bluuebunny/crossref_metadata_2025_split huggingface dataset:
Improving Molecular‐Dynamics Simulations for Solid–Liquid Interfaces with Machine‐Learning Interatomic Potentials
Authors: Hou Pengfei , Tian Yumiao , Meng Xing 
Published: June 2024

AbstractEmerging developments in artificial intelligence have opened infinite possibilities for material simulation. Depending on the powerful fitting of machine learning algorithms to first‐principles data, machine learning interatomic potentials (MLIPs) can effectively balance the accuracy and efficiency problems in molecular dynamics (MD) simulations, serving as powerful tools in various complex physicochemical systems. Consequently, this brings unprecedented enthusiasm for researchers to apply such novel technology in multiple fields to revisit the major scientific problems that have remained controversial owing to the limitations of previous computational methods. Herein, we introduce the evolution of MLIPs, provide valuable application examples for solid–liquid interfaces, and present current challenges. Driven by solving multitudinous difficulties in terms of the accuracy, efficiency, and versatility of MLIPs, this booming technique, combined with molecular simulation methods, will provide an underlying and valuable understanding of interdisciplinary scientific challenges, including materials, physics, and chemistry.
Advancements and Challenges in the Synthesis of Oxymethylene Ethers (OMEs) as Sustainable Transportation Fuels
Authors: Geitner Robert , Schuett Timo , Zechel Stefan , Schubert Ulrich S. 
Published: June 2024

AbstractThe urgent need for sustainable alternatives to fossil fuels in the transportation sector is driving research into novel energy carriers that can meet the high energy density requirements of heavy‐duty vehicles without exacerbating the climate change. This concept article examines the synthesis, mechanisms, and challenges associated with oxymethylene ethers (OMEs), a promising class of synthetic fuels potentially derived from carbon dioxide and hydrogen. We highlight the importance of OMEs in the transition towards non‐fossil energy sources due to their compatibility with the existing Diesel infrastructure and their cleaner combustion profile. The synthesis mechanisms, including the Schulz‐Flory distribution and its implications for OME chain length specificity, and the role of various catalysts and starting materials are discussed in depth. Despite advancements in the field, significant challenges remain, such as overcoming the Schulz‐Flory distribution, efficiently managing water as an undesirable byproduct, and improving the overall energy efficiency of the OME synthesis. Addressing these challenges is crucial for OMEs to become a viable alternative fuel, contributing to the reduction of greenhouse gas emissions and the transition to a sustainable energy future in the transportation sector.
Challenges in the Recycling of Battery Casing Materials
Authors: Staudacher Malena , Lyon Tony , Peuker Urs 
Published: June 2024

AbstractCurrent recycling methods for the very popular lithium‐ion batteries (LIBs) focus mainly on recovering valuable metals such as cobalt and nickel for economic reasons. The cell casing components, which are mainly made of aluminum, can make a significant contribution to achieving political recycling targets. Mechanical processes are used to separate the casing components from the overall LIB material stream. The aluminum, copper, steel, and plastic components are then further concentrated into various potential products by, e.g., magnetic separation, eddy current separation, and air classification. Considering the benefits of additional stress to compact the metal parts, the knowledge gained from the individual sorting steps can be combined to form a process flow chart.
Bridging Homogeneously and Heterogeneously Catalyzed Higher‐Alcohol Synthesis via Cobalt‐Based Catalysts
Authors: Telaar Pascal , Diehl Patrick , Muhler Martin 
Published: June 2024

AbstractIndustrial implementation of the heterogeneously catalyzed CO hydrogenation to higher alcohols is highly desired, but deeper insights into the reaction mechanisms and active sites are still needed. This review summarizes the established and well‐investigated cobalt‐based catalysts and the mechanisms resulting in oxygenate formation. Recently, a cobalt‐based system derived from Mn‐Co‐based Prussian blue analogs by pyrolysis has shown great potential for higher‐alcohol synthesis. In addition to the heterogeneously catalyzed reaction pathways involved in Fischer‐Tropsch synthesis and methanol synthesis, the homogeneously catalyzed reaction pathways like reductive olefin hydroformylation and reductive primary alcohol carbonylation were found to play a key role.
A Highly Sustainable Supramolecular Bioplastic Film with Superior Hydroplasticity and Biodegradability
Authors: Jin Hongjun , Wu Ziyan , Lin Weilin , Cai Yiteng , He Lianbo , Cao Changlin , Wang Xuejiao , Qian Qingrong , Chen Qinghua , Yan Yun 
Published: June 2024

AbstractMassive accumulation of postconsumer plastic waste in eco‐system has raised growing environmental concerns. Sustainable end‐of‐life managements of the indispensable plastic are highly demanding and challenging in modern society. To relieve the plastic menace, herein we present a full life cycle sustainable supramolecular bioplastic made from biomass‐derived polyelectrolyte (chitosan quaternary ammonium salt, QCS) and natural sodium fatty acid (sodium laurate, SL) through solid‐phase molecular self‐assembly (SPMSA), by which the QCS‐SL complexes, precipitated from mixing the aqueous solutions, self‐assemble to form bioplastic film by mildly pressing at room temperature. The QCS‐SL bioplastic films display superior hydroplasticity owing to the water‐activated molecular rearrangement and electrostatic bond reconstruction, which allows facile self‐healing and reprocessing at room temperature to significantly extend the service lifetime of both products and raw materials. With higher water content, the dynamic electrostatic interactions and precipitation‐dissolution equilibrium endow the QCS‐SL bioplastic films with considerable solubility in water, which is promising to mitigate the plastic accumulation in aquatic environment. Because both QCS and SL are biocompatible and biodegradable, the dissolved QCS‐SL films are nontoxic and environmentally friendly. Thus, this novel supramolecular bioplastic is highly sustainable throughout the whole life cycle, which is expected to open a new vista in sustainable plastic materials.
Over‐Lithiation Regulation of Silicon‐Based Anodes for High‐Energy Lithium‐Ion Batteries
Authors: Wang Xiaohong , Tan Yuchen , Wang Wenyu , Sun Yongming 
Published: June 2024

AbstractMitigating the growth of dendritic lithium (Li) metal on silicon (Si) anodes has become a crucial task for the pursuit of long‐term cycling stability of high energy density Si‐based lithium‐ion batteries (LIBs) under fast charging or other specific conditions. While it is widely known that Li metal plating on Si‐based anodes may introduce inferior cycling stability and cause safety concerns, the evolution of the anode/material structure and electrochemical performance with Li metal plating remains largely unexplored. A comprehensive quantitative investigation of the hybrid Li storage mechanism, combining the Li alloying/dealloying mechanism and plating/stripping mechanism, has been conducted to explore the effect of Li plating on Si‐based anodes. The findings reveal that Li plating/stripping accounts for the decay of the overall Coulombic efficiency and cycling stability of the hybrid Li storage mechanism. Furthermore, alloying reactions occurring below 0 V encourage the formation of crystalline Li15Si4, which subsequently exacerbates voltage hysteresis. The performance decay is amplified as the ratio of Li plating/stripping capacity increases, or in other words, as the over‐lithiation level rises, thereby posing a threat to the battery‘s cycling stability. These results provide valuable insights into the design of advanced Si‐based electrodes for high energy density LIBs.
Integrative genomic analyses of European intrahepatic cholangiocarcinoma: Novel ROS1 fusion gene and PBX1 as prognostic marker
Authors: Plum Patrick S. , Hess Timo , Bertrand Denis , Morgenstern Isabelle , Velazquez Camacho Oscar , Jonas Christoph , Alidousty Christina , Wagner Britta , Roessler Stephanie , Albrecht Thomas , Becker Jessica , Richartz Vanessa , Holz Barbara , Hoppe Sascha , Poh Huay Mei , Chia Burton Kuan Hui , Chan Cheryl Xueli , Pathiraja Thushangi , Teo Audrey SM , Marquardt Jens U. , Khng Alexis , Heise Michael , Fei Yao , Thieme René , Klein Sebastian , Hong Jing Han , Dima Simona O , Popescu Irinel , Hoppe‐Lotichius Maria , Buettner Reinhard , Lautem Anja , Otto Gerd , Quaas Alexander , Nagarajan Niranjan , Rozen Steve , Teh Bin Tean , Goeppert Benjamin , Drebber Uta , Lang Hauke , Tan Patrick , Gockel Ines , Schumacher Johannes , Hillmer Axel M. 
Published: June 2024

AbstractBackgroundCholangiocarcinoma (CCA) is a fatal cancer of the bile duct with a poor prognosis owing to limited therapeutic options. The incidence of intrahepatic CCA (iCCA) is increasing worldwide, and its molecular basis is emerging. Environmental factors may contribute to regional differences in the mutation spectrum of European patients with iCCA, which are underrepresented in systematic genomic and transcriptomic studies of the disease.MethodsWe describe an integrated whole‐exome sequencing and transcriptomic study of 37 iCCAs patients in Germany.ResultsWe observed as most frequently mutated genes ARID1A (14%), IDH1, BAP1, TP53, KRAS, and ATM in 8% of patients. We identified FGFR2::BICC1 fusions in two tumours, and FGFR2::KCTD1 and TMEM106B::ROS1 as novel fusions with potential therapeutic implications in iCCA and confirmed oncogenic properties of TMEM106B::ROS1 in vitro. Using a data integration framework, we identified PBX1 as a novel central regulatory gene in iCCA. We performed extended screening by targeted sequencing of an additional 40 CCAs. In the joint analysis, IDH1 (13%), BAP1 (10%), TP53 (9%), KRAS (7%), ARID1A (7%), NF1 (5%), and ATM (5%) were the most frequently mutated genes, and we found PBX1 to show copy gain in 20% of the tumours. According to other studies, amplifications of PBX1 tend to occur in European iCCAs in contrast to liver fluke‐associated Asian iCCAs.ConclusionsBy analyzing an additional European cohort of iCCA patients, we found that PBX1 protein expression was a marker of poor prognosis. Overall, our findings provide insight into key molecular alterations in iCCA, reveal new targetable fusion genes, and suggest that PBX1 is a novel modulator of this disease.
Heavy metals in cigarette smoke strongly inhibit pancreatic ductal function and promote development of chronic pancreatitis
Authors: Pallagi Petra , Tóth Emese , Görög Marietta , Venglovecz Viktória , Madácsy Tamara , Varga Árpád , Molnár Tünde , Papp Noémi , Szabó Viktória , Kúthy‐Sutus Enikő , Molnár Réka , Ördög Attila , Borka Katalin , Schnúr Andrea , Kéri Albert , Kajner Gyula , Csekő Kata , Ritter Emese , Csupor Dezső , Helyes Zsuzsanna , Galbács Gábor , Szentesi Andrea , Czakó László , Rakonczay Zoltán , Takács Tamás , Maléth József , Hegyi Péter 
Published: June 2024

AbstractBackground and aimsSmoking is recognised as an independent risk factor in the development of chronic pancreatitis (CP). Cystic fibrosis transmembrane conductance regulator (CFTR) function and ductal fluid and bicarbonate secretion are also known to be impaired in CP, so it is crucial to understand the relationships between smoking, pancreatic ductal function and the development of CP.MethodsWe measured sweat chloride (Cl–) concentrations in patients with and without CP, both smokers and non‐smokers, to assess CFTR activity. Serum heavy metal levels and tissue cadmium concentrations were determined by mass spectrometry in smoking and non‐smoking patients. Guinea pigs were exposed to cigarette smoke, and cigarette smoke extract (CSE) was prepared to characterise its effects on pancreatic HCO3– and fluid secretion and CFTR function. We administered cerulein to both the smoking and non‐smoking groups of mice to induce pancreatitis.ResultsSweat samples from smokers, both with and without CP, exhibited elevated Cl– concentrations compared to those from non‐smokers, indicating a decrease in CFTR activity due to smoking. Pancreatic tissues from smokers, regardless of CP status, displayed lower CFTR expression than those from non‐smokers. Serum levels of cadmium and mercury, as well as pancreatic tissue cadmium, were increased in smokers. Smoking, CSE, cadmium, mercury and nicotine all hindered fluid and HCO3– secretion and CFTR activity in pancreatic ductal cells. These effects were mediated by sustained increases in intracellular calcium ([Ca2+]i), depletion of intracellular ATP (ATPi) and mitochondrial membrane depolarisation.ConclusionSmoking impairs pancreatic ductal function and contributes to the development of CP. Heavy metals, notably cadmium, play a significant role in the harmful effects of smoking.Key points
Smoking and cigarette smoke extract diminish pancreatic ductal fluid and HCO3– secretion as well as the expression and function of CFTR
Cd and Hg concentrations are significantly higher in the serum samples of smokers
Cd accumulates in the pancreatic tissue of smokers
Comparison of propofol‐based sedation and midazolam sedation in pediatric bidirectional endoscopy conducted by pediatric gastroenterologists
Authors: Kudo Takahiro , Nishimoto Satomi , Horiuchi Ichitaro , Kurasawa Shingo , Ukai Satoshi , Horiuchi Akira 
Published: June 2024

AbstractObjectivesThe effectiveness and safety of propofol‐based sedation and midazolam sedation in pediatric bidirectional endoscopy were compared.MethodsWe retrospectively analyzed the cases of pediatric patients (≤15 years old) who had undergone bidirectional endoscopy, esophagogastroduodenoscopy, and colonoscopy by pediatric gastroenterologists. Demographic data, indications, sedatives/dosages, clinical outcomes, endoscopic findings, adverse events, and total patient time requirements (total time in which patients stay in our hospital) were compared in the two sedation groups.ResultsNinety‐one children (51 boys, 40 girls, mean age 13 years, range 9–15) treated at our hospital were enrolled. Propofol alone or in combination with midazolam and/or pentazocine was administered to 51 patients (propofol‐based sedation group). Midazolam alone or in combination with pentazocine was administered to the other 40 patients (midazolam sedation group). In the propofol group, the following mean doses were used: propofol, 96 mg (range 40–145 mg); midazolam, 4.9 mg (range 3–5 mg); and pentazocine, 7.5 mg. In the midazolam group, the mean doses of midazolam and pentazocine were 6.2 mg (range 4–10 mg) and 15 mg, respectively. All procedures were successfully completed by pediatric gastroenterologists. The total procedure times and endoscopic findings were similar in the two groups, but the median patient time requirement in the propofol group was significantly shorter versus the midazolam group (7.3 h vs. 8.4 h, p < 0.001). No adverse events occurred in either group.ConclusionsPropofol‐based sedation in pediatric bidirectional endoscopy was safely and effectively performed by pediatric gastroenterologists, and its patient time requirement was shorter than that for midazolam sedation.
The middle‐upper Eocene Loza‐Portilla Formation (Western Pyrenees, North Spain): Palustrine‐lacustrine carbonate‐dominated sequences in a piggy‐back basin under compressional tectonic stress
Authors: Larena Zuriñe , Murelaga Xabier , Sanjuan Josep , Ruiz F. Javier , Baceta Juan I. 
Published: June 2024

AbstractThe Loza‐Portilla Formation consists of 100–300 m of alluvial siliciclastics and palustrine‐lacustrine carbonates and minor evaporites, infilling a tectonically active syncline basin (Miranda‐Trebiño Basin, Basque‐Cantabrian Pyrenees), which developed over the south Pyrenean Thrust Front during middle to late Eocene times. Detailed facies characterisation and correlation allowed the reconstruction of the stratigraphic architecture of the formation, which consists of three unconformity‐bounded depositional sequences, representative of three successive phases of carbonate lake development. A model of low‐energy shallow lake with ramp margins and wide palustrine fringes fits well with the architecture of the three stacked carbonate‐dominated sequences, with stratal architectures characteristic of shallow balanced‐fill lake basins. A range of limestones representative of different palustrine and lacustrine environments is distinguished, commonly arranged in metre‐thick facies sequences and cycles reflecting water‐level changes and marked shoreline shifts, likely associated with prevailing tectonic and climate conditions. Compressional tectonism and associated halokinetic movements exerted major control on depositional trends and distribution of the main depocentres. The Loza‐Portilla Formation is of major palaeogeographical significance in the tecto‐sedimentary evolution of the Pyrenean domain, labelling the first phase of uplift and emersion that affected large areas of the Basque‐Cantabrian (western) Pyrenees, prior to end‐Eocene generalised continentalisation.
The dishevelled associated activator of morphogenesis protein 2 (Daam2) regulates neural tube closure
Authors: Nama Kaushik , Su Baihao , Marquez Jonathan , Khokha Mustafa K. , Habas Raymond 
Published: June 2024

AbstractBackgroundThe Wnt signaling pathway is highly conserved in metazoans and regulates a large array of cellular processes including motility, polarity and fate determination, and stem cell homeostasis. Modulation of the actin cytoskeleton via the non‐canonical Wnt pathway regulate cell polarity and cell migration that are required for proper vertebrate gastrulation and subsequent neurulation. However, the mechanism(s) of how the non‐canonical pathway mediates actin cytoskeleton modulation is not fully understood.ResultsHerein, we characterize the role of the Formin‐homology protein; dishevelled associated activator of morphogenesis 2 (Daam2) protein in the Wnt signaling pathway. Co‐immunoprecipitation assays confirm the binding of Daam2 to dishevelled2 (Dvl2) as well as the domains within these proteins required for interaction; additionally, the interaction between Daam2 and Dvl2 was Wnt‐regulated. Sub‐cellular localization studies reveal Daam2 is cytoplasmic and regulates the cellular actin cytoskeleton by modulating actin filament formation. During Xenopus development, a knockdown or loss of Daam2 specifically produces neural tube closure defects indicative of a role in non‐canonical signaling. Additionally, our studies did not identify any role for Daam2 in canonical Wnt signaling in mammalian culture cells or the Xenopus embryo.ConclusionsOur studies together identify Daam2 as a component of the non‐canonical Wnt pathway and Daam2 is a regulator of neural tube morphogenesis during vertebrate development.
Temporal activity and detection rates of chilla (Lycalopex griseus) in Tierra del Fuego, Argentina
Authors: Allen Maximilian L. , Allan Andrew T. L. 
Published: June 2024

AbstractDesigning mitigation strategies for invasive species requires a clear understanding of their ecology and behaviour. Chilla (or grey fox; Lycalopex griseus) were introduced to Isla Grande de Tierra del Fuego (Tierra del Fuego Island) in 1951 to control European rabbit (Oryctolagus cuniculus) populations. Although this management strategy was unsuccessful, the chilla spread across the island and are now considered invasive. Despite this, there is a lack of research concerning their ecology and behavioural patterns, particularly on the Argentinian side of the island. We assessed the detection rates and temporal activity patterns of chillas using camera traps in the Argentinian region of Tierra del Fuego Island. Chilla had average detection rates of 61.7 (SD ± 33.3, range = 13.5–105.7) per 100 trap nights. Although analysis by clock time suggested cathemeral activity patterns, when analysed by sun time the chillas exhibited distinct nocturnal activity patterns. These findings offer the first information on the detection rates of chilla on the Argentinian side of Tierra del Fuego Island and reveal new insights into their temporal activity patterns, providing an important basis for future research that may aid the development of more effective management and conservation strategies.
Covering the bases: Population genomic structure of Lemna minor and the cryptic species L. japonica in Switzerland
Authors: Schmid Marc W. , Moradi Aboubakr , Leigh Deborah M. , Schuman Meredith C. , van Moorsel Sofia J. 
Published: June 2024

AbstractDuckweeds, including the common duckweed Lemna minor, are increasingly used to test eco‐evolutionary theories. Yet, despite its popularity and near‐global distribution, the understanding of its population structure (and genetic variation therein) is still limited. It is essential that this is resolved, because of the impact genetic diversity has on experimental responses and scientific understanding. Through whole‐genome sequencing, we assessed the genetic diversity and population genomic structure of 23 natural Lemna spp. populations from their natural range in Switzerland. We used two distinct analytical approaches, a reference‐free kmer approach and the classical reference‐based one. Two genetic clusters were identified across the described species distribution of L. minor, surprisingly corresponding to species‐level divisions. The first cluster contained the targeted L. minor individuals and the second contained individuals from a cryptic species: Lemna japonica. Within the L. minor cluster, we identified a well‐defined population structure with little intra‐population genetic diversity (i.e., within ponds) but high inter‐population diversity (i.e., between ponds). In L. japonica, the population structure was significantly weaker and genetic variation between a subset of populations was as low as within populations. This study revealed that L. japonica is more widespread than previously thought. Our findings signify that thorough genotype‐to‐phenotype analyses are needed in duckweed experimental ecology and evolution.