bluuebunny/crossref_metadata_2025_split huggingface dataset:
Pharmacometric and statistical considerations for dose optimization
Authors: Chotsiri Palang , Yodsawat Prasert , Hoglund Richard M. , Simpson Julie A. , Tarning Joel 
Published: November 2024

AbstractThe probability of target attainment (PTA) is a common metric in drug dose optimization, but it requires a specific known target concentration threshold. Such target thresholds are not always available for some treatments, and patient and disease groups, particularly when treating children. This study performed pharmacokinetic and pharmacokinetic‐pharmacodynamic (PKPD) simulations to explore different statistical approaches for determining the optimal dose for unknown PK and PKPD targets. To determine an optimal dose, PK and PKPD outcomes in typical patients with a standard adult dosing regimen were simulated and set as the reference profile, and compared to simulated outcomes for different dosing regimens in the population of interest. Statistical distances between the empirical cumulative distribution functions of the outcomes from all possible dosing regimens were calculated and compared to the reference profile. An optimal dose for known PK and PKPD target outcomes was selected to maintain the outcome above the assigned target, while optimal dosing in a population of interest with an unknown target was selected to generate equivalent PK and PKPD outcomes as the typical population. All of the dose optimization methods with commonly used PK and PKPD models and covariates were implemented as an open source freely available Shiny web‐application. The developed pharmacometric method for dose optimization in populations with known and unknown target levels were robust and reproducible, and the implementation of a freely accessible Shiny web‐application ensures widespread use and could be a useful tool for dose optimization in populations of interest.
Robotic Assisted Ultrasound‐Guided Endovascular Stent Implantation in a Vascular Model
Authors: Scheibert Alexandra , Preuss Mark , Osburg Jonas , Ernst Floris , Kleemann Markus , Horn Marco 
Published: November 2024

ABSTRACTBackgroundEndovascular procedures are the preferred method for treating peripheral arterial disease. However, limited imaging options during these procedures, such as X‐rays and contrast media, expose patients and healthcare professionals to potentially harmful radiation. This study introduces a robotic ultrasound system (RUSS) for navigating endovascular procedures in order to reduce radiation and provide additional information.MethodsThe RUSS comprises a seven‐degree‐of‐freedom robotic arm that navigates an ultrasound transducer across a specific region of interest. The system is controlled by a self‐programed software designed to navigate the robotic arm in a methodical and reproducible manner using a foot switch.ResultsAn endovascular surgeon investigated the guidance and visibility of various guidewires and successfully implanted three stents in a vascular leg phantom using the RUSS without further radiation exposure.ConclusionsThe innovative set‐up has several potential applications, including radiation‐free endovascular procedures as well as health screening and diagnostic support in vascular medicine.
Human–River Relationships
Authors: Allan C. , Flint C. G. , Thoms M. C. , Watts R. J. 
Published: November 2024

ABSTRACTRivers and people are tightly coupled. How people relate to rivers dictates their understanding of rivers and approaches to river management. The numerous ways people interact with rivers create complex patterns of social–ecological relationships and interdependencies. Despite this tight coupling, rivers and humans are often studied and managed as separate entities, to the detriment of river environments. Conceptual pluralism is required to move beyond existing practice to avoid irretrievable loss of ways of framing and working with our river environments. The articles in this special issue approach human–river relationships from three perspectives. First, there is a subset that enters the discussions via the human aspects of relationships with rivers, particularly the human frames, metaphors, definitions, or concepts used to reflect on human activities related to rivers. The second subset approaches relationships via the river dimensions, with particular focus on the impacts of human modifications to river ecosystems. Finally, the third subset more fully emphasizes the relationships between humans and rivers. The wide‐ranging dialogue provided in these articles highlights the need for a wider research agenda for rivers that embraces social–ecological systems and other integrative, inclusive ways of understanding. As a collective, these articles advocate the value of creating new river knowledge embedded within a social–ecological context, action, and advocacy.
Randomly Twisted Hypercubes: Between Structure and Randomness
Authors: Benjamini Itai , Dikstein Yotam , Gross Renan , Zhukovskii Maksim 
Published: November 2024

ABSTRACTTwisted hypercubes are generalizations of the Boolean hypercube, obtained by iteratively connecting two instances of a graph by a uniformly random perfect matching. Dudek et al. showed that when the two instances are independent, these graphs have optimal diameter. We study twisted hypercubes in the setting where the instances can have general dependence, and also in the particular case where they are identical. We show that the resultant graph shares properties with random regular graphs, including small diameter, large vertex expansion, a semicircle law for its eigenvalues and no non‐trivial automorphisms. However, in contrast to random regular graphs, twisted hypercubes allow for short routing schemes.
Revisiting the sustainable industrialization paradigm in Africa: Exploring the influence of digitalization
Authors: Ketchoua Germain Stephane , Avenyo Elvis K. , Tregenna Fiona 
Published: November 2024

AbstractThis research contributes to the ongoing discourse surrounding the sustainable industrialization of African nations, a pivotal aspect emphasized by the United Nations within the Sustainable Development Goals. Drawing inspiration from the burgeoning digitalization trends across Africa, this study examines the role of digitalization in mediating the environmental repercussions of industrialization within the 45 African countries spanning the years 2000–2022. The assessment of environmental sustainability is gauged through ecological footprint and biocapacity. Employing the Environmental Kuznets Curve, and the Stochastic Impacts by Regression on Population, Affluence, and Technology framework, empirical analyses leverage the Generalized Method of Moments and the mediation analysis using structural equation modeling to unveil insightful findings. The research findings highlight the detrimental impact of industrialization on ecological health, evidenced by its correlation with an increase in ecological footprint and a decrease in biocapacity. Conversely, digitalization emerges as a positive influence on environmental well‐being. These findings remain consistent across diverse categorizations of digitalization, and ecological balance. Further examination of their interplay reveals a discernible favorable impact on environmental sustainability, with mediation analysis suggesting that digitalization mitigates approximately 4% and 6% of the overall impact of industrialization on ecological footprint and biocapacity, respectively. Additionally, our analysis lends credence to the Environmental Kuznets Curve hypothesis. As a result, it is imperative for governments to incentivize industries to adopt eco‐friendly practices and technologies in order to mitigate their ecological footprint. At the same time, policies that promote digitalization should be encouraged to further enhance environmental quality.
Polymeric Adsorbent for the Effective Removal of Toxic Dyes from Aqueous Solutions: Equilibrium, Kinetic, and Thermodynamic Modeling
Authors: Oter Cigdem , Gokkus Kutalmis , Gur Mahmut , Butun Vural 
Published: November 2024

AbstractThis study investigates the adsorption behavior of anionic (Congo red, Eosin yellow) and cationic (Malachite green) dyes on synthesized TD polymer particles, highlighting the material's potential as an effective adsorbent for industrial wastewater treatment. Key operational parameters, including initial solution's pH, contact time, initial dye concentration, and temperature, were systematically evaluated to determine their influence on adsorption efficiency. The experimental data demonstrated that the Langmuir isotherm provided the best fit for all three dyes, indicating monolayer adsorption with maximum adsorption capacities of 153.8 mg/g for Malachite green, 49.36 mg/g for Congo red, and 227.9 mg/g for Eosin yellow. Kinetic analysis revealed that the adsorption of Malachite green and Congo red followed pseudo‐second‐order kinetics, while Eosin yellow adsorption was better described by the intra‐particle diffusion model. Thermodynamic assessments, including Gibbs free energy (ΔG°), enthalpy (ΔH°), and entropy (ΔS°), confirmed the spontaneous and endothermic nature of the adsorption processes for Malachite green and Eosin yellow, contrasting with the exothermic behavior observed for Congo red. These findings underscore the versatility and effectiveness of TD polymer particles in removing both anionic and cationic dyes from aqueous solutions. Further research could explore material optimization and real‐world applications to broaden their utility in sustainable water treatment strategies.
New Binary Adducts of Panobinostat with Different Carboxylic Acid Based NSAIDs: Structural Analysis and Physicochemical Properties Investigation
Authors: Kenguva Gowtham , Rout Smruti Rekha , Kar Ananya , Giri Lopamudra , Shaikh Tabrez R. , Jadab Madhusmita , Pal Satyanarayan , Dandela Rambabu 
Published: November 2024

AbstractAdoption of multitarget, cost‐effective fixed‐dose medication combinations can help lower the pill load without increasing the risk of adverse events. In this study, three new 1:1 drug‐drug binary solid forms of panobinostat (PNB) and nonsteroidal anti‐inflammatory drugs (NSAIDs) were effectively synthesized by liquid‐assisted grinding and slow evaporation crystallization techniques. The obtained solid forms were extensively characterized by various analytical techniques. The structural investigation revealed that all molecular adducts formed salt with a comparable (10) graph set pattern created by heteromeric interactions formed between PNB and corresponding salt formers. To determine the dissolving behavior of the newly developed adducts, solubility tests were performed at various pH levels (pH 1.2 and pH 7), and the results indicated that the solubility of all forms is increased at pH 7.0, particularly PNB.NIF has a solubility of 0.195 mg/mL, which is seven times higher than the parent drug. Furthermore, PXRD was used to assess the stability of the synthesized adduct at varied temperature and humidity levels and it was found that all the adducts are stable. Based on the findings, we hope that the newly found PNB drug‐drug binary adducts have possible potential to broaden the use of drug combinations without changing the chemical structures.
MoS2–CdS Composite Photocatalyst for Dye Degradation: Enhanced Apparent Quantum Yield and Reduced Energy Consumption
Authors: Ghosh Susanta , Pal Tanusri , Ghosh Surajit 
Published: November 2024

AbstractThis study investigates the visible light‐assisted photocatalytic degradation of rhodamine B (Rh B) dye using MoS2–CdS nanocomposite. Two crucial operational parameters, illumination time and the weight ratio of MoS2 to CdS, are systematically examined. Approximately, 91.9% of Rh B solution with a concentration of 10 mg/L is degraded by the MoS2–CdS photocatalyst under 60 min of illumination, with a photocatalyst dosage of 0.5 g/L. The results are consistent with a pseudo‐first‐order kinetic model, wherein the degradation rate constant of CdS increases fourfold after amalgamation with MoS2. The formation of the composite with MoS2 results in 1.72 times increase in the apparent quantum yield and 3.15 times decrease in the electrical energy consumption per order of CdS nanorods under similar experimental conditions. The investigation also comprehensively explores the reactive species responsible for Rh B degradation under visible light in the presence of MoS2–CdS photocatalyst. This analysis confirms that both hydroxyl and superoxide anion radicals play a dominant role in Rh B degradation. These findings underscore the potential practical applications of MoS2–CdS nanorods in eco‐friendly water treatment technologies, offering efficient and sustainable solutions to contemporary environmental challenges.
Intermolecular Ipso Aromatic Nucleophilic Substitution of Electron‐Deficient Aryl Sulfonyl Chlorides
Authors: Mondal Sandip , Roy Sayanta , Sikdar Asmita , Bodar Angel , Paul Ankita , Mandal Bhubaneswar 
Published: November 2024

AbstractA mild and efficient approach is described for generating substitution products of electron‐deficient benzenesulfonyl chlorides via intermolecular ipso aromatic nucleophilic substitution reaction. Various amines and thiols effectively undergo a transition‐metal‐free coupling process, leading to diaryl or arylalkyl amines and thioethers with the formation of C─N and C─S bonds. The regioselective attack of N‐nucleophiles produces sulfonamides in the absence of a base. This reaction generates the Smiles rearrangement products. However, a series of mechanistic investigations point toward the intermolecular pathway in contrast to the intramolecular ipso substitution, known as Smiles rearrangement.
The Influence of Dye Stimulation on Etched TiO2/ENR/PVC for Elevating Photocatalytic Activity and Photoelectrochemical Properties
Authors: Hamzah Siti Raihan , Rosli Muhammad Afiq , Muhamad Nur Aien , Natar Nadiah Sabihah , Ghani Nureel Imanina Abdul , Ramli Azliana. , Azami Mohammad Saifulddin , Ishak Mohd Azlan Mohd , Nordin Razif , Ismail Khudzir , Nawawi Wan Izhan 
Published: November 2024

AbstractThe application of polymer blends such as epoxidized natural rubber (ENR) and polyvinyl chloride (PVC) in immobilizing titanium dioxide (TiO2) photocatalysts has enticed many researchers. However, the presence of polymer limits the photocatalytic activity by hindering the surface‐active site of the immobilized TiO2. In this study, photoetching treatment with the presence of dye was successfully applied on the immobilized TiO2/ENR/PVC (TEP) to enhance the photocatalytic and photoelectrochemical (PEC) performance. Priorly, a dip coating technique was used to immobilize the TEP. The dye photoetching treatment was performed for several cycles to determine the reusability of the immobilized TEP. Furthermore, it demonstrated a significant enhancement of photocatalytic activity at which the best performance with the pseudo‐first‐order rate constant, k value of 0.1483 min−1 at the 13th cycle. The nonetched, photoetched TEP without dye and dye photoetched TEP have been characterized by scanning electron microscopy (SEM), Brunauer–Emmett–Teller (BET), X‐ray diffraction (XRD), thermal gravimetric analysis (TGA), and PEC. It is believed that the dye photoetched TEP will produce a good photocatalytic activity and PEC performance due to the presence of dye stimulant during the photoetching treatment.
Supramolecular Polymerization of Pseudo[2]rotaxanes Formation of per‐Imidazole Pillar[5]arene‐based Host–Guest Complexations and Halogen Bonding Interactions
Authors: Li Zhengxiang , Cheng Channi , Wang Kaixuan , Zhao Dezhi , Meng Qingguo , Han Chengyou 
Published: November 2024

AbstractIn this study, we reported the construction of 3D supramolecular polymeric networks using per‐imidazole pillar[5]arene (DIMP5) as a host and 1,4‐diiodotetrafluorobenzene (L) as a halogen bond donor in chloroform. The supramolecular polymerization process was characterized by 1H NMR, 19F NMR spectroscopy, and X‐ray single crystal analysis. The C─I⋯N distance (2.78 Å) and C─I⋯N angle (177°) clearly indicated the formation of halogen bonds in the crystal structure. Meanwhile, by introducing adiponitrile (G) as the guest, a supramolecular polymerization of pseudo[2]rotaxanes was also prepared, which was driven by DIMP5‐based host–guest complexations and halogen bonding interactions.
A Single‐Crystal Antimony Trioxide Dielectric for 2D Field‐Effect Transistors
Authors: Wang Dainan , Dong Weikang , Wang Ping , Hu Qingmei , Li Dian , Lv Lu , Yang Yang , Jia Lin , Na Rui , Zheng Shoujun , Miao Jinshui , Sun Hui , Xiong Yan , Zhou Jiadong 
Published: November 2024

AbstractThe remarkable potential of two‐dimensional (2D) materials in sustaining Moore's law has sparked a research frenzy. Extensive efforts have been made in the research of utilizing 2D semiconductors as channel materials in field‐effect transistors. However, the next generation of integrated devices requires the integration of gate dielectrics with wider bandgaps and higher dielectric constants. Here, insulating α‐Sb2O3 single‐crystal nanosheets are synthesized by one‐step chemical vapor deposition method. Importantly, the α‐Sb2O3 single‐crystal dielectric exhibits a high dielectric constant of 11.8 and a wide bandgap of 3.78 eV. Besides, the atomically smooth interface between α‐Sb2O3 and MoS2 enables the fabrication of dual‐gated field‐effect transistors with the top gate dielectric of α‐Sb2O3 nanosheets. The field‐effect transistors exhibit a switching ratio of exceeding 108, which achieves the manipulation of field‐effect transistors by using 2D dielectric materials. These results hold significant implications for optimizing the performances of 2D devices and innovating microelectronics.
Sodium‐Rich, Co‐Ni‐Free P2‐Layered Manganese Oxide Cathodes for Sodium‐Ion Batteries
Authors: Zulkifli  , Sambandam Balaji , Fahri Ahmad Nurul , Lestari Kiki Rezki , Lee Seunggyeong , Kim Jaekook 
Published: November 2024

AbstractThe rapid capacity loss attributed to irreversible phase reactions and structural instability has consistently affected the development of P2‐layered cathode materials. Moreover, the introduction of costly elements such as single or multiple dopants has failed to resolve the sustainability challenges in designing an optimal Mn‐based layered oxide cathode. This study proposes a Co‐Ni‐free, poly‐elemental doping strategy (Li, Mg, and Cu) combined with high sodium content for an Mn‐based P2‐layered cathode designed for Na+ ion storage. In situ X‐ray diffraction analysis confirms the absence of P2 – O2 phase transitions during cycling for both NLMMC87 (Na0.87Li0.1Mg0.1Mn0.7Cu0.1O2) and NLMMC77 (Na0.77Li0.1Mg0.1Mn0.7Cu0.1O2). This can be attributed to the co‐substitution of the electronegative Cu element and the stabilizing dopants Li and Mg, which suppress oxygen evolution. Simultaneously, the high sodium content within the host structure promotes high reversible capacity, enhances structural stability, and minimizes internal stress due to volume changes. Moreover, NLMMC87 demonstrates a reversible capacity of 167.9 mA h g−1 at 0.1 C (97% Coulombic efficiency) and maintains excellent stability across various current rates. Further investigations into the practical application of NLMMC87 in a sodium full cell will be a critical step toward realizing an ideal cathode for sodium‐ion batteries.
Fundamentals of Flexoelectricity, Materials and Emerging Opportunities Toward Strain‐Driven Nanocatalysts
Authors: Kołodziej Mieszko , Ojha Niwesh , Budziałowski Michał , Załęski Karol , Fina Ignasi , Mishra Yogendra Kumar , Pant Kamal Kishore , Coy Emerson 
Published: November 2024

AbstractFlexoelectricity, an intrinsic property observed in materials under nonuniform deformation, entails a coupling between polarization and strain gradients. Recent catalyst advancements have reignited interest in flexoelectricity, particularly at the nanoscale, where pronounced strain gradients promote robust flexoelectric effects. This paper comprehensively examines flexoelectricity, encompassing methodologies for precise measurement, elucidating its distinctions from related phenomena, and exploring its potential applications in augmenting catalytic properties. So far, the greatest potentials are based on lead strontium titanate (PST) and other metallic titanates such as titania (TiO2), strontium titanate (STO), barium strontium titanate (BST) sulfates (MoS2, ZnS) and halide perovskites (with archetype XPbI3). This review explores the promise of flexoelectric properties in addressing material and photocatalytic challenges, such as charge carrier recombination and ineffective surface charge separation. Additionally, it sheds light on the synergy with emerging paradigms like photo‐flexo catalysis and synergistic flexo‐piezo catalysis, specifically focusing on selective chemical transformations like green hydrogen production. Current limitations related to the usage of photoflexoelectricity for photocatalysis are mostly the stability of the used substance (susceptibility to photodegradation) or the voltage values, which represent the inferior potential for specific practical applications. This work underscores the indispensable role of flexoelectricity in catalysis and its capacity to steer future research and technological advancement.
Comprehensive and Robust Anti‐Jamming Dual‐Electrode Pair Sensor
Authors: Chen Yanlin , Feng Tangfeng , Li Changfeng , Qin Faxiang 
Published: November 2024

AbstractCapacitive flexible sensors often encounter instability caused by temperature fluctuations, electromagnetic interference, stray capacitance effects, and signal noise induced by ubiquitous vibrations. The challenge lies in achieving comprehensive anti‐jamming abilities while preserving a simplistic structure and manufacturing process. To tackle this dilemma, a straightforward and effective design is utilized to achieve comprehensive and robust anti‐jamming properties in capacitive sensors. Electrospinning thermoplastic polyurethane (TPU) fiber mats soak with ionic liquid (IL) to create a co‐continuous structure (TPU@IL) with high ionic conductivity and dielectric constant, which acts as the sensing units. The sensing mechanism of the TPU@IL with multiple electrode pairs encapsulated by polyethylene terephthalate (PET) is systematically elucidated. The optimal dual‐electrode pair design for capacitive and resistive sensors, which have different sensitivities to temperature and stress, simultaneous realizes temperature‐stress dual‐mode sensing. Remarkably, the sensitivity curve of the TPU@IL/PET capacitive sensor exhibits an intriguing rarely reported S‐shape with an adjustable step stress point. No liquid leakage even during extensive stress–strain cycling (>4000 cycles). Despite a slight compromise in sensitivity and response time, the TPU@IL/PET sensor demonstrates exceptional electromechanical stability, reliability, and powerful anti‐jamming abilities against various interferences. A simple yet innovative sensor design enhances the performance and applicability of capacitive sensors in challenging environments.