bluuebunny/crossref_metadata_2025_split huggingface dataset:
Peridynamic‐based modeling of elastoplasticity and fracture dynamics
Authors: Wang Haoping , Wang Xiaokun , Xu Yanrui , Zhang Yalan , Yao Chao , Guo Yu , Ban Xiaojuan 
Published: July 2024

AbstractThis paper introduces a particle‐based framework for simulating the behavior of elastoplastic materials and the formation of fractures, grounded in Peridynamic theory. Traditional approaches, such as the Finite Element Method (FEM) and Smoothed Particle Hydrodynamics (SPH), to modeling elastic materials have primarily relied on discretization techniques and continuous constitutive model. However, accurately capturing fracture and crack development in elastoplastic materials poses significant challenges for these conventional models. Our approach integrates a Peridynamic‐based elastic model with a density constraint, enhancing stability and realism. We adopt the Von Mises yield criterion and a bond stretch criterion to simulate plastic deformation and fracture formation, respectively. The proposed method stabilizes the elastic model through a density‐based position constraint, while plasticity is modeled using the Von Mises yield criterion within the bond of particle paris. Fracturing and the generation of fine fragments are facilitated by the fracture criterion and the application of complementarity operations to the inter‐particle connections. Our experimental results demonstrate the efficacy of our framework in realistically depicting a wide range of material behaviors, including elasticity, plasticity, and fracturing, across various scenarios.
Synthesis of Acetaminophen‐Based Coumarins as Selective COX‐2 Inhibitors: An in vitro‐in silico Study
Authors: Jasim Mahmood H. M. , Mustafa Yasser Fakri 
Published: July 2024

AbstractAcetaminophen, a centrally‐acting old analgesic drug, is a weak inhibitor of cyclooxygenase (COX) isoforms with some selectivity toward COX‐2. This compound was used in this work as a precursor to create nine acetaminophen based coumarins (ACFs). To satisfy the aim of this work, which states the synthesis of acetaminophen‐based coumarins as selective COX‐2 inhibitors, the ACFs were subjected to two types of investigation: in vitro and in silico. Given the former type, the ACFs capacity to block COX‐1 and COX‐2 was investigated in lab settings. On the other hand, the in silico investigation included docking the chemical structures of ACFs into the active sites of these enzymes, predicting their anticipated toxicities, and determining the ADME characteristics. The results of the in vitro study revealed that the synthesized ACFs demonstrated good‐to‐excellent inhibitory properties against the enzymes under study. Also, these ACFs exhibited a high level of COX‐2 selectivity, which improved as the capacity of the aromatic substitute for withdrawing electrons was enhanced. Results of docking were comparable to the in vitro investigation in case of COX‐2. On the other hand, the in silico investigations indicated that the synthesized ACFs are safer than their precursor, acetaminophen, with a high potential to consider oral‐administrated candidates.
Transition‐Metal Catalyzed Enantioselective Aziridination Reaction: Recent Development in Catalysis and Future Perspectives
Authors: Hao Gui‐Lin , Wang Juanjuan , Mou Shu‐Bin , Luo Mu‐Peng , Teng Qiaoqiao , Wang Shou‐Guo 
Published: July 2024

AbstractChiral aziridines are important motifs in natural products and biologically significant compounds, as well as one of the most valuable and versatile building blocks for the construction of diverse chiral functionalized amines. Because of the importance of chiral aziridines, various novel transition‐metal‐based catalytic systems and synthetic strategies have been established to investigate the highly effective and enantioselective aziridination process. This review outlined the recent significant advances made in the transition‐metal catalyzed enantioselective aziridination reactions, as well as the challenges and potential of the field at the current stage.
The Strategies Towards Electrochemical Generation of Aryl Radicals
Authors: Zeng Xiaobao 
Published: July 2024

AbstractThe advancement in electrochemical techniques has unlocked a new path for achieving unprecedented oxidations and reductions of aryl radical precursors in a controlled and selective manner. This approach facilitates the construction of aromatic carbon−carbon and carbon−heteroatom bonds. In light of the green merits and the growing importance of this technique in aryl radical chemistry, this review aims to provide an overview of the recent advance in the electrochemical generation of aryl radicals organized by the aryl radical precursor type, with a focus on the substrate scope, limitation, and underlying mechanism, thereby inspiring future work on electrochemical aryl radical generation.
Effect of macromolecular sodium polyacrylate on the molecular structure and properties of polyvinyl butyral synthesized deep eutectic solvent
Authors: Lv Xiaolu , Zhang Yumeng , Li Fengtao , He Xuelian 
Published: July 2024

AbstractSodium polyacrylate (PAAS), a macromolecule surfactant, was employed in the synthesis of polyvinyl butyral (PVB) using a deep eutectic solvent (DES) as the catalyst. Contrasting with traditional low molecular weight surfactants, scanning electron microscopy (SEM) analysis has confirmed that PAAS enhanced the uniformity of PVB granules while minimizing PAAS residuals, facilitating the production of films with superior transparency and resistance to yellowing. Investigations into the effects of varying molecular weights, dosages of PAAS, and aging times on the properties of PVB revealed that an increase in PAAS molecular weight correspondingly raised the acetal degree (AD) of PVB without affecting the molecular weight of PVB itself. Furthermore, yhe dosage of PAAS significantly impacted the properties of PVB, whereas aging time exhibits minimal influence on the AD of PVB. 1H‐NMR analysis indicated that the structural stability of PVB is due to the dominance of meso acetal isomers, which improved its mechanical properties when synthesized with PAAS3 (molecular weight 60,000 g/mol), containing 91.5% hexamethylene cycloacetal. Notably, compared to PVB synthesized using sodium dodecyl sulphate (SDS), PVB synthesized with PAAS3 exhibits superior mechanical properties, with significantly improved tensile strength and elongation. This phenomenon is further elucidated by SEM images. A comparison between the optimized self‐made PVB and commercial PVB shows that the self‐made PVB performs better, highlighting the critical role of macromolecular PAAS in enhancing the structure and mechanical properties of PVB.
Skeletal Editing of Cyclic Molecules Using Nitrenes
Authors: Xu Yi‐An , Xiang Shao‐Hua , Che Jin‐Teng , Wang Yong‐Bin , Tan Bin 
Published: July 2024

Comprehensive SummaryNitrenes, as neutral monovalent nitrogen‐centered molecular species, can insert into various bond or remove nitrogen atoms from amines. Nitrene assisted single‐atom skeletal editing, discovered decades ago, provides an efficient approach for the precise alteration of cyclic skeletons. In this review, we briefly summarize early studies on skeletal editing of cyclic frameworks involving nitrene species, and introduce several recent important advances systematically.
Population Pharmacokinetics and Exposure‐Response Relationship of Zimberelimab in Chinese Patients with Advanced Tumors
Authors: Yang Fang , Lu Yongying , Bai Lihui , Deng Chenhui , Liu Zhen , Sun Zhihua , Li Li , Wang Shicong , Zhou Li , Feng Haifeng , Yan Shaoyu , Zhu Jiman 
Published: July 2024

AbstractThis study aimed to establish a population pharmacokinetic (PopPK) model using data from 2 clinical trials of zimberelimab, evaluate the pharmacokinetics (PKs) of zimberelimab, explore the feasibility of 360 mg once every 3 weeks (Q3W) and 480 mg once every 4 weeks (Q4W) as alternative dosage regimens, and analyze the exposure‐response relationship of the efficacy and safety of zimberelimab for advanced tumors. The PKs of zimberelimab were described using the 2‐compartment model with time‐dependent nonlinear elimination. The prediction‐corrected visual predictive check was used to evaluate the model's predictive value on blood drug concentrations. In total, 2165 PK observations from 321 participants were included. The PopPK model demonstrated a high level of concordance between the observed data and the predicted values, indicative of a robust fit to the PK data of zimberelimab. The PK variables were similar for the 240 mg once every 2 weeks, 360 mg Q3W, and 480 mg Q4W regimens. No covariates significantly affecting the PK variables in the final model were found. The exposure variables of zimberelimab have no obvious correlations with efficacy and safety, and 360 mg Q3W and 480 mg Q4W are worthy of further study. This study establishes a PopPK model and analyzes the exposure‐response relationship of zimberelimab, which helps to explore the potential for alternative dosing regimens and offers a foundation for optimizing therapeutic strategies for advanced cancer patients through simulation‐based methods.
Upgrade of Acetone‐Butanol‐Ethanol Mixture to High‐Value Biofuels over Ca‐Doped Ni‐CaO‐SiO2 Catalyst
Authors: Li Wenyang , Yang Yishan , Zhang Huili , Fang Yunming 
Published: July 2024

AbstractThe selective conversion of biomass fermentation derived from an acetone‐butanol‐ethanol (ABE) mixture into high‐value biofuels is of paramount importance for industrial applications. However, challenges persist in effectively controlling the selectivity of long carbon chain ketones in elevated ABE conversion. In this research, a Ca‐doped Ni‐CaO‐SiO2 catalyst was designed and employed to achieve a remarkable conversion of 89.9 % into ketone products from the extracted ABE mixture. The selectivity for C8+ ketones reaches 41.8 %, demonstrating exceptional performance. The reversible phase transition between Ca2SiO4 and CaCO3 enhances the recyclability, thereby improving the sustainability of the process. Additionally, the trace intermediate 3‐hepten‐2‐one was successfully detected using two‐dimensional GC×GC−MS, elucidating the conversion pathway in the catalytic upgrading of the ABE mixture. This finding offers a potential route for the efficient utilization of biomass and the highly selective production of value‐added chemicals.
Analytical advances in horseracing medication and doping control from 2018 to 2023
Authors: Gray Bob , Lubbock Katy , Love Catherine , Ryder Edward , Hudson Simon , Scarth James 
Published: July 2024

AbstractThe analytical approaches taken by laboratories to implement robust and efficient regulation of horseracing medication and doping control are complex and constantly evolving. Each laboratory's approach will be dictated by differences in regulatory, economic and scientific drivers specific to their local environment. However, in general, laboratories will all be undertaking developments and improvements to their screening strategies in order to meet new and emerging threats as well as provide improved service to their customers. In this paper, the published analytical advances in horseracing medication and doping control since the 22nd International Conference of Racing Analysts and Veterinarians will be reviewed. Due to the unprecedented impact of COVID‐19 on the worldwide economy, the normal 2‐year period of this review was extended to over 5 years. As such, there was considerable ground to cover, resulting in an increase in the number of relevant publications included from 107 to 307. Major trends in publications will be summarised and possible future directions highlighted. This will cover developments in the detection of ‘small’ and ‘large’ molecule drugs, sample preparation procedures and the use of alternative matrices, instrumental advances/applications, drug metabolism and pharmacokinetics, the detection and prevalence of ‘endogenous' compounds and biomarker and OMICs approaches. Particular emphasis will be given to research into the potential threat of gene doping, which is a significant area of new and continued research for many laboratories. Furthermore, developments in analytical instrumentation relevant to equine medication and doping control will be discussed.
Scaling relationships between the total number of leaves and the total leaf area per culm of two dwarf bamboo species
Authors: Wang Chengkang , Heng Yi , Xu Qingwei , Zhou Yajun , Sun Xuyang , Wang Yuchong , Yao Weihao , Lian Meng , Li Qiying , Zhang Liuyue , Niinemets Ülo , Hölscher Dirk , Gielis Johan , Niklas Karl J. , Shi Peijian 
Published: July 2024

AbstractTotal leaf area per plant is an important measure of the photosynthetic capacity of an individual plant that together with plant density drives the canopy leaf area index, that is, the total leaf area per unit ground area. Because the total number of leaves per plant (or per shoot) varies among conspecifics and among mixed species communities, this variation can affect the total leaf area per plant and per canopy but has been little studied. Previous studies have shown a strong linear relationship between the total leaf area per plant (or per shoot) (AT) and the total number of leaves per plant (or per shoot) (NT) on a log–log scale for several growth forms. However, little is known whether such a scaling relationship also holds true for bamboos, which are a group of Poaceae plants with great ecological and economic importance in tropical, subtropical, and warm temperate regions. To test whether the scaling relationship holds true in bamboos, two dwarf bamboo species (Shibataea chinensis Nakai and Sasaella kongosanensis ‘Aureostriatus’) with a limited but large number of leaves per culm were examined. For the two species, the leaves from 480 and 500 culms, respectively, were sampled and AT was calculated by summing the areas of individual leaves per culm. Linear regression and correlation analyses reconfirmed that there was a significant log–log linear relationship between AT and NT for each species. For S. chinensis, the exponent of the AT versus NT scaling relationship was greater than unity, whereas that of S. kongosanensis ‘Aureostriatus’ was smaller than unity. The coefficient of variation in individual leaf area increased with increasing NT for each species. The data reconfirm that there is a strong positive power‐law relationship between AT and NT for each of the two species, which may reflect adaptations of plants in response to intra‐ and inter‐specific competition for light.
Turnover of bird species along the Nullarbor Plain: Insights from taxonomic, phylogenetic, and functional beta diversity
Authors: García‐Navas Vicente , Martínez‐Núñez Carlos , Christidis Les , Ozgul Arpat 
Published: July 2024

AbstractThe Nullarbor Plain constitutes one of the main biogeographic barriers of Australia, and it has been suggested to have played a key role in the disjunct distribution of numerous southern Australian species. Although previous research has shown that the origin of this barrier coincides with the timing of the speciation events in some plant lineages, it is not clear whether the uplift of this barrier promoted divergence events in vertebrates. We addressed the role of the Nullarbor barrier and its fringing semiarid habitats as drivers of beta diversity in bird assemblages. Specifically, we determined the effect of distance from the Nullarbor barrier, environmental conditions, and isolation by distance on the composition of local communities on both sides of the plain. We measured beta diversity using taxonomic, phylogenetic, and functional metrics of composition. The influence of precipitation, geographic distance, and distance to the Nullarbor barrier on these metrics was addressed using generalized dissimilarity models and a moving‐window approach. We also tested for differences in local extinction, dispersal and speciation rates, and lineage diversity between two regions, southeastern (SE) and southwestern (SW) Australia. Geological and orogenetic dynamics linked to the appearance of the Nullarbor Plain may have spurred speciation events in SE. However, evidence suggests that subsequent periods in which this region was wetter and forested favored dispersal, mainly from SE to SW. Accordingly, observed dissimilarity in species composition was lower than expected at random, suggesting the existence of considerable turnover between regions. Our results suggest that precipitation deficit (and the xeric vegetation that it promotes) was the most important predictor of beta diversity, whereas the distance to the barrier explained some variation in terms of phylogenetic composition. This study shows that the uplift of the Nullarbor barrier played a minor role in shaping present‐day bird diversity in southern Australia. Recent speciation events coupled with historical connectivity can explain the observed patterns.
Parasites as indicators of biodiversity and habitat complexity in coastal ecosystems
Authors: Moore Christopher S. , Gittman Rachel K. , Blakeslee April M. H. 
Published: July 2024

AbstractResearchers often use surrogate species for assessing biodiversity—organisms that can indicate the presence of additional taxa or provide insight into environmental processes. As indicators of anthropogenic impact, “cross‐taxon” surrogates are theorized to be effective shortcuts for determining how communities respond to environmental change. However, few studies have implemented cross‐taxon surrogates given the challenge of validating the strength of the relationship between surrogates and their target taxa. Trophically transmitted parasites require multiple invertebrate and vertebrate taxa to complete their life cycles (e.g., annelids, mollusks, fishes, shorebirds), making them ideal cross‐taxon surrogates of community diversity. By sampling for these parasite surrogates, it is theoretically possible to infer the composition of the overall host community based on the species of parasites present. In our study, we tested the use of parasites as cross‐taxon surrogates of biodiversity by sampling for digenetic trematodes in the mudsnail Ilyanassa obsoleta, collected from coastal shoreline environments with or without artificial structures (e.g., bulkheads, seawalls). We found that trematode richness, evenness, and diversity were all greater in snails sampled from natural shorelines versus those with artificial structures. While parasite communities clustered by shoreline type (with vs. without artificial structures), we found no differences in multivariate dispersion, or beta‐diversity, between groups in our system. At the species level, trematodes requiring polychaetes and estuarine fishes as downstream hosts dominated parasite communities at shorelines with artificial structures. These taxa are ubiquitous but more abundant in degraded environments. In contrast, trematode species requiring mollusks and shorebirds as hosts was only documented from shorelines without artificial structures (i.e., natural), which may indicate that these areas are less degraded and have greater overall host diversity. High parasite diversity in easily collected hosts (e.g., mudsnails) provides evidence that the secondary (polychaetes, crustaceans) and tertiary (fishes, shorebirds) hosts required by the parasites are present in the system. Our study also helps validate the concept of surrogate species by demonstrating how a single species can represent broader taxonomic groups.
Symbiotic species diversity can explain invasion success and host–parasite system stability: The case of gammarid hosts
Authors: Sarabeev Volodimir , Balbuena Juan Antonio , Oros Mikuláš , Domnich Valerii , Sueiro Rosa Ana , Leiro Jose Manuel , Ovcharenko Mykola 
Published: July 2024

AbstractA major current challenge related to invasions is the absence of a comprehensive theoretical basis for preventing the introduction of alien species and controlling their populations. By using a macroecological framework, we aim to examine patterns of symbiotic species diversity across native and invasive hosts to understand the mechanisms underlying the host–parasite system stability. The symbiotic communities of seven gammarid species, two native and five invasive, were analyzed at 16 fresh and brackish water sites along the Baltic coast of Poland. We investigated the influence of four factors—locality, habitat, host species, and host origin—on diversity patterns and assessed their relative contribution to diversity variation. Our results indicate that all factors are crucial in determining the composition and abundance of symbiotic communities in gammarids. Among these factors, locality and host species apparently have a greater influence on symbiotic communities than habitat conditions and host origin. Comparative analysis of diversity indexes of symbiotic organisms from native and invasive hosts showed that the richer communities of native gammarids were paradoxically less diverse. We assume that these rich and uneven symbiotic communities keep the host–parasite system of native gammarids in equilibrium. Highly dominant symbiotic species with a high load per host individual may stabilize the growth of the host population. Symbiotic communities of the invasive host exhibited lower species richness but displayed a relatively even distribution of species with moderate loads per individual, resulting in a scarcity of heavily infected gammarids within the population. Thus, the survival rate of invasive gammarids is expected to be relatively high, facilitating their population growth and further spread. We conclude that complex communities of native gammarids constructed from many symbiotic species may prevent host populations from undergoing explosive growth, while such mechanisms may be completely or partially reduced in invasive hosts.