bluuebunny/crossref_metadata_2025_split huggingface dataset:
Adjoint based optimal control of nonlocal advection with bilinear mixed constraints in H1
Authors: Linn Dominik , Mohring Jan , Pinnau René 
Published: December 2021

AbstractIn district heating, it is often required to control the system in such a way, that temperature and supply power are simultaneously bounded [1], which results in a set of box constraints for the control variable, and mixed bilinear state‐control‐constraint. The latter one is relaxed using a Moreau‐Yosida penalty approach, leading to a parametrized series of optimization problem, whereas the former one is handled by projection. This problem is studied at the example simplified one‐pipeline model, and numerically solved using a projected gradient algorithm. Due to the regularity required by the nonlocal boundary condition, the control variable has to be a function in H1 , such that the gradient computation and projection steps require an additional elliptic subproblem, which has to be solved.
Phase‐field fracture simulations of a four‐point bending test
Authors: Bilgen Carola , Schmidt Christopher , Weinberg Kerstin 
Published: December 2021

AbstractPhase‐field fracture simulations have been established to simulate crack propagation in solid structures. The method employs a variational framework which has been proven to converge to Griffith' classical model for brittle fracture. Here we investigate the predictiveness of phase‐field fracture through a four‐point bending test in a mixed mode condition, and we discuss the possibilities to perform such simulation with the finite element software ABAQUS. The comparison with the experiments allows estimating the quality of the method with respect to failure loads, crack initiation angles, propagation path, and fracture surface.
A data‐driven approach for the structural analysis of hybrid metal‐plastic composites
Authors: Hürkamp André , Rothe Felix , Dröder Klaus 
Published: December 2021

AbstractThe manufacturing of hybrid composites has an important impact on the final structural properties. Manufacturing induced defects influence the mechanical performance and thus need to be considered for the structural design. In this contribution, we present a data‐driven approach for the structural analysis of hybrid metal‐plastic composites. Based on numerical analyses, a surrogate model based on Proper Orthogonal Decomposition and Machine Learning is derived that can be implemented in early design optimizations.
Identification of the concentration‐dependent viscoelastic constitutive parameters of gelatin by combining computational mechanics and machine learning
Authors: Abdolazizi Kian P. , Linka Kevin , Sprenger Johanna , Neidhardt Maximilian , Schlaefer Alexander , Cyron Christian J. 
Published: December 2021

AbstractSince the mechanical properties of gelatin are similar to those of soft biological tissues, gelatin is a commonly used surrogate for real tissues, for example in safety engineering or medical engineering. Additional advantages of gelatin over real tissues are lower costs and better reproducibility of experiments. Therefore, constitutive models of gelatin are of great interest. In particular, it is important to capture the concentration dependence of the mechanical properties since the gelatin mass concentration significantly affects the constitutive behavior. To this end, we propose a hybrid approach linking artificial neural networks (ANN) and classical constitutive modeling to relate the gelatin's concentration to its viscoelastic material properties using indentation data.
Morphology evolution and mechanical property enhancement of linear low‐density polyethylene by adding disentangled ultrahigh molecular weight polyethylene
Authors: Zhang Yu , Di Yutao , Ye Chunlin , Zhang Letian , Tang Xin , Shu Baoqiang , Yan Xiang , Li Wei , Wang Jingdai , Yang Yongrong 
Published: December 2021

AbstractUltra‐high molecular weight polyethylene (UHMWPE) and linear low‐density polyethylene (LLDPE) with different ratios were melt‐blended in an internal mixer. Results of rheological tests and scanning electron microscopy indicate that the blends are well miscible in the range of small addition amount of UHMWPE. The content of UHMWPE is suggested to be less than 5.0 wt%, to guarantee good compatibility of biphasic blends. Differential scanning calorimetry studies indicate that co‐crystallization occurs between UHMWPE and LLDPE. The crystallinity increases with the increase of UHMWPE as a nucleating agent. As a result, an improvement in mechanical properties is achieved. When the addition amount of UHMWPE is 5.0 wt%, the impact strength, breaking elongation, Young's modulus, and tensile strength are significantly increased by 27%, 25%, 75%, and 21% respectively.
Generation of inhibitory peptides for IKKε from a kinase‐focused phage library of helix‐loop‐helix peptides
Authors: Mihara Kousuke , Nakajima Natsumi , Fujii Ikuo , Fujiwara Daisuke 
Published: December 2021

AbstractConformationally constrained peptides are attracting attention as peptide‐based molecular tools in chemical biology and drug discovery because of their desirable properties such as high selectivity for target binding and stability toward proteolytic enzymes. We previously reported a protein kinase–focused helix‐loop‐helix (HLH) peptide library. The library was constructed by phage display and subsequent chemical modification with adenosine that was employed as an anchor molecule binding to the ATP‐binding pocket of kinase. Here, we discovered and characterized HLH peptides that bind to and inhibit the serine/threonine protein kinase IKKε, a member of the IκB kinase (IKK) family. Screening the library against IKKε identified de novo HLH peptides binding to the kinase. One of the peptides, IKK‐05, showed a high α‐helical content and inhibited IKKε with a mixed‐inhibition mechanism with respect to ATP. The adenosine‐tethering peptide Adc‐IKK‐05 demonstrated significantly enhanced enzyme inhibition activity, indicating a bivalency effect in binding to IKKε. In addition, Adc‐IKK‐05 showed the highest inhibitory activity against IKKε of the IKK family members and other families tested. The peptides obtained in this research can be developed as molecular tools to study the biological functions of IKKε and to obtain structural insights for the design of selective IKKε inhibitors.
Association of nutritional status and mortality risk in patients with primary pulmonary hypertension
Authors: Luo Dongling , Xie Nanshan , Yang Ziyang , Zhang Caojin 
Published: December 2021

AbstractMalnutrition plays a crucial role in pulmonary hypertension (PH). The prognostic nutritional index (PNI) is a reliable indicator for nutritional status assessment. However, its relationship with mortality risk in PH patients has not yet been investigated. This study analyzed data from the Patient Registry for Primary PH. PNI was calculated through albumin and lymphocyte counts. Subjects with missing data for PNI calculation were excluded. The primary endpoint was all‐cause mortality. Cox proportional hazard model was used to calculate the hazard ratios (HRs) and 95% confidence intervals (CIs). Of the 317 patients records available in the registry, we finally included 136 patients. The average age of the included subjects was 40.56 (14.91) years and 63.24% (86/136) were female. In our analysis of Cox regression, per 1‐point increment of PNI was associated with 4% decreased risk of mortality in PH patients (age‐ and sex‐adjusted HR: 0.96, 95% CI: 0.93–0.98, p = 0.002). We further categorized these subjects by quartiles of PNI. Compared to quartile 4, the age‐ and sex‐adjusted HRs of death for quartiles 1, 2, and 3 were 2.39 (95% CI: 1.21–4.72, p = 0.01), 2.25 (95% CI: 1.15–4.39, p = 0.02), and 1.72 (95% CI: 0.84–3.52, p = 0.14). In addition, logistic regression analyses suggested a positive correlation of PNI with total lung capacity (β = 0.98, p = 0.002) and forced expiratory volume in 1 min (β = 1.53, p = 0.03). This study demonstrates that low PNI was associated with an increased risk of death in PH patients. These findings help to enlighten our understanding of the nutritional status and adverse outcomes in PH patients.
Multiple occurrences of pathologies suggesting a common and severe bone infection in a population of the Australian Pleistocene giant, Genyornis newtoni (Aves, Dromornithidae)
Authors: McInerney Phoebe L. , Arnold Lee J. , Burke Carey , Camens Aaron B. , Worthy Trevor H. 
Published: December 2021

AbstractVertebrate fossils showing pathological lesions are incredibly rare, and even more so is the identification of an ailment affecting multiple individuals in a population. However, the unique Lake Callabonna fossil deposit of South Australia has produced several such fossils from a single species of giant bird. Examination of the Lake Callabonna fossils of Genyornis newtoni, an extinct Pleistocene dromornithid, representing at least 34 individuals, has resulted in the identification of six osseous pathologies. These lesions are typical of the bone infection osteomyelitis, and affect a sternum, a tarsometatarsus and four phalanges across four individuals. The identification and description of osteomyelitis in these bones is the first of its kind for extinct galloanseres. Optically stimulated luminescence dating of host deposits shows that these animals were mired in lakebed sediments ranging from 54.2 to 50.4 kyr in age, probably becoming entrapped during a protracted drought phase previously identified as beginning at c. 48 ka and which would have resulted in the lakebed becoming exposed. Additional pathologies are recognized in phalanges of two other dromornithids, Dromornis stirtoni and Ilbandornis woodburnei, from the Miocene Alcoota deposit of the Northern Territory that are also interpreted as drought associated. It is possible that drought‐driven stress and consequent immunosuppressive effects may have contributed to the high frequency of lesions observed in the sampled birds.
Evaluation of damage in GFRP repaired steel fiber reinforced concrete beams using acoustic emission technique
Authors: Goyal Priya , Sharma Shruti , Kwatra Naveen 
Published: December 2021

AbstractIn the present study, monitoring of damage initiation and progression in steel fiber reinforced beams (SFRBs) subjected to half cyclic loading under flexure is attempted using acoustic emission (AE) technique. Variation in AE parameters of cumulative AE hits and acoustic energy with damage progression in these beams along with their flexural performance is studied and compared. Further SFRB beams failed to 90% damage level are repaired using GFRP wraps and are subjected to flexural loading and simultaneous AE monitoring. Variation in AE parameters along with load deflection behavior for control SFRB and retrofitted SFRB beams have been discussed and compared. Based on AE and load–deflection data, Damage Index values were calculated and Damage States have been proposed which can help in providing an early warning of failure proximity. Subsequently empirical relationships have been developed between Damage Index and AE parameters using genetic programming (GP) technique and are in excellent coherence with experimental results. It can be concluded from the study that AE analysis is an effective tool for damage monitoring in SFRB and GFRP repaired SFRB beams.
Longitudinal shear in the tension flanges of composite concrete beams made continuous
Authors: Kytölä Ulla , Tulonen Joonas , Laaksonen Anssi 
Published: December 2021

AbstractIn continuous concrete T‐beams, tension flange plays a remarkable role for the hogging moment capacity at the support area. When precast beams are connected as a continuous structure, longitudinal reinforcement is spread in the flange overhangs at the negative moment area of the continuity connection, which causes longitudinal shear in the tension flange's web‐flange junction. The level of reinforcement spreading influences the magnitude of in‐plane forces at the junction, which can cause the flanges to crack and eventually separate from the web. This separation must be prevented by providing transversal reinforcement in the flanges. Longitudinal shear between web and flange and the required transversal reinforcement are experimentally and computationally studied in cantilever composite T‐beams with the flange in tension. A comparison of the experimental and computational results revealed that longitudinal shear distribution in accordance with conventional beam theory does not always yield safe side results. Analyses made with a particularly drawn truss model and the modified compression field theory are in better agreement with the experimental results.
Report of the Special‐purpose Committee on Virtual Participation in the Nomenclature Section
Authors:   Members of the Special‐purpose Committee:, Landrum Leslie R. , Fortunato Renée , Barkworth Mary , Breitwieser Ilse , Demissew Sebsebe , Dönmez Ali A. , Dutta Suchandra , Freire‐Fierro Alina , Kim Young‐Dong , León Blanca , Moore Gerry , Mosyakin Sergei L. , Oh Sang‐Hun , Parra‐O Carlos , Prado Jefferson , Rico Arce Lourdes , Sennikov Alexander N. , Smith Gideon F. 
Published: December 2021

AbstractThe Special‐purpose Committee on Virtual Participation in the Nomenclature Section was established by the XIX International Botanical Congress (IBC) in Shenzhen, China in 2017, with the mandate “to investigate the possibility of and mechanisms for virtual participation and voting in the Nomenclature Section of an International Botanical Congress via the internet” and to report to the XX IBC. The wide access to the World Wide Web and availability of software for virtual meetings makes the possibility for virtual (online) attendance and voting at a Nomenclature Section seem attainable and advisable. In order to make informed recommendations, we discussed various aspects of online attendance and voting, such as: who should be able to observe?; what would qualify a person to cast institutional votes and personal votes?; if the accumulation of institutional votes should be allowed by an online voter; registration of online voters; how costs would be covered; and recommendations for online attendees. This report provides a synthesis of our discussions and is necessary for interpreting the proposals of this Special‐purpose Committee to change aspects of Div. III (Provisions for governance) of the Code (Landrum & al. in Taxon 70: 1397–1398. 2021). This report and those proposals should be consulted together.
Wielding the power of interactive molecular simulations
Authors: Lanrezac André , Férey Nicolas , Baaden Marc 
Published: December 2021

AbstractSince the dawn of the computer age, scientists have designed devices to represent molecular structures and developed tools to simulate their dynamic behavior in silico. To this day, these tools remain central to our understanding of biomolecular phenomena. In contrast to other fields such as fluid mechanics or meteorology, the observation of molecular motions at the atomic level remains a major experimental challenge. Continuous advances in computer graphics and numerical computation, combined with the emergence of human–computer interaction approaches, led to the methodology of so‐called “interactive molecular simulations”, characterized by two main features. First, the possibility to visualize a running simulation in interactive time, that is, compatible with human perception. Second, the possibility to manipulate the simulation interactively by imposing a force, changing a biophysical property, or editing runtime parameters on the fly. Such simulations are still little used in computational biology, where it is more common to run a series of offline simulations and then visualize and analyze the results. However, interactive molecular simulation tools promise to handle time‐consuming tasks such as the modeling of particularly complex biomolecular structures more efficiently or to support approaches such as Rational Drug Design with regard to pharmaceutical applications.This article is categorized under:
Computer and Information Science > Computer Algorithms and Programming
Computer and Information Science > Visualization
Software > Simulation Methods
Modular curves and the refined distance conjecture
Authors: Kläwer Daniel 
Published: December 2021

Abstract
We test the refined distance conjecture in the vector multiplet moduli space of 4D $$ \mathcal{N} $$
N
= 2 compactifications of the type IIA string that admit a dual heterotic description. In the weakly coupled regime of the heterotic string, the moduli space geometry is governed by the perturbative heterotic dualities, which allows for exact computations. This is reflected in the type IIA frame through the existence of a K3 fibration. We identify the degree d = 2N of the K3 fiber as a parameter that could potentially lead to large distances, which is substantiated by studying several explicit models. The moduli space geometry degenerates into the modular curve for the congruence subgroup Γ0(N)+. In order to probe the large N regime, we initiate the study of Calabi-Yau threefolds fibered by general degree d > 8 K3 surfaces by suggesting a construction as complete intersections in Grassmann bundles.
Partial islands and subregion complexity in geometric secret-sharing model
Authors: Bhattacharya Aranya , Bhattacharyya Arpan , Nandy Pratik , Patra Ayan K. 
Published: December 2021

Abstract
We compute the holographic subregion complexity of a radiation subsystem in a geometric secret-sharing model of Hawking radiation in the “complexity = volume” proposal. The model is constructed using multiboundary wormhole geometries in AdS3. The entanglement curve for secret-sharing captures a crossover between two minimal curves in the geometry apart from the usual eternal Page curve present for the complete radiation entanglement. We compute the complexity dual to the secret-sharing minimal surfaces and study their “time” evolution. When we have access to a small part of the radiation, the complexity shows a jump at the secret-sharing time larger than the Page time. Moreover, the minimal surfaces do not have access to the entire island region for this particular case. They can only access it partially. We describe this inaccessibility in the context of “classical” Markov recovery.
Development and validation of an LC–MS/MS method for the quantitation of 30 legacy and emerging per- and polyfluoroalkyl substances (PFASs) in human plasma, including HFPO-DA, DONA, and cC6O4
Authors: Frigerio Gianfranco , Cafagna Simone , Polledri Elisa , Mercadante Rosa , Fustinoni Silvia 
Published: December 2021

AbstractPer- and polyfluoroalkyl substances (PFASs) include persistent organic pollutants whose spread is still ubiquitous. Efforts to substitute substances of high concern with fluorinated alternatives, such as HFPO-DA (GenX), DONA (ADONA), and cC6O4, have been made. The aim of this work was to develop and validate an isotopic dilution liquid chromatography-tandem mass spectrometry (LC–MS/MS) method suitable to quantify 30 PFASs in human plasma. Analytes included legacy PFASs (PFOA, PFOS, and PFHxS), fluorinated alternatives (PFBA, PFBS, 6:2 FTSA, HFPO-DA, DONA, and cC6O4), and newly identified compounds (F-53B and PFECHS). The sample preparation was rapid and consisted of simple protein precipitation and centrifugation. Calibration standards and quality control solutions were prepared with a human pooled plasma containing relatively low background levels of the considered analytes. A complete validation was carried out: the lower limits of quantitation (LLOQs) ranged from 0.009 to 0.245 µg/L; suitable linearity (determination coefficients,R20.989–0.999), precision (2.0–19.5%, relative standard deviation), and accuracy (87.9–113.1% of theoretical) were obtained for considered concentration ranges. No significant variations of analyte responses were recorded under investigated storage conditions and during matrix effect tests. The external verification confirmed the accuracy of the method, although limited to 12 analytes. The method was also applied to 38 human plasma samples to confirm its applicability. The developed assay is suitable for large-scale analyses of a wide range of legacy and emerging PFASs in human plasma. To our knowledge, this is the first published method including cC6O4 for human biomonitoring.Graphical abstract
N-Alkylpyridinium sulfonates for retention time indexing in reversed-phase-liquid chromatography-mass spectrometry–based metabolomics
Authors: Stoffel Rainer , Quilliam Michael A. , Hardt Normand , Fridstrom Anders , Witting Michael 
Published: December 2021

Abstract
Chromatographic retention time information is valuable, orthogonal information to MS and MS/MS data that can be used in metabolite identification. However, while comparison of MS data between different instruments is possible to a certain degree, retention times (RTs) can vary extensively, even when nominally the same phase system is used. Different factors such as column dead volumes, system extra column volume, and gradient dwell volume can influence absolute retention times. Retention time indexing (RTI), routinely employed in gas chromatography (e.g., Kovats index), allows compensation for deviations in experimental conditions. Different systems have been reported for RTI in liquid chromatography, but none of them have been applied to metabolomics to the same extent as they have with GC. Recently, a more universal RTI system has been reported based on a homologous series of N-alkylpyridinium sulfonates (NAPS). These reference standards ionize in both positive and negative ionization modes and are UV-active. We demonstrate the NAPS can be used for retention time indexing in reversed-phase-liquid chromatography-mass spectrometry (RP-LC–MS)–based metabolomics. Having measured >500 metabolite standards and varying flow rate and column dimension, we show that conversion of RT to retention indices (RI) substantially improves comparability of retention information and enables to use of RI for metabolite annotation and identification.
PEGylation increases antitumoral activity of arginine deiminase of Streptococcus pyogenes
Authors: Schwarz Rico , Zitzow Eric , Fiebig Adina , Hering Silvio , Humboldt Yvonne , Schoenwaelder Nina , Kämpfer Neele , Volkmar Kerren , Hinz Burkhard , Kreikemeyer Bernd , Maletzki Claudia , Fiedler Tomas 
Published: December 2021

AbstractArginine auxotrophy is a metabolic defect that renders tumor cells vulnerable towards arginine-depleting substances, such as arginine deiminase (ADI) fromStreptococcus pyogenes(SpyADI). Previously, we confirmed SpyADI susceptibility on patient-derivedglioblastoma multiforme(GBM) models in vitro and in vivo. For application in patients, serum half-life of the enzyme has to be increased and immunogenicity needs to be reduced. For this purpose, we conjugated theS. pyogenes-derived SpyADI with 20 kDa polyethylene glycol (PEG20) moieties, achieving a PEGylation of seven to eight of the 26 accessible primary amines of the SpyADI. The PEGylation reduced the overall activity of the enzyme by about 50% without affecting the Michaelis constant for arginine. PEGylation did not increase serum stability of SpyADI in vitro, but led to a longer-lasting reduction of plasma arginine levels in mice. Furthermore, SpyADI-PEG20 showed a higher antitumoral capacity towards GBM cells in vitro than the native enzyme.Key points•PEGylation has no effect on the affinity of SpyADI for arginine•PEGylation increases the antitumoral effects of SpyADI on GBM in vitro•PEGylation prolongs plasma arginine depletion by SpyADI in mice