bluuebunny/crossref_metadata_2025_split huggingface dataset:
On the adaptive solution of phase‐field problems with A‐stable explicit last‐stage diagonally implicit Runge–Kutta (ELDIRK) methods
Authors: Westermann Hendrik , Mahnken Rolf 
Published: September 2024

AbstractRunge–Kutta algorithms with adaptive step size control provide reliable tools for the solution of initial value problems with diagonally implicit Runge‐Kutta (DIRK) methods as the most common approach. In this contribution, the new low‐order explicit last‐stage diagonally implicit Runge–Kutta (ELDIRK) methods are investigated, combining implicit schemes with an additional explicit evaluation as an explicit last stage. This results in Butcher tableaus with two solutions of different convergence orders suitable for embedded methods, where the higher‐order solution is achieved by additional explicit evaluations. Thus, the iterative solution of non‐linear systems is omitted for the additional stage, presenting a major reduction in computational cost for the determination of a local error estimate. The key contribution is the application of the novel Butcher tableaux to phase‐field problems, solved with the finite‐element method, leading to substantial numerical investigations with an efficient approach for DIRK schemes. The most important aspects are the investigations of stability properties which lead to the novel class of A‐stable ELDIRK methods. In accordance, the study of the convergence orders is presented. A local error estimator is presented, such that adaptive step size control for the new low‐order embedded schemes based on an empirical approach for error estimation is achieved. A suitable parallel algorithm is presented with conclusive two‐dimensional phase‐field simulations based on a Kobayashi‐Warren‐Carter model. The higher‐order convergence suggested by the novel schemes is confirmed, and their effective results are demonstrated, resulting in a valuable semi‐explicit addition to the family of Runge–Kutta time integration schemes.
An automatic simulation pipeline for coupled simulations of acoustic damping materials
Authors: Radtke Lars , Marter Paul , Eisenträger Sascha , Juhre Daniel , Düster Alexander 
Published: September 2024

AbstractFoamed materials are widely used to reduce noise due to their comparably good acoustic damping behavior. However, out of a large variety of these materials a suitable candidate has to be identified for each application. This is a challenging process that is typically guided by experiments and experience. While numerical simulations could support these experiments and reduce the effort to a great extent, no suitable discretization approach has yet been established that can fully capture the complex geometry of the foam. A fully resolved model is desirable in order to yield reliable predictions that can then be used to establish homogenized models. We established a monolithic coupling approach based on the finite cell method (FCM) that realizes a vibroacoustic simulation in this sense. The fluid and the structure domain are discretized by Cartesian grids and the geometry defined based on computed tomography scans is accounted for during the quadrature of the weak form. Our simulation in the time domain makes use of explicit time marching schemes and is therefore limited by a critical time step size. This is known to be arbitrarily low for discretizations with the FCM containing cells with arbitrarily small support. As a remedy against this we use the classical ‐stabilization technique and investigate its potentials and limitations.
A volume‐averaging and stochastic turbulence modeling framework for homogeneous roughness‐induced drag in turbulent flows
Authors: Medina Méndez Juan A. , Parra Lafuente Adrián , Schmidt Heiko 
Published: September 2024

AbstractThe goal of this work is the formulation of a model for the parameterization of homogeneous roughness‐induced drag in turbulent flow simulations. We characterize rough surfaces using their surface‐area moments of roughness‐peaks. Additionally, we consider a probabilistic self‐similar power law distribution for the roughness heights, in such a way that an assumed set of discrete roughness elements can behave as a probabilistic fractal set. Upon these assumptions, the surface characterization is complete and yields wall‐normal profiles of porosity, average roughness element diameter, and equivalent pore diameter of the roughness affected porous flow. The profiles are supplied to a (pore‐based) Reynolds number and porosity‐based drag parameterization for staggered cylinder arrays available in the literature, as well as a one‐dimensional map‐based turbulence model, the one‐dimensional turbulence (ODT) model. The purpose of the latter is a way to provide the missing effects of the equivalent dispersion tensor in the porous flow close to the rough surface, as well as that of the nonlinear turbulent transport away from the wall. Simulations are then carried out in order to evaluate the effects of two different rough surfaces on a turbulent channel flow, comparing results with existing direct numerical simulation (DNS) data. Overall, reasonable agreement is obtained, which suggests that, by using the proposed model, it is possible to model the effects of rough surfaces on wall‐bounded turbulent flows, without the explicit need of the full topological representation of the surface on the numerical domain. To that extent, one clear flow control application for the suggested approach would be that of drag‐based surface optimization.
Cell‐preserving scheme for mechanobiological research on dedifferentiation of chondrocytes
Authors: Lee Hyun , Panitschewski Nikolai , Topol Heiko , Tandale Saurabh , Stoffel Marcus 
Published: September 2024

AbstractIn the present work, we introduce a scheme for efficient mechanobiological research on the dedifferentiation of chondrocytes (CHs) using a deep neural network (DNN) model that does not require sacrificing the cells and thus, saving resources. Cells are a part of active biological systems subjected to physical stimuli such as mechanical loading. Such loading affects cellular processes including proliferation, differentiation, and the interplay with the surrounding environment. CHs are mechanosensitive cells that produce and maintain the cartilaginous matrix that allows cartilage to bear and distribute mechanical loads in joints; their role in cartilage regeneration and treatment of osteoarthritis (OA) has been the focus of research projects. Nevertheless, it remains an open challenge to fully understand the effect of mechanical stimuli on CHs. One of the unresolved mechanobiological behaviors of CHs is dedifferentiation. Dedifferentiation of CHs is the phenomenon where isolated CHs alter their phenotype when cultured in a 2D in vitro environment over passages. While intact, cobblestone‐shaped CHs mainly produce collagen II, dedifferentiated CHs with elongated shapes produce fibroblastic collagen I. This limits the scalability of a promising treatment for OA, called ‘autologous chondrocyte implantation (ACI)’. To overcome this limit, research is being carried out to understand the dedifferentiation mechanism in detail. This proposed scheme is composed of three parts: (i) the cell‐seeded specimens are loaded in a bioreactor system, (ii) an optical microscope is used to obtain the phase‐contrast images of living cells, and (iii) the images are analyzed using a DNN. This scheme provides an efficient tool to analyze the ratio of intact to dedifferentiated CHs while preserving cells on our way to elucidate the effects of mechanical loading on the dedifferentiation of CHs.
Progressive failure analysis of woven and non‐woven CFRP composite/steel bolted joints
Authors: El‐Sisi Alaa El‐Din A. , Salim Hani A. , Gomaa Shady A. , El‐Feky Mohamed H. 
Published: September 2024

AbstractDue to recent advancements in textile fabrication, woven fabric reinforcements are used in composite structures as an alternative to traditional unidirectional fiber reinforcing layups. In this paper, experimental work was performed to study the behavior of multiple bolt‐lapped joints under uniaxial tension. Different bolt numbers, composite layups, and fabric configurations were studied. Single‐ and double‐lap configurations were used to investigate the effect of secondary stresses. It was found that the P‐δ curves of lapped joints exhibit four primary stages: a linear elastic stage, followed by a nonlinear hardening stage, then linear hardening leading up to the peak, and finally a softening stage. For double‐lapped non‐woven joints, the curves encompass only the first three stages; however, for woven composites, the last stage is very small. In addition, among the laminates, the non‐woven laminate sustains the highest normalized failure load, except in the staggered case, where the quasi‐isotropic woven laminate exhibits higher strength. Conversely, the bidirectional woven laminate demonstrates the lowest loads and the highest deformation.Highlights
A study compared bolted joint performance of woven and uni‐based composites.
Lapped joints with different bolt arrangements were experimentally studied.
P‐δ curves showed elastic, nonlinear, linear hardening, and softening stages.
Woven laminates showed higher displacements compared to non‐woven laminates.
Secondary bending induced additional stress with less impact on woven samples.
Bearing failure predominated, with variations in extent of bearing damage.
Copper‐graphene coatings for improving thermal shielding of CFRPs through electrodeposition techniques
Authors: Genna Silvio , Salvi Daniel , Ucciardello Nadia 
Published: September 2024

AbstractToday, carbon fiber reinforced plastics (CFRPs) are materials of interest several industrial sectors because of their mechanical properties and low weight. However, applications in high‐temperature areas are limited because of thermal degradation. Thus, thin coatings acting as thermal shielding and ensuring the upkeep of CFRP structural stiffness are of high interest. This work presents an innovative approach to produce copper/graphene bilayer coatings through electrodeposition and electrophoretic deposition; it consists of laser pre‐treatment of the composite surface to remove the matrix layer exposing the carbon fibers, enabling the subsequent deposition. Bi‐layer graphene/copper coatings exhibit an enhancement in copper electrodeposition efficiency of more than 59% resulting in a 97% stiffness improvement compared to the single layer copper electroplating. All the obtained coatings were able to act as a thermal shield of the CFRPs, reducing the maximum temperature of the composite by more than 60%. In particular, due to the synergistic effect of copper and graphene, the GNPs‐Cu coating achieved the highest maximum temperature reduction (81%). Cross‐sectional analysis indicates severe delamination in uncoated CFRPs, whereas double‐layer coatings maintain structural integrity and prevent delamination even under high‐energy exposure. In addition, the coated composites exhibit a higher electrical conductivity compared to the laser cleaned CFRP, with the GNPs‐Cu coating that obtained a 90% enhancement because of the outstanding electrical properties of copper and graphene.Highlights
The laser cleaning pretreatment allows the electrodepositions on CFRPs.
The GNP‐Cu scenario achieves the highest deposition efficiency.
A 97% stiffness improvement was achieved by GNPs‐Cu scenario.
GNPs‐Cu coatings exhibit the utmost reduction in resistivity (98%).
The GNPs‐Cu coating achieves the highest thermal shielding performance (81%).
Relationship between fundamental motor skills and physical fitness in children with global developmental delay
Authors: Fei Xi , Song Yu , Yan Shuo , Long Xiangwei , Liang Aimin , Wang Ying , Li Hongjuan , Chen Yanjie 
Published: September 2024

ABSTRACTImportanceUnderstanding the significance of motor skills in promoting physical fitness (PF) can offer valuable insights for devising comprehensive intervention and clinical rehabilitation programs for children with global developmental delay (GDD). However, it remains unclear whether fundamental motor skills (FMS) can improve the PF of children with GDD.ObjectiveTo investigate the correlation between FMS and PF in children with GDD.MethodsA total of 180 children with GDD and 180 typically developing (TD) children aged 3–5 years were selected. All participants completed the Gesell Developmental Schedule, FMS, and PF tests at Beijing Children's Hospital between September 2022 and August 2023. Partial correlation and regression analyses were performed to examine the relationship between FMS and PF.ResultsChildren with GDD had significantly lower FMS and PF scores compared to TD children (P < 0.05). No significant differences were found between males and females with GDD in FMS and PF score (P > 0.05). A more severe developmental delay was associated with lower FMS and PF scores. The correlation coefficients between individual FMS items and individual PF items, as well as the total PF score, ranged from 0.20 to 0.56. Regression analysis indicated that manual dexterity (β = 0.241, P = 0.029) and body balance (β = 0.399, P = 0.001) significantly predicted the total PF score.InterpretationIn children with GDD, both FMS and PF are underdeveloped. Focusing on motor skills development is vital for promoting their PF.
The lung in inborn errors of immunity
Authors: Restrepo‐Gualteros Sonia , Nino Gustavo , Gutierrez Maria J. 
Published: September 2024

AbstractThe lungs are integral to immune defense, and inborn errors of immunity (IEI) often manifest as lung disease. Lung complications of IEI can involve the airways, alveolar spaces, interstitium, vasculature, and pleura. Accurate identification of these lung disease patterns requires a thorough clinical history, physical examination, and high‐resolution computed tomography (HRCT), as lung imaging patterns guide further respiratory and immunological evaluations. Respiratory assessment may also include pulmonary function tests, bronchoscopy with bronchoalveolar lavage, and, in some cases, lung biopsy. Additionally, molecular diagnosis of underlying immune defects, typically through comprehensive clinical phenotyping, functional immune studies, and genetic testing, is crucial for informing patient management and guiding targeted therapies. Importantly, given the complexity of IEI, a multidisciplinary approach is necessary. Furthermore, ongoing research is required to refine therapies and improve outcomes for lung complications.
Chest wall subcutaneous mass leading to the diagnosis of pericostal tuberculosis
Authors: Kajie Shimpei , Nakamura Kentaro , Moriya Tomohiro , Ogata Tomoyuki , Yamashita Takaaki 
Published: September 2024

AbstractWhen diagnosing a chest wall mass, even in the absence of pulmonary lesions, it is crucial to consider pericostal tuberculosis as a differential diagnosis. Attention must be paid to the characteristic findings on contrast‐enhanced computed tomography, such as central low attenuation, peripheral rim enhancement of soft tissue, and pleural involvement.
Do ICT and green technology matter in sustainable development goals?
Authors: Balsalobre‐Lorente Daniel , Nur Tugba , Topaloglu Emre E. , Pilař Ladislav 
Published: September 2024

AbstractThe desire for development in developed and developing countries has caused difficulties in realizing environmental goals. For this reason, initiatives such as Sustainable Development Goals have been taken to balance economic growth and environmental goals. Recent research from a sustainable development perspective has shown that skilled human capital, green technology, and ICT play an essential role in the sustainable management of natural resources. In this context, the present study aims to reveal the impact of natural resource rent, economic complexity, human development, green technological innovation, and ICT on ecological footprint. It also focuses on the moderating role of green technological innovation and ICT in the relationship between natural resource rent and ecological footprint. The findings show that natural resources and ICT are the causes of environmental degradation in G7 countries, whereas economic complexity, human development, and green technological innovation improve environmental quality. It has also been discovered that ICT and green technological innovation have a moderating role in the natural resources of G7 countries. In E7 countries, natural resource rent and economic complexity increase environmental degradation, whereas human development, ICT, and green technological innovation contribute to environmental quality. Causality findings are similar in both country groups. The findings show that synergies between SDG‐4 and SDG‐13 in G7 and E7 countries can help achieve climate action sustainably and effectively. Moreover, achieving SDG 13 in E7 countries requires interactive policies to achieve SDG‐12 and SDG‐17. Achieving SDG‐8 and SDG‐17 targets in G7 countries can contribute to combating climate change.
In Silico Toxicity Screening as a Tool for the Development of Sustainable Electronics, Exemplified with Organic Light‐Emitting Electrochemical Cells
Authors: Sutar Papri , McGrath Thomas P. , Lulla Kunal , Somerton Christopher , Ashton Mark D. , Harper Garry R. , Halcovitch Nathan R. , Mort Richard L. , Wright Karen L. , Stowell Alison F. , Bird David , Young Robert J. , Hardy John G. 
Published: September 2024

AbstractElectrical and electronic equipment (EEE) have revolutionized our lives, however, their associated waste (WEEE) presents a global challenge because at this time EEE relies heavily on metals that are not commonly found in the living environment (Biosphere), which find their way into the environment during both production/disposal of EEE/WEEE. The use of organic components in EEE is increasingly common, particularly with the growing interest in flexible electronics. Here we describe an approach to device design employing in silico toxicity screening to assess the toxicity of the components chosen for use in EEE that is exemplified using inorganic and organic components known in the literature for the production of prototype organic light‐emitting electrochemical cells. This approach could easily be employed to screen a variety of components for which datasets to produce safety data sheets (SDSs) don't yet exist because they have not been produced in large scale or in a regulatory environment which necessitates this. The approach has significant potential to improve high throughput screening of components for EEE that are “safe‐by‐design”, potentially in combination with AI and ML approaches.
Facile Ring Opening of Novel Bisoxazolone with Substituted Aromatic Amines: Synthesis, Antimicrobial, Antioxidant Potential, In Silico ADME Profile and Molecular Docking Study
Authors: Shafiq Osw Peshawa , Kareem Samad Mohammed , Mohammed Ayoob Mzgin , Muhammad Hamasalih Rebwar , Noori Abdullah Media , Emam Hawaiz Farouq , Caprioglio Diego , Minassi Alberto , Amin Hawraz Ibrahim M. 
Published: September 2024

AbstractThis article describes the controlled synthesis and characterization of an olefin‐linked oxazolone scaffold compound containing multifunctional groups, including the carbonyl group, imine, and carbon‐carbon double bond. The reaction of the bisoxazolone with aromatic amines led to the ring‐opening of the bisoxazolone into the corresponding bisdiamide derivatives in a short time (average 10 min), resulting in a high yield (>90 %). The compounds were characterized by FT‐IR, 1H‐NMR, 13C‐NMR, and MS. Besides, screened against Escherichia coli, Staphylococcus aureus, and Candida albicans using ciprofloxacin as a standard. All compounds exhibited significant inhibition potency against E. coli, with a lower potency against S. aureus. Compounds 3 a, 3 b, and 3 d showed more reactivity against E. coli, while compound 3 i has the highest activity against S. aureus (MIC=128 μg/mL). Additionally, the antioxidant activity was performed utilizing DPPH radical scavenging activity. The findings indicated that some compounds possessed moderate antioxidant activity in comparison to ascorbic acid as a control. A molecular docking study demonstrated a positive interaction between synthesized compounds and the bacterial DNA gyrase target (PDB ID: 1KZN) in S. aureus. Subsequently, in silico ADME simulations were conducted for all the synthesized compounds, indicating favorable properties in comparison to the established antibiotic ciprofloxacin.
Electrochemical Synthesis of Metal‐Organic Frameworks Based on Zinc(II) and Mixed Ligands Benzene‐1,4‐Dicarboxylate (BDC) and 4,4′‐Bipyridine (Bpy) and its Preliminary Study on CO2 Adsorption Capacities
Authors: Ayu Setyowati Dyah , Wahyu Lestari Witri , Adi Nugroho Roshid , Endah Saraswati Teguh , Budi Rahardjo Sentot , Krisyuningsih Krisnandi Yuni , Zulfikar Pamungkas Afif , Dendy Dendy 
Published: September 2024

AbstractEfficient and environmentally friendly synthesis methods for metal‐organic frameworks (MOFs) have emerged as a compelling topic in the organometallic field. In this study, we successfully electro‐synthesized a MOF based on mixed ligands, benzene‐1,4‐dicarboxylate (BDC) and 4,4′‐bipyridine (Bpy), denoted as MOF‐508b, and investigated its CO2 adsorption capacity, comparing it with that of Zn‐BDC and Zn‐Bpy coordination polymers. Unlike the circular shapes of Zn‐BDC and Zn‐Bpy, MOF‐508 adopts a three‐dimensional structure upon binding with the pillar ligand, featuring mesoporous pore sizes. MOF‐508b demonstrates superior stability at room temperature, exhibiting a thermal stability of 400 °C. The CO2 capture potential of the materials was assessed under low‐pressure conditions at room temperature. The pillared layer of MOF‐508b results in the reduction of open metal sites, facilitating the binding of active CO2 through coordination, thereby influencing its optimum CO2 adsorption capacity (2.51 mmol g−1), which was found to be lower than that of Zn‐Bpy (3.83 mmol g−1) and Zn‐BDC (4.46 mmol g−1). The adsorption mechanism on MOF‐508b follows the Weber‐Morris model, emphasizing diffusion within particles over direct attachment to the material surface.
Targeted Hybridization: Pyrazine‐2‐Carbohydrazide Derivatives as Promising Antitubercular and Antimicrobial Leads
Authors: Siddiki Afsar A. , Parmar Shayona , Chaudhari Hemchandra K. , Yadav Shraddha SP , Chauhan Rohit S. 
Published: September 2024

AbstractIn an attempt to identify a new pharmacological lead which should be more potent than the established drug pyrazinamide, a molecular hybridization technique was applied to fuse two pharmacophore moieties: pyrazine‐2‐carbohydrazide (1) and diphenyl ether/piperazinyl derivative (2), to isolate a new series of hybrid molecules. The synthesized compounds were tested in vitro for their antibacterial and antimycobacterial properties against E. coli and S. aureus and Mycobacterium TB H37Rv strains. In comparison to the reference medication (pyrazinamide) these compounds exhibited moderate antitubercular and antibacterial action, with a MIC value of 15.625–125 µg/mL. All the synthesized molecules were characterized through IR, NMR and mass spectrometry. Docking studies were carried out in order to have better understanding related to protein and ligand receptor interactions.