bluuebunny/crossref_metadata_2025_split huggingface dataset:
An Improved Freight Transportation Planning System for Less‐Than‐Truckload Operations of a Third‐Party Logistics Carrier
Authors: Saka Onur Can , Salman F. Sibel 
Published: December 2024

ABSTRACTLess‐than‐truckload (LTL) transportation is a widely used shipping modality within the logistics industry, facilitating the movement of loads insufficient in size to occupy the entirety of a truck's capacity. Drawing on the real‐life problem of a third‐party logistics (3PL) carrier, which navigates an expansive transportation network and unpredictable demand patterns, we propose a centralized planning approach for LTL transportation, taking advantage of consolidation opportunities at cross‐dock hubs to minimize long‐term freight costs while ensuring on‐time delivery. We present an integer linear programming (ILP) formulation to generate a multi‐day plan with known demands and a daily planning problem (DPP) model to be solved daily, emulating the available order information in a real planning scenario. DPP optimizes truck routes and loading plans, incorporating a penalty cost for postponed transportation requests. We devise a novel multi‐stage matheuristic integrating geographical decomposition with tractable integer programming models and column generation‐based heuristics. With this approach, the DPP is solved in fewer than 2 h of run‐time for real problem instances with as high as 1400 transportation orders. We benchmark our results against a baseline heuristic that mirrors the firm's existing planning approach through a multi‐period simulation. Our comparative evaluations reveal a noteworthy 7.8% improvement in long‐term freight costs, concurrently maintaining adherence to the 98% on‐time delivery target.
Robust Error Estimates for Second‐Order Stabilization Finite Element Method for Navier–Stokes Equations With Small Viscosity and Nonsmooth Initial Data
Authors: Yang Shuo , Wang Wansheng , Jin Chengyu 
Published: December 2024

ABSTRACTIn this article, we study the fully discrete finite element approximation to the two‐dimensional Navier–Stokes equations with a small viscosity coefficient and initial data by using semi‐implicit two‐step backward differentiation formulae (BDF2) method with variable step‐sizes and grad‐div stabilization. The variable step sizes allow us to take special viscosity‐dependent, locally refined time step sizes and thus prove that the variable step‐size BDF2 method can achieve second‐order convergence in time. By adding the grad‐div stabilization, we obtain a robust, fully discrete error bound in which the constants reduce dependence on inverse powers of the viscosity. Numerical results illustrate the effectiveness of the proposed method for such types of Navier–Stokes equations.
Butterfly Cartilage Inlay Technique for Repairing Medium‐to‐Large‐Sized Tympanic Membrane Perforations
Authors: Yun Ji Min , Kim Dachan , Nam Ju Yun , Son Eun Jin , Moon In Seok , Bae Seong Hoon 
Published: December 2024

AbstractObjectiveThe butterfly cartilage inlay technique was originally developed for repairing small tympanic membrane (TM) perforations but is now increasingly used for repairing large TM perforations. Although studies have evaluated the effectiveness of butterfly tympanoplasty for repairing medium‐to‐large‐sized TM perforations, no study has compared its effectiveness with that of the conventional underlay cartilage technique. Therefore, we aimed to evaluate the effectiveness of butterfly tympanoplasty for repairing medium‐to‐large‐sized TM perforations compared with that of the conventional underlay cartilage.Study DesignRetrospective chart review.SettingThis retrospective study analyzed patients treated for medium‐to‐large‐sized TM perforations at a tertiary medical center between January 2017 and July 2024.MethodsWe compared the outcomes of butterfly cartilage tympanoplasty with those of the conventional underlay technique, focusing on graft success rate, postoperative hearing outcomes, perioperative complications, and operating time. TM perforation sizes were precisely measured using the ImageJ software.ResultsAmong a total of 52 patients, 28 underwent butterfly tympanoplasty and 24 underwent underlay tympanoplasty. Both techniques showed comparable graft success rates (butterfly technique, 92.9%; underlay technique, 83.3%) and minimal perioperative complications. The butterfly technique had a significantly shorter operating time compared with that of underlay tympanoplasty and was performed under local anesthesia. Both groups showed a significant postoperative air‐bone gap (ABG) reduction, with no significant difference in the ABG improvement.ConclusionThe butterfly technique is effective for medium‐to‐large‐sized TM perforations, offering comparable outcomes to the conventional underlay technique, with the advantages of reduced operating time and the use of only local anesthesia.
Preparation of isocyanate functionalized graphene oxide/thermoplastic polyurethane elastomer nanocomposites and their antistatic properties
Authors: Pang Jiahong , Zhong Jiachun , Yang Yuhao , Yang Kaijie , Yue Mengjie , Pu Zejun , Wu Fang , Yu Dayang , Zheng Pan 
Published: December 2024

AbstractGraphene oxide (GO) was functionalized with 4, 4‐diphenylmethane diisocyanate (MDI), to obtain the graphene oxide (GO‐MDI) with isocyanate group (NCO). The thermoplastic polyurethane elastomers (TPU)/GO composites with antistatic properties were synthesized by in‐situ polymerization with polycarbonate diol (PCDL), MDI and GO‐MDI as raw materials. The surface resistance of the material was tested, revealing that the surface resistance of the material was reduced from more than 1 × 1012 Ω to 6.67 × 109 Ω when the GO addition was only 0.25 wt%. With the increase of GO addition, the surface resistance showed a trend of continuous decrease, and, it dropped to 3.33 × 107 Ω when the GO content was 1 wt%, which significantly improved its antistatic performance. The addition of GO not only improved the antistatic ability of the material, but also enhanced its mechanical and thermal properties. Especially for the tensile strength and elongation at break, when the amount of graphene oxide was 0.5 wt%, the tensile strength and elongation at break of TPU were 60% and 16% higher than that of pure TPU, respectively. Although the tensile strength and elongation at break decreased when GO addition exceeded 0.5 wt%, they were still higher than that of pure TPU. The glass transition temperature and thermal decomposition temperature of the material increased with the increase of GO addition, and the maximum increase was 1–7 °C. The energy storage modulus (E′) at low temperatures increased from 1848 MPa of pure TPU to 2353 MPa of GO 1 wt% GO was added.Highlights
The TPU/GO composites with static resistance were synthesized by the in‐situ polymerization of MDI grafted onto GO tablets.
The surface resistance of the TPU/GO was reduced from 1 × 1012 Ω to 6.67 × 109 Ω when 0.25 wt% GO was added, and to 3.33 × 107 Ω when 1 wt% GO was added. The antistatic properties of TPU were effectively improved.
The tensile strength of TPU/GO reached 63.13 MPa when GO content was 0.5 wt%, which is 23.66 MPa higher than that of pure TPU. The elongation at break is increased by 105.1%.
The thermal performance of TPU/GO was improved with the increase of GO content, while both the Tg and Td5% of TPU/GO increased by 1–7 °C.
At the same temperature, the E′ of TPU/GO with 1 wt% GO addition reached 2353 MPa, which is 505 MPa higher than that (1848 MPa) of pure TPU.
Evaluation of methotrexate Pharmacogenomic variation to predict acute neurotoxicity in children with acute lymphoblastic leukemia
Authors: Harris Rachel D. , Taylor Olga A. , Gramatges M. Monica , Hughes Amy E. , Zobeck Mark , Pruitt Sandi , Bernhardt M. Brooke , Chavana Ashley , Huynh Van , Ludwig Kathleen , Klesse Laura , Heym Kenneth , Griffin Timothy , Erana Rodrigo , Bernini Juan Carlos , Choi Ashley , Ohno Yuu , Richard Melissa A. , Morrison Alanna C. , Chen Han , Yu Bing , Lupo Philip J. , Rabin Karen , Scheurer Michael E. , Brown Austin L. 
Published: December 2024

AbstractBackgroundMethotrexate is an important component of curative therapy in childhood acute lymphoblastic leukemia (ALL), but the role of genetic variation influencing methotrexate clearance and transport in toxicity susceptibility in children with ALL is not well established. Therefore, we evaluated the association between suspected methotrexate pharmacogenomic variants and methotrexate‐related neurotoxicity.MethodsThis study included children (aged 2–20 years) diagnosed with ALL (2005–2019) at six treatment centers in the southwest United States. Clinical information was abstracted from medical records. Suspected neurotoxic events occurring within 21 days of intravenous and/or intrathecal methotrexate delivered between the end of induction and start of maintenance therapy were independently reviewed by at least two pediatric oncologists. Germline DNA was genotyped and 97 methotrexate pharmacogenomic variants of interest with at least grade 3 evidence were identified using the Pharmacogenomics Knowledge Base. Associations between variants and neurotoxicity were assessed by logistic regression. Data were randomly split (80/20) and random forest was constructed to estimate the ability of the variants to correctly classify neurotoxicity.ResultsOf the 763 patients included in the study, 8.2% (n = 63) developed methotrexate‐associated neurotoxicity. In logistic models, none of the 97 available pharmacogenomic variants reached adjusted statistical significance. However, two variants, rs17222723 (odds ratio [OR] = 2.83 [ref. = T allele], 95% confidence interval [CI]: 1.20–6.15) in ABCC2 and rs1045642 (OR = 0.66 [ref. = minor A allele], 95% CI: 0.44–0.98) in ABCB1, were nominally associated (p‐value < 0.05) with neurotoxicity susceptibility. The addition of pharmacogenomic variants did not improve the predictive performance of random forest model (AUC = 0.73) compared to clinical information alone (AUC = 0.74).ConclusionOverall, our results suggest that associations between neurotoxicity susceptibility and methotrexate pharmacogenomic variants are generally modest and these variants do not significantly improve neurotoxicity risk stratification among children with ALL.
Integrative Modeling in the Age of Machine Learning: A Summary of HADDOCK Strategies in CAPRI Rounds 47–55
Authors: Reys Victor , Giulini Marco , Cojocaru Vlad , Engel Anna , Xu Xiaotong , Roel‐Touris Jorge , Geng Cunliang , Ambrosetti Francesco , Jiménez‐García Brian , Jandova Zuzana , Koukos Panagiotis I. , van Noort Charlotte , Teixeira João M. C. , van Keulen Siri C. , Réau Manon , Honorato Rodrigo V. , Bonvin Alexandre M. J. J. 
Published: December 2024

ABSTRACTThe HADDOCK team participated in CAPRI rounds 47–55 as server, manual predictor, and scorers. Throughout these CAPRI rounds, we used a plethora of computational strategies to predict the structure of protein complexes. Of the 10 targets comprising 24 interfaces, we achieved acceptable or better models for 3 targets in the human category and 1 in the server category. Our performance in the scoring challenge was slightly better, with our simple scoring protocol being the only one capable of identifying an acceptable model for Target 234. This result highlights the robustness of the simple, fully physics‐based HADDOCK scoring function, especially when applied to highly flexible antibody–antigen complexes. Inspired by the significant advances in machine learning for structural biology and the dramatic improvement in our success rates after the public release of Alphafold2, we identify the integration of classical approaches like HADDOCK with AI‐driven structure prediction methods as a key strategy for improving the accuracy of model generation and scoring.
Spectroscopic, DFT, In Silico, and Estimation of Biological Activity of 2,4‐Dichloro‐6,7‐Dimethoxyquinazoline as a Potential Anti‐Alzheimer's Disease Therapeutic Agent
Authors: Asokan Karthikeyan , Sivaraman Sumathi , Nallasamy Karthik , Subbiah Jeyavijayan , Paranthaman Selvarengan 
Published: December 2024

ABSTRACTAlzheimer's disease (AD) is a chronic neurodegenerative disorder characterized by progressive cognitive and behavioral decline. In this study, 2,4‐dichloro‐6,7‐dimethoxyquinazoline (DCDQ) was extensively analyzed using a combination of spectroscopic and computational approaches. Geometric parameters and vibrational modes were computed using DFT/B3LYP/6‐311++G(d,p), and experimental FT‐IR, FT‐Raman, and UV–vis spectrum confirmed the compound's structural properties. Time‐dependent DFT (TD‐DFT) calculations provided insights into the electronic structure, including HOMO‐LUMO energies and global reactivity descriptors. Molecular electrostatic potential (MEP) analysis and Mulliken population studies identified reactive sites and bonding characteristics, while NBO analysis revealed significant hyperconjugative interactions contributing to stability. Advanced topological analyses (ELF, LOL, NCI, and RDG) and QTAIM studies were performed using Multiwfn software to explore the compound's electron density distribution. Biological relevance was established through molecular docking studies, which highlighted a strong binding affinity of DCDQ with the 4EY7 protein (binding energy: −8.2 kcal/mol), suggesting its potential as a potent acetylcholinesterase (AChE) inhibitor. Molecular dynamics simulations further validated the stability of the protein‐ligand interaction. ADMET predictions also supported favorable pharmacokinetic and safety profiles of DCDQ. These findings collectively demonstrate the potential of DCDQ as a promising lead compound for the treatment of Alzheimer's disease, offering a solid foundation for future therapeutic development.
Highly Efficient Sunlight‐Driven CO2 Hydrogenation to Methanol Over NiZn Intermetallic Catalysts Under Atmospheric Pressure
Authors: Han Linjia , Meng Fanqi , Bai Xianhua , Wu Qixuan , Luo Yanhong , Shi Jiangjian , Li Yaguang , Li Dongmei , Meng Qingbo 
Published: December 2024

AbstractThe synthesis of solar methanol through direct carbon dioxide (CO2) hydrogenation using solar energy is of great importance in advancing a sustainable energy economy. In this study, a non‐precious NiZn intermetallic/ZnO catalyst (NxZy) is reported to catalyze the hydrogenation of CO2 to methanol using sunlight irradiation (≤ 1 sun). The NiZn/ZnO interface is identified as the active site to stabilize the key intermediates of HxCO*. At ambient pressure, the N1Z2 catalyst demonstrates a methanol production rate of 127.5 µmol g−1 h−1 from solar‐driven CO2 hydrogenation, with a remarkable 100% selectivity toward methanol in the total organic products. Notably, this production rate stands as the highest record for photothermic CO2 hydrogenation to methanol in continuous‐flow reactors with sunlight as the only requisite energy input. This discovery not only paves the way for the development of novel catalysts for CO2 hydrogenation to methanol but also marks a significant stride toward full solar‐driven chemical energy storage.
Covalent Organic Frameworks and 2D Materials Hybrids: Synthesis Strategies, Properties Enhancements, and Future Directions
Authors: Valentini Cataldo , Montes‐García Verónica , Pakulski Dawid , Samorì Paolo , Ciesielski Artur 
Published: December 2024

AbstractCovalent organic frameworks (COFs) are highly porous, thermally and chemically stable organic polymers. Their high porosity, crystallinity, and adjustable properties make them suitable for numerous applications. However, COFs encounter critical challenges, such as their difficult processability, self‐stacking propensity, low electrical conductivity, pore blockage which limits their ionic conductivity, and high recombination rates of photoinduced electrons and holes. To overcome these issues, the hybridization of COFs with 2D materials (2DMs) has proven to be an effective strategy. 2DMs including graphene‐like materials, transition metal dichalcogenides, and MXenes are particularly advantageous because of their unique physicochemical properties, such as exceptional electrical and optical characteristics, and mechanical resilience. Over the past decade, significant research efforts have been focused on hybrid 2DMs‐COFs materials. These hybrids leverage the strengths of both materials, making them suitable for advanced applications. This Review highlights the latest advancements in 2DM‐COF hybrids, examining the physicochemical strengths and weaknesses of the pristine materials, together with the synergistic benefits of their hybridization. Moreover, it emphasizes their most remarkable applications in chemical sensing, catalysis, energy storage, adsorption and filtration, and as anticorrosion agents. Finally, it discusses future challenges and opportunities in the development of 2DM‐COFs for new disruptive technologies.
Ionic Liquid Top Surface Engineering: In Situ GIWAXS Insights Into 1D/3D Heterojunction Perovskite Formation
Authors: Wang Taomiao , Wang Fei , Sun Yonggui , Ma Jing , Liang Xiao , Zhou Xianfang , Sun Xiaokang , Li Qiannan , Li Yongjun , Duan Dawei , Zhu Quanyao , Yang Chunming , Li Gang , Hu Hanlin 
Published: December 2024

AbstractLow‐dimensional perovskites have been demonstrated repeatedly to improve the performance of perovskite photovoltaic devices in both light‐to‐electricity conversion efficiency and device durability. In this work, the ionic liquid (IL) 1‐ethyl‐3‐methylimidazolium hydrogen sulfate (EMIMHSO4) is innovatively introduced as a capping layer, which interacts with the residual PbI2 on the 3D perovskite top surface to generate the 1D perovskite, EMIMPbI3. By adjusting the concentration of the IL, 1D perovskite formations with distinct morphologies is achieved. Time‐resolved GIWAXS studies allows to track the formation process of 1D perovskite on the 3D perovskite top surface. Moreover, GIWAXS at varying angles provide insights into the IL's role in the management of PbI2 distribution. Further analyses, including in situ PL and ICP‐MS, demonstrates that the 1D perovskite layer effectively enhances the stability of the final 3D perovskite. This stabilization, combines with defect passivation of the 1D perovskite and its effective management of residual PbI2, enables the 1D/3D device to achieve a PCE of 25.01%, a marked improvement over the pristine 3D device. Additionally, the 1D/3D device displays superior long‐term durability, retaining 94% of its initial PCE after 2000 h in a nitrogen atmosphere, while the 3D device maintains only 66% of its initial PCE.
Global Prevalence and Subtype Distribution of Blastocystis sp. in Rodent Populations: A Systematic Review and Meta‐Analysis
Authors: Farzam Amir , Karampour Amin , Nazem‐Sadati Seyedeh‐Sara , Sadat‐Madani Parisa , Asghari Ali 
Published: December 2024

AbstractBackgroundThe present systematic review and meta‐analysis aimed to gather and analyse global data on the prevalence, subtypes (STs) distribution and zoonotic potential of Blastocystis sp. in rodents.MethodsA systematic literature search was performed across multiple databases (PubMed, Scopus, Web of Science and ProQuest) for studies published by 23 July 2024. The analysis included 34 studies/78 datasets, comprising 5661 samples from various rodent species across 15 countries. Statistical analyses were performed using comprehensive meta‐analysis (CMA) software, employing a random‐effects model to estimate pooled prevalence and 95% confidence intervals (CIs) and the I2 index for assessing heterogeneity.ResultsThis review found that 16% (95% CI: 12.6%–20.2%) of rodents worldwide were infected with Blastocystis sp. Voles and squirrels exhibited the highest infection rates at 29.8% (95% CI: 14.7%–51%) and 28.8% (95% CI: 14.4%–49.2%), whereas civets and porcupines had the lowest rates at 9.5% (95% CI: 6.6%–13.6%) and 7.1% (95% CI: 3.3%–14.7%), respectively. The findings indicated that rodents can host various Blastocystis sp. STs (ST1–ST8, ST10, ST13, ST15, ST17), with several (ST1–ST8 and ST10) having zoonotic potential. Globally, ST4, ST5, ST1 and ST3 were the most commonly reported STs in rodents. China and the UK showed the highest ST diversity in rodents, with 10 (ST1‐ST7, ST10, ST13, ST17) and 7 (ST1‐ST5, ST10, ST15) distinct STs, respectively. ST6, ST7 and ST13 were unique to China, whereas ST15 was found only in the United Kingdom. Squirrels, rats, mice and voles had the highest ST diversity of Blastocystis sp., with 8, 7, 5 and 5 distinct STs, respectively. Notably, ST6 and ST13 were unique to squirrels, ST7 only appeared in rats, and ST15 was found only in voles. Most ST1, ST3–ST5 and ST17 came from Asia. ST6, ST7 and ST13 were also isolated there, whereas ST15 was only found in Europe. ST17 was reported in Africa, ST4 and ST17 in North America, and ST1–ST3 and ST8 in South America.ConclusionsThis review emphasizes the widespread presence of Blastocystis sp. in rodent populations globally, underscoring the need for continued surveillance and research into its zoonotic potential.
Water Services. Circular Integrated Management as a Management Strategy
Authors: Cardoso‐Gonçalves Jorge , Tentúgal‐Valente José , Tavares Diana 
Published: December 2024

ABSTRACTThe commitment to new solutions, the preservation of good basic practices, the safeguarding of people and goods, the valorization of water resources, the promotion of efficient building solutions, and the sustainability of public spaces are suggested as aspects that must appear in an integrated vision of the water infrastructure management.According to a holistic view of the management of these infrastructures, operational gains could be channeled, circularly, to investments in innovative solutions. This change must be carried out in the sense of efficiency, environmental sustainability, and circular management of the urban water cycle.The methodology of circular integrated management (CIM) is presented, which consists of an integrated management strategy for water supply and wastewater and rainwater drainage, also considering the management of solid waste and urban space, in a common model. The production of energy in water supply networks, in water treatment plants (WTP) and in wastewater treatment plants (WWTP), and the recovery of treatment residues in WTP and WWTP are also included in this common strategy.