bluuebunny/crossref_metadata_2025_split huggingface dataset:
MCML: Combining physical constraints with experimental data for a multi‐purpose meta‐generalized gradient approximation
Authors: Brown Kristopher , Maimaiti Yasheng , Trepte Kai , Bligaard Thomas , Voss Johannes 
Published: August 2021

AbstractThe predictive power of density functional theory for materials properties can be improved without increasing the overall computational complexity by extending the generalized gradient approximation (GGA) for electronic exchange and correlation to density functionals depending on the electronic kinetic energy density in addition to the charge density and its gradient, resulting in a meta‐GGA. Here, we propose an empirical meta‐GGA model that is based both on physical constraints and on experimental and quantum chemistry reference data. The resulting optimized meta‐GGA MCML yields improved surface and gas phase reaction energetics without sacrificing the accuracy of bulk property predictions of existing meta‐GGA approaches.
Optimal fractional‐order adaptive neuro fuzzy inference system‐based droop controller for DFIG‐wind turbine to control load frequency of hybrid microgrid
Authors: Asgharpour‐Alamdari Hossein 
Published: August 2021

AbstractThis paper aims to ameliorate the contribution capability of doubly fed induction generator to damp the frequency and output power deviation of stand‐alone hybrid microgrid system. Skyrocketing progress in converter‐interfaced renewable energy sources leads to weakness of islanded microgrids' inertia which imposes some problems in the frequency control and hybrid system stability. This problem can be effectively solved by utilizing renewable resources with high harvestable energy such as doubly fed induction generator‐wind turbine. Furthermore, the alternative energy resources have been taken into account to participate in strength of weak inertia of the microgrid. Since the conventional controller like proportional integral derivative droop controller cannot present efficient damping term because of their slow controlling action in order to diminish the frequency and output power deviation. In this regard, a fractional‐order adaptive neuro fuzzy inference system droop is here introduced to stabilize the frequency within a satisfactory secure range with low fluctuation over the conventional droop controllers. To attain an accurate control action, multi‐objective sine cosine algorithm is used to optimize the parameters of based on multi‐criterion objective functions. To verify the performance of proposed droop controller, it has been tested under different scenarios. At last, the simulation results reveal that sine cosine algorithm‐based proposed droop controller can significantly enhance the microgrids' inertia and diminish the frequency and output power deviation.
Histological tumor response to neoadjuvant chemotherapy correlates to Immunoscore in colorectal cancer liver metastases patients
Authors: Zhang Chong , Wang Xiangyu , Han Jiahao , Zhang Rui , Chen Zhenmei , Li Yitong , Ma Xiaochen , Zhang Guo , Fan Jie , Chen Jinhong 
Published: August 2021

AbstractBackgroundThis study investigated the correlation between tumor regression grade (TRG) score and Immunoscore, and prognostic values of TRG score and a risk score in colorectal cancer liver metastases (CRLMs) patients after neoadjuvant chemotherapy.MethodsPatients undergoing neoadjuvant chemotherapy from 2014 to 2019 were selected. TRG score and Immunoscore were evaluated in 200 CRLMs. A risk score combining TRG score, Immunoscore, and clinical risk score (CRS) was defined and divided patients into the low‐, medium‐, and high‐risk groups. Differences in relapse‐free survival (RFS) and overall survival (OS) between groups were determined.ResultsThe densities of CD3+ and CD8+ immune cells were higher in TRG1–3 group than in TRG4–5 group, and the ratio of high Immunoscores was higher in TRG1–3 group than in TRG4–5 group (60.0% vs. 15.8%, p < 0.001). Patients in TRG1–3 group had significantly longer RFS and OS than those in TRG4–5 group. The low‐risk group shows a significantly higher 2‐year RFS and 5‐year OS rate than the medium‐ and high‐risk group (RFS: 59.9%, 36.2%, and 6.4%, p < 0.001; OS: 82.0%, 41.0%, and 16.9%, p < 0.001).ConclusionTRG score may be proposed to evaluate the prognosis of neoadjuvant chemotherapy and may be used for predicting the postoperative survival of CRLMs.
Optimal intermittent administration interval of parathyroid hormone 1‐34 for bone morphogenetic protein‐induced bone formation in a rat spinal fusion model
Authors: Abe Tetsutaro , Miyazaki Masashi , Ishihara Toshinobu , Kanezaki Shozo , Tsubouchi Yuhta , Tsumura Hiroshi 
Published: August 2021

AbstractIntroductionBoth bone morphogenetic protein 2 (BMP‐2) and teriparatide (parathyroid hormone [PTH] 1‐34) are used to enhance bone healing. There is still no established opinion regarding the optimum dose and administration method. We investigated the optimal administration method for the combination of BMP‐2 and PTH 1‐34 in a rat spinal fusion model.MethodsGroup I was implanted with a control carrier. Groups II, III, and IV were implanted with a carrier containing 3 μg of recombinant human BMP‐2 (rhBMP‐2). In addition, following implantation, PTH 1‐34 injections were administered to Group III thrice a week (total, 180 μg/kg/week) and Group IV six times a week (total, 180 μg/kg/week). The rats were euthanized after 8 weeks, and their spines were explanted; assessed by manual palpation, radiographs, and high‐resolution micro‐computed tomography (micro‐CT); and subjected to histological analysis. Serum markers of bone metabolism were also analyzed.ResultsManual palpation tests showed that the fusion rates in Groups III and IV were considerably higher than those in Group I. They also had higher radiographic scores than Group I and II. Micro‐CT analysis revealed Tb.Th in the Group IV had higher values than that in the Group I, II, III with significant differences and Tb.Sp in the Group IV had lower values than that in the Group I, II, III with significant differences. Serum marker analysis revealed that Group IV had higher osteocalcin and lower tartrate‐resistant acid phosphatase‐5b than Group III. Histological analysis indicated that Group IV had enhanced trabecular bone structure.ConclusionsFrequent administration of PTH may be better in making thicker and strengthening the trabecular bone structure in newly formed bone in the rat spinal fusion model using insufficient BMP‐2.
The academic labour of knowledge mobilization: What scholarly publishers need to know
Authors: Merga Margaret K. 
Published: August 2021

AbstractWhile scholarly publishers have become increasingly interested in supporting the sharing of research beyond academia in recent times, there are few first‐hand accounts from academics that illustrate the realities and complexities of this process. As such, scholarly publishers may be somewhat in the dark about what is actually involved in such knowledge mobilization, and how to best support it. In this autoethnographic account, I describe my experience as an early career researcher involved in the creation of 14 scholarly outputs on the 2016Western Australian Study in Children's Book Readingproject. I illustrate how these scholarly outputs led to media engagements and Plain Language publications, and then were transformed into unique initiatives driven by schools and state government. The academic labour involved in these knowledge mobilization components are depicted as substantial. I also critically interrogate my own research training background and dispositions to identify some reasons for my adoption of knowledge mobilization as a priority, despite perceiving a general lack of support and recognition for this work. Finally, given the pragmatic considerations I raise in this article, I outline ways that scholarly publishers can support academic researchers to engage in knowledge mobilization more regularly and effectively.
Resilience of phytoplankton dynamics to trophic cascades and nutrient enrichment
Authors: Carpenter Stephen R. , Arani Babak M.S. , Van Nes Egbert H. , Scheffer Marten , Pace Michael L. 
Published: August 2021

AbstractResilience was compared for alternate states of phytoplankton pigment concentration in two multiyear whole‐lake experiments designed to shift the manipulated ecosystem between alternate states. Mean exit time, the average time between threshold crossings, was calculated from automated measurements every 5 min during summer stratification. Alternate states were clearly identified, and equilibria showed narrow variation in bootstrap analysis of uncertainty. Mean exit times ranged from 13 to 290 h. In the reference ecosystem, Paul Lake, mean exit time of the low‐pigment state was about 100 h longer than mean exit time of the high‐pigment state. In the manipulated ecosystem, Peter Lake, mean exit time of the high‐pigment state exceeded that of the low‐pigment state by 30 h in the cascade experiment. In the enrichment experiment mean exit time of the low‐pigment state was longer than that of the high‐pigment state by about 100 h. Mean exit time is a useful measure of resilience for stochastic ecosystems where high‐frequency measurements are made by consistent methods over the full range of ecosystem states.
Monitoring of Donor‐Derived Cell‐Free DNA by Short Tandem Repeats: Concentration of Total Cell‐Free DNA and Fragment Size for Acute Rejection Risk Assessment in Liver Transplantation
Authors: Fernández‐Galán Esther , Badenas Celia , Fondevila Constantino , Jiménez Wladimiro , Navasa Miquel , Puig‐Butillé Joan Anton , Brunet Mercè 
Published: August 2021

Monitoring of graft function is essential during the first months after liver transplantation (LT), but current liver function tests (LFTs) lack the specificity and sensitivity to ensure an efficient diagnosis of acute rejection (AR). Recently, donor‐derived cell‐free DNA (ddcfDNA) has emerged as a noninvasive biomarker to assess graft integrity. This study evaluated the feasibility of measuring the ddcfDNA through short tandem repeat (STR) analysis by quantitative fluorescent‐polymerase chain reaction (QF‐PCR) and to assess the role of the concentration and fragment size of total cfDNA as AR biomarkers. The total concentration and fragment size of cfDNA and the ddcfDNA percentage were monitored in plasma of 20 patients without rejection and 7 patients with T‐cell–mediated AR during the first 3 months after LT. The median ddcfDNA percentage was 3‐fold higher before AR diagnosis (34.8%; P < 0.001) and moderately higher at AR confirmatory diagnosis (23.8%; P = 0.049) compared with that of nonrejector patients (10.6%), showing a better performance (area under the curve = 84.6%) than conventional LFTs to predict the risk of rejection within the first 2 weeks following LT. The fraction of 100‐250‐bp cfDNA fragments was higher at AR diagnosis compared with that of nonrejector patients (68.0% versus 57.9%, P = 0.02). STR amplification by QF‐PCR may be an alternative strategy for rapid ddcfDNA quantification, which is easily implementable in clinical laboratories. The results of this pilot study indicate that ddcfDNA increases very early, even 1‐2 weeks before the diagnosis of AR, and so it could be useful as a prognostic biomarker in improving patient risk stratification.
Lollipop‐Inspired Multilayered Drug Delivery Hydrogel for Dual Effective, Long‐Term, and NIR‐Defined Glaucoma Treatment
Authors: Wang Feifei , Song Yuning , Huang Jinlong , Wu Bingxuan , Wang Yanan , Pang Yulian , Zhang Wei , Zhu Zhenling , Ma Fangli , Wang Xiaolei , Zhang Xu 
Published: August 2021

AbstractGlaucoma is an ophthalmic disease that is characterized by elevated intraocular pressure (IOP). Eye drops are the preferred choice to reduce IOP for the treatment of glaucoma. However, the bioavailability of eye drops is low (<5%). Their long‐term frequent administration cannot ensure patient compliance, which is the main reason for treatment failure. Inspired by lollipop, herein, a multilayered sodium alginate‐chitosan (SA‐CS) hydrogel ball (HB) decorated by zinc oxide‐modified biochar (ZnO‐BC) is developed as a new drug delivery system. The multilayer structure encapsulate timolol maleate (TM) and levofloxacin inside the different layers to realize the sustained release of drugs, which can control ocular hypertension and prevent infection effectively. The results show that the release of TM can be sustained in vitro for longer than 2 weeks. Moreover, IOP is also effectively reduced in vivo. Meanwhile, the photothermal conversion activity of ZnO‐BC can regulate drug release on demand after stimulation by near‐infrared irradiation. More importantly, the designed HB also shows good biocompatibility and antibacterial properties in vitro and in vivo. In summary, ZnO‐BC‐SA‐CS HB can effectively reduce IOP and is expected to replace the classical tedious eye drop strategy, having potential utilization value in the treatment of glaucoma.
3D‐Printed Flexible Piezoresistive Sensors for Stretching and Out‐of‐Plane Forces
Authors: Xiang Dong , Zhang Zixi , Wu Yuanpeng , Shen Jiabin , Harkin‐Jones Eileen , Li Zhenyu , Wang Ping , Zhao Chunxia , Li Hui , Li Yuntao 
Published: August 2021

AbstractConductive polymer composites (CPCs) of carbon nanotubes (CNTs) and graphite nanosheet (GNP)‐filled thermoplastic polyurethane (TPU) are 3D‐printed into flexible piezoresistive sensors via fused filament fabrication. The sensor, with a customized lever‐cross structure, allows detection of stretching and out‐of‐plane forces of different magnitudes and frequencies. The out‐of‐plane force direction is obtained by combing the relative electrical resistance change in the cross section of the sensor with a force analysis. The 75‐CNT/25‐GNP sensor (CNT‐to‐GNP mass ratio of 75%‐to‐25%) demonstrates excellent sensing performance at a total nanoparticle loading of 3 wt%. The linearity of the 75‐CNT/25‐GNP sensor is 0.98, while those of the 100‐CNT and 50‐CNT/50‐GNP sensors are 0.93 and 0.86, respectively. The gauge factor of the 75‐CNT/25‐GNP sensor is 52% higher than that of the 100‐CNT sensor, and its sensing strain range is 79% above that of the 50‐CNT/50‐GNP sensor. Excellent sensing stability is demonstrated for the 75‐CNT/25‐GNP sensor after 1500 stretching (out‐of‐plane force) cycles. The synergistic effect of CNTs and GNPs on sensing performance of piezoresistive sensors is clearly shown in this study.
A Carbodiimide Cross‐Linked Silk Fibroin/Sodium Alginate Composite Hydrogel with Tunable Properties for Sustained Drug Delivery
Authors: Wang Yiyu , Niu Chunqing , Shi Jian , Yu Wenlong , Zhu Chunhong , Zhang Qin , Mizuno Mamoru 
Published: August 2021

AbstractCarbodiimide cross‐linked silk fibroin (SF)/sodium alginate (SA) composite hydrogels with superior stability and tunable properties are developed by varying preparation parameters. SF/SA blend ratio modulation allows to achieve composite hydrogel gelation times of 18–65 min, and rheological analysis shows that the speed of gel formation, the hydrogel network's density, and the hydrogels’ compressive properties are closely related to the blend ratio. The G′ of different hydrogels varies substantially from 28 to 413 Pa, and the hydrogel with higher SF content has a greater stiffness. The composite hydrogels present appropriate porosity of 76.63–85.09% and pore size of 316–603 µm. Hydrogel stability improves significantly after cross‐linking, and substantial swelling occurs due to the hydrophilicity of SA. The 7/3 and 6/4 SF/SA hydrogels are more resistant to degradation in PBS, and cytotoxicity testing confirmed their biocompatibility. For release studies in vitro, two model compounds are used as drug models, tetracycline hydrochloride, and bovine serum albumin (BSA). Different ratios of SF/SA have a greater influence on the release of BSA. This study provides a practical preparation method for flexible SF/SA composite hydrogels, which can help design hydrogels with specific physicochemical properties for different applications, especially drug delivery.
Molecular Weight Distribution in Di Metal Cyanide Catalyzed Polymerization 2: Numerical Simulation of Chain Activation/Deactivation and Diffusion Effects
Authors: Klinger Marcel , Bachmann Rolf , Jupke Andreas 
Published: August 2021

AbstractA kinetic model for the dynamic simulation of Di Metal Cyanide (DMC) catalyzed alkoxylation is proposed. The model covers the characteristic “catch‐up” kinetics, favoring the growth of small polymers, and high molecular weight tailing (HMWT), which broadens the distribution toward large polymers. Computations are based on the direct numerical integration of fundamental reaction kinetics of a living polymerization with chain length dependent reaction coefficients. It is observed that “catch‐up” kinetics can be modeled by molecular weight (MW) dependent propagation and activation constants. The formation of HMWT can be described by MW dependent segmental growth. Thereby, the segmental growth is influenced by chain length dependent deactivation constants and effects of polymer diffusion. Simulations of (semi‐)batch operations return an appropriate reproduction of measured polymer distributions. Processes with continuous addition of starters (CAOS) and single stage continuous (CSTR) processes are compared to (semi‐)batch operations. Kinetics without “catch‐up” mechanism have a strongly broadened MWD in CAOS/CSTR processes, compared to (semi‐)batch operations. Also, the concentration of short chained polymers, which act as catalyst poison, is increased. In contrast, CAOS/CSTR simulations with “catch‐up” mechanism result in a MWD comparable to results from (semi‐)batch operations and there is no accumulation of short chained polymers.
Simulation of Polymer Melt Injection Molding Filling Flow Based on an Improved SPH Method with Modified Low‐Dissipation Riemann Solver
Authors: Ren Mengke , Gu Junfeng , Li Zheng , Ruan Shilun , Shen Changyu 
Published: August 2021

AbstractSimulations are performed for the polymer melt injection molding filling flow using an improved SPH (smoothed particle hydrodynamics) method. For improving the numerical stability of the high‐pressure and high‐viscosity injection molding filling simulation, a modified low‐dissipation Riemann solver is proposed, and the Tait equation of state and several improvements are adopted in the improved SPH method. Simulations with three cavities are performed for verification of the SPH method, including a simple long rectangular cavity and two relatively complex cavities for study of injection flow balancing. For each cavity, the pressure and velocity results of the injection molding filling simulation are demonstrated, discussed, and compared with the results of the corresponding Moldflow simulation. Furthermore, results of particle motion tracking are also analyzed for an insight into the fountain flow effect. The SPH simulation results indicate that the improved SPH method can well weaken the non‐physical pressure oscillation with reasonable pressure results and controlled melt compressibility, and the SPH results are in good agreement with the Moldflow results.
Diagnosing Parameter Estimability Problems in Polymerization Models
Authors: Liu Fei F. , Vo Anh‐Duong D. , McAuley Kimberley B. 
Published: August 2021

AbstractTo understand why some parameters are difficult to estimate in polymerization models, a new diagnostic methodology is proposed. This method is then used to investigate whether parameter estimability difficulties arise from the small influence of certain parameters on model predictions or from correlated effects with other parameters. The proposed method builds on a popular orthogonalization‐based parameter‐ranking algorithm that ranks parameters from the most estimable to the least estimable. A nylon 6/6,6 copolymerization model and a bio‐based polyether (PO3G) model are used to illustrate the effectiveness of the proposed methodology. Diagnosis of the nylon 6/6,6 model reveals that correlated behavior among six parameters related to nylon 6 cyclic dimer formation leads to parameter‐estimation difficulties. Diagnosis of the PO3G model reveals that difficulties in estimating low‐ranked parameters are mainly due to low‐sensitivities of some parameters and to lack of information about these parameters in the data. The proposed methodology will help future modelers make decisions about simplification of their model equations and about possible future experiments aimed at obtaining reliable parameter estimates and model predictions.
A low‐temperature dynamic 1H, 13C, and 77Se NMR study of 2,2′‐selenodicyclohexanol
Authors: Shainyan Bagrat A. , Kurkutov Evgeny O. , Kleinpeter Erich 
Published: August 2021

Abstract2,2′‐Selenodicyclohexanol 1 was shown to exist as two (all‐trans‐achiral and all‐trans‐chiral) stereoisomers with all C–Se and C–OH bonds in equatorial orientations. When the temperature is lowered, the 1H, 13C, and 77Se NMR spectra exhibit a strongly one‐sided dynamic process, which involves sterically hindered rotation about the C–Se bond. Structures, free energy differences of the rotamers ΔG°, and the rotational barrier were determined and confirmed by quantum chemical calculations at the M06‐2X/6‐311++G**, M06‐2X/cc‐pVTZ, and MP2/6‐311+G** levels of theory.
Ferroelectret energy harvesting with 3D‐printed air‐spaced cantilever design
Authors: Ben Dali Omar , von Seggern Heinz , Sessler Gerhard Martin , Pondrom Perceval , Zhukov Sergey , Zhang Xiaoqing , Kupnik Mario 
Published: August 2021

AbstractVibrational energy harvesters of air‐spaced cantilever design, utilizing ferroelectrets as the electroactive element, are a very recent concept. Such systems, based on the piezoelectric effect are further studied with harvesters of improved design, partially implemented by additive manufacturing. The focus of the present work is on the dependence of frequency response, resonance frequency, and generated power on the distance of the ferroelectret from the cantilever beam and on the pre‐stressing of the ferroelectret. Experimental data are compared with both analytical and numerical evaluations. It is found that the power generated can be increased by one to two orders of magnitude by proper choice of distance. A suitable pre‐stress yields another increase of power by a factor of 2 to 10 and linearizes the response.Thus, normalized output powers more than 1000 W referred to an acceleration of 9.81 ms and a seismic mass of 3.5 g, can be achieved, which significantly exceeds previous results of cantilever‐based energy harvesters.
On non‐stationary polarization methods in FFT‐based computational micromechanics
Authors: Schneider Matti 
Published: August 2021

AbstractPolarization‐type methods are among the fastest solution methods for FFT‐based computational micromechanics. However, their performance depends critically on the choice of the reference material. Only for finitely contrasted materials, optimum‐selection strategies are known. This work focuses on adaptive strategies for choosing the reference material, details their efficient implementation, and investigates the computational performance. The case of porous materials is explicitly included. As a byproduct, we introduce a suitable convergence criterion that permits a fair comparison to strain‐based FFT solvers and Eyre–Milton type implementations.