and the swelling test in terms of their hydrophilicity and water uptake. Regarding in vitro drug release experiments by Franz diffusion cells, drug‐loaded patches were examined (CxPy‐PC; C‐castor oil, P‐PEG, x‐y amounts (mg)). It is found that the most promising results come from C10‐P5‐PC (12.7 mg drug/g film) and C30‐P5‐PC (11.4 mg drug/ g film) which can be attributed to the synergetic and optimum amount of polyethylene glycol and castor oil.
Metal Catalyst‐Free Oxidative Cleavage of Aryl C(OH)−C Bonds
Authors: Li Chi , Gao Yu , Li Han , Li Wenhao , Wang Xinmei , Wang Xuerong , Lin Chunguang , Wang Jinhui , Li Yiying , Xu Huanjun 
Published: September 2023

AbstractA simple and efficient protocol for oxidative cleavage of aryl C(OH)−C bonds to acids was reported. In this protocol, KOtBu was found to be able to transform aryl alcohols and ketones to the desired benzoic acids without any other additives using 4 MPa O2 in mesitylene. Substrates with either electron‐donating or electron‐withdrawing groups could be transformed to the according benzoic acids in moderate to excellent yield. All these findings indicated that this oxidation of aryl secondary C(OH)−C bonds might proceed through a radical mechanism. And the represent lignin dimer model compound was successfully transformed to the benzoic acid, which indicated this protocol might has the potential to transform nature lignin.
Theoretical Study on the Rate Constant of Spin‐forbidden Reaction SO2+O(3P) (+M)→SO3 (+M)
Authors: Liu Ran , Shen Wenfeng 
Published: September 2023

AbstractTo improve the understanding of the oxidation of SO2 to SO3, the non‐adiabatic transition state theory (NA‐TST) coupling with the master equation (ME) method was adopted to study the kinetic characteristics of the spin‐forbidden recombination reaction SO2+O(3P) (+M)→SO3 (+M). By determining the minimum energy crossing point (MECP) of the triplet‐singlet potential energy surfaces, the high‐pressure limit (HPL), k∞=3.81×108 T0.998 e−1214/T cm3 mol−1 s−1 and the low‐pressure limit (LPL), k0=4.78×1036 T−6.38 e−4610/T cm6 mol−2 s−1 were obtained, respectively. The LPL rate constants were compared with the reported experimental data and good consistency was found. Besides, the hopping probability near the MECP was also determined. In addition, this work shows the potential application of NA‐TST/ME method to investigate the kinetics of similar spin‐forbidden reactions.