bluuebunny/crossref_metadata_2025 huggingface dataset:
Contact ability based topology control for predictable delay-tolerant networks
Authors: Chen Hongsheng , Wu Chunhui
Published: November 2021

In predictable delay tolerant networks (PDTNs), the network topology is known a priori or can be predicted over time, such as space planet networks and vehicular networks based on public buses or trains. Due to the intermittent connectivity, network partitioning, and long delays in PDTNs, most of the researchers mainly focuses on routing and data access research. However, topology control can improve energy effectiveness and increase the communication capacity, thus how to maintain the dynamic topology of PDTNs becomes crucial. In this paper, a contact ability based topology control method for PDTNs is proposed. First, the contact ability is calculated using our contact ability calculation model, and then the PDTNs is modeled as an undirected weighted contact graph which includes spatial and contact ability information. The topology control problem is defined as constructing a minimum spanning tree (MST) that the contact ability of the MST is maximized. We propose two algorithms based on undirected weighted contact graph to solve the defined problem, and compare them with the latest method in terms of energy cost and contact ability. Extensive simulation experiments demonstrate that the proposed algorithms can guarantee data transmission effectively, and reduce the network energy consumption significantly.
Complete model-free sliding mode control (CMFSMC)
Authors: Zhu Quanmin
Published: November 2021

This study presents a complete model-free sliding mode control (CMFSMC) framework for the control of continuous-time non-affine nonlinear dynamic systems with unknown models. The novelty lies in the introduction of two equalities to assign the derivative of the sliding functions, which generally bridges the designs of those model-based SMC and model-free SMC. The study includes a double SMC (DSMC) design, state observer design, and desired reference state vector design (whole system performance), which all do not require plant nominal models. The preconditions required in the CMFSMC are the plant dynamic order and the boundedness of plant and disturbances. U-model based control (U-control) is incorporated to configure the whole control system, that is (1) taking model-free double SMC as a robust dynamic inverter to cancel simultaneously both nonlinearity and dynamics of the underlying plants, (2) taking a model-free state observer to estimate the state vector, (3) taking invariant controller to specify the whole control system performance in a linear output feedback control and to provide desired reference state vector. The related properties are studied to support the concept/configuration development and the analytical formulations. Simulated case studies demonstrate the developed framework and show off the transparent design procedure for applications and expansions.
A glucagon analogue decreases body weight in mice via signalling in the liver
Authors: Hinds Charlotte E. , Owen Bryn M. , Hope David C. D. , Pickford Philip , Jones Ben , Tan Tricia M. , Minnion James S. , Bloom Stephen R.
Published: November 2021

Glucagon receptor agonists show promise as components of next generation metabolic syndrome pharmacotherapies. However, the biology of glucagon action is complex, controversial, and likely context dependent. As such, a better understanding of chronic glucagon receptor (GCGR) agonism is essential to identify and mitigate potential clinical side-effects. Herein we present a novel, long-acting glucagon analogue (GCG104) with high receptor-specificity and potent in vivo action. It has allowed us to make two important observations about the biology of sustained GCGR agonism. First, it causes weight loss in mice by direct receptor signalling at the level of the liver. Second, subtle changes in GCG104-sensitivity, possibly due to interindividual variation, may be sufficient to alter its effects on metabolic parameters. Together, these findings confirm the liver as a principal target for glucagon-mediated weight loss and provide new insights into the biology of glucagon analogues.
Traditional and novel time-series approaches reveal submarine groundwater discharge dynamics under baseline and extreme event conditions
Authors: McKenzie Tristan , Dulai Henrietta , Fuleky Peter
Published: November 2021

Groundwater is a vital resource for humans and groundwater dependent ecosystems. Coastal aquifers and submarine groundwater discharge (SGD), both influenced by terrestrial and marine forces, are increasingly affected by climate variations and sea-level rise. Despite this, coastal groundwater resources and discharge are frequently poorly constrained, limiting our understanding of aquifer responses to external forces. We apply traditional and novel time-series approaches using an SGD dataset of previously unpublished resolution and duration, to analyze the dependencies between precipitation, groundwater level, and SGD at a model site (Kīholo Bay, Hawaiʻi). Our objectives include (1) determining the relative contribution of SGD drivers over tidal and seasonal periods, (2) establishing temporal relationships and thresholds of processes influencing SGD, and (3) evaluating the impacts of anomalous events, such as tropical storms, on SGD. This analysis reveals, for example, that precipitation is only a dominant influence during wet periods, and otherwise tides and waves dictate the dynamics of SGD. It also provides time lags between intense storm events and higher SGD rates, as well as thresholds for precipitation, wave height and tides affecting SGD. Overall, we demonstrate an approach for modeling a hydrological system while elucidating coastal aquifer and SGD response in unprecedented detail.
A study of the subdiffusion of small molecules in charged polyelectrolyte multilayers
Authors: Vardanyan I. , Arakelyan V. , Navoyan Z. , Diamanti Eleftheria , Moya S. E. , Donath E.
Published: November 2021

A theoretical approach has been developed here to describe the slow diffusion of small charged molecules of sodium dithionite (S2O42−) in polyelectrolyte multilayers (PEMs) composed of polyallylamine hydrochloride (PAH) and polystyrene sulfonate (PSS), which is demonstrated here to be a case of subdifussion. Diffusion is measured experimentally by recording the quenching of the fluorescence of (7-nitrobenz-2-oxa-1,3-diazol-4yl) amino (NBD) labelled PAH layers assembled on silica particles by flow cytometry. NBD is reduced when it encounters dithionite leading to the disappearance of the fluorescence. The fluorescence decay curves show a slow diffusion of dithionite, that does not follow classical Fickean law. Dithionite diffusion in the PEMs is shown to be a non-Markovian process and the slow diffusion can be described via diffusion equations with fractional time derivatives. Results are explained assuming subdifussion of dithionite in the PEMs, as a result of the trapping of the negatively charged dithionite in the positively charged layers of PAH.
A weighted patient network-based framework for predicting chronic diseases using graph neural networks
Authors: Lu Haohui , Uddin Shahadat
Published: November 2021

Chronic disease prediction is a critical task in healthcare. Existing studies fulfil this requirement by employing machine learning techniques based on patient features, but they suffer from high dimensional data problems and a high level of bias. We propose a framework for predicting chronic disease based on Graph Neural Networks (GNNs) to address these issues. We begin by projecting a patient-disease bipartite graph to create a weighted patient network (WPN) that extracts the latent relationship among patients. We then use GNN-based techniques to build prediction models. These models use features extracted from WPN to create robust patient representations for chronic disease prediction. We compare the output of GNN-based models to machine learning methods by using cardiovascular disease and chronic pulmonary disease. The results show that our framework enhances the accuracy of chronic disease prediction. The model with attention mechanisms achieves an accuracy of 93.49% for cardiovascular disease prediction and 89.15% for chronic pulmonary disease prediction. Furthermore, the visualisation of the last hidden layers of GNN-based models shows the pattern for the two cohorts, demonstrating the discriminative strength of the framework. The proposed framework can help stakeholders improve health management systems for patients at risk of developing chronic diseases and conditions.
Thermo-vibrational analyses of skin tissue subjected to laser heating source in thermal therapy
Authors: Ghanbari Mina , Rezazadeh Ghader
Published: November 2021

Laser-induced thermal therapy, due to its applications in various clinical treatments, has become an efficient alternative, especially for skin ablation. In this work, the two-dimensional thermomechanical response of skin tissue subjected to different types of thermal loading is investigated. Considering the thermoelastic coupling term, the two-dimensional differential equation of heat conduction in the skin tissue based on the Cattaneo–Vernotte heat conduction law is presented. The two-dimensional differential equation of the tissue displacement coupled with the two-dimensional hyperbolic heat conduction equation in the tissue is solved simultaneously to analyze the thermal and mechanical response of the skin tissue. The existence of mixed complicated boundary conditions makes the problem so complex and intricate. The Galerkin-based reduced-order model has been utilized to solve the two-sided coupled differential equations of vibration and heat transfer in the tissue with accompanying complicated boundary conditions. The effect of various types of heating sources such as thermal shock, single and repetitive pulses, repeating sequence stairs, ramp-type, and harmonic-type heating, on the thermomechanical response of the tissue is investigated. The temperature distribution in the tissue along depth and radial direction is also presented. The transient temperature and displacement response of tissue considering different relaxation times are studied, and the results are discussed in detail.
Evaluation and selection of potent fluorescent immunosensors by combining fluorescent peptide and nanobodies displayed on yeast surface
Authors: Inoue Akihito , Yasuda Takanobu , Zhu Bo , Kitaguchi Tetsuya , Murakami Akikazu , Ueda Hiroshi
Published: November 2021

Quenchbody (Q-body) is a quench-based fluorescent immunosensor labeled with fluorescent dye(s) near the antigen-binding site of an antibody. Q-bodies can detect a range of target molecules rapidly and directly. However, because Q-bodies show different antigen responses depending on the antibody used, time-consuming optimization of the Q-body structure is often necessary, and a high-throughput screening method for discriminating and selecting good Q-bodies is required. Here, we aimed to develop a molecular display method of nanobody-based “mini Q-bodies” by combining yeast surface display and coiled-coil forming E4/K4 peptide-based fluorescence labeling. As a result, the yeast-displayed mini Q-body recognizing the anti-cancer agent methotrexate (MTX) showed significant quenching and MTX-dependent dequenching on cells. To demonstrate the applicability of the developed method to select highly responsive mini Q-bodies, a small nanobody library consisting of 30 variants that recognize human serum albumin was used as a model. The best variant, showing a 2.4-fold signal increase, was obtained through selection by flow cytometry. Furthermore, the same nanobody prepared fromEscherichia colialso worked as a mini Q-body after dye labeling. The described approach will be applied to quickly obtain well-behaved Q-bodies and other fluorescent biosensors for various targets through directed evolutionary approaches.
Measurements of spontaneous CFTR-mediated ion transport without acute channel activation in airway epithelial cultures after modulator exposure
Authors: Nick Heidi J. , Zeitlin Pamela L. , Yadav Sangya , Bratcher Preston E.
Published: November 2021

Quantitation of CFTR function in vitro is commonly performed by acutely stimulating then inhibiting ion transport through CFTR and measuring the resulting changes in transepithelial voltage (Vte) and current (ISC). While this technique is suitable for measuring the maximum functional capacity of CFTR, it may not provide an accurate estimate of in vivo CFTR activity. To test if CFTR-mediated ion transport could be measured in the absence of acute CFTR stimulation, primary airway epithelia were analyzed in an Ussing chamber with treatment of amiloride followed by CFTR(inh)-172 without acute activation of CFTR. Non-CF epithelia demonstrated a decrease in Vte and ISC following exposure to CFTR(inh)-172 and in the absence of forskolin/IBMX (F/I); this decrease is interpreted as a measure of spontaneous CFTR activity present in these epithelia. In F508del/F508del CFTR epithelia, F/I-induced changes in Vte and ISC were ~ fourfold increased after treatment with VX-809/VX-770, while the magnitude of spontaneous CFTR activities were only ~ 1.6-fold increased after VX-809/VX-770 treatment. Method-dependent discrepancies in the responses of other CF epithelia to modulator treatments were observed. These results serve as a proof of concept for the analysis of CFTR modulator responses in vitro in the absence of acute CFTR activation. Future studies will determine the usefulness of this approach in the development of novel CFTR modulator therapies.
Serum FGF21 levels are altered by various factors including lifestyle behaviors in male subjects
Authors: Nakanishi Kaori , Ishibashi Chisaki , Ide Seiko , Yamamoto Ryohei , Nishida Makoto , Nagatomo Izumi , Moriyama Toshiki , Yamauchi-Takihara Keiko
Published: November 2021

Fibroblast growth factor (FGF) 21 has various functions, including glucose and lipid metabolism. This cross-sectional study aimed to investigate specific conditions that might influence the functions of FGF21. 398 men who underwent a health examination were enrolled in this study. Physical and biochemical parameters and information on several lifestyle behaviors were obtained from all subjects. FGF21 levels correlated with age, body mass index (BMI), waist circumference (WC), systolic blood pressure (SBP), diastolic blood pressure (DBP), aspartate aminotransferase (AST), alanine aminotransferase (ALT), gamma-glutamyl transpeptidase (γ-GTP), uric acid, total cholesterol (TC), triglycerides (TG), high-density lipoprotein cholesterol (HDLC), fasting plasma glucose (FPG), and HbA1c. Moreover, FGF21 levels were significantly associated with lifestyle behaviors, including smoking status and breakfast and alcohol consumption frequency. Multivariable regression analysis showed that age, ALT, γ-GTP, smoking status, and breakfast and alcohol consumption frequency were independent variables for FGF21 levels. Assessment among the non-obese and obese groups showed that FGF21 levels correlated with WC, SBP, and TC only in the non-obese group. Thus, serum FGF21 levels were affected by several factors, including lifestyle behaviors, age, and liver function. To assess the functions of FGF21 in individuals, considering these factors would be essential.
LDL-cholesterol trajectories and statin treatment in Finnish type 2 diabetes patients: a growth mixture model
Authors: Inglin Laura , Lavikainen Piia , Jalkanen Kari , Laatikainen Tiina
Published: November 2021

We aimed to identify distinct longitudinal trends of LDL-cholesterol (LDL-C) levels and investigate these trajectories’ association with statin treatment. This retrospective cohort study used electronic health records from 8592 type 2 diabetes patients in North Karelia, Finland, comprising all primary and specialised care visits 2011‒2017. We compared LDL-C trajectory groups assessing LDL-C treatment target achievement and changes in statin treatment intensity. Using a growth mixture model, we identified four LDL-C trajectory groups. The majority (85.9%) had “moderate-stable” LDL-C levels around 2.3 mmol/L. The second-largest group (7.7%) consisted of predominantly untreated patients with alarmingly “high-stable” LDL-C levels around 3.9 mmol/L. The “decreasing” group (3.8%) was characterised by large improvements in initially very high LDL-C levels, along with the highest statin treatment intensification rates, while among patients with “increasing” LDL-C (2.5%), statin treatment declined drastically. In all the trajectory groups, women had significantly higher average LDL-C levels and received less frequent any statin treatment and high-intensity treatment than men. Overall, 41.9% of patients had no statin prescribed at the end of follow-up. Efforts to control LDL-C should be increased—especially in patients with continuously elevated levels—by initiating and intensifying statin treatment earlier and re-initiating the treatment after discontinuation if possible.
Impact of the molar activity and PSMA expression level on [18F]AlF-PSMA-11 uptake in prostate cancer
Authors: Piron Sarah , Verhoeven Jeroen , De Coster Emma , Descamps Benedicte , Kersemans Ken , Pieters Leen , Vral Anne , Vanhove Christian , De Vos Filip
Published: November 2021

This two-part preclinical study aims to evaluate prostate specific membrane antigen (PSMA) as a valuable target for expression-based imaging applications and to determine changes in target binding in function of varying apparent molar activities (MAapp) of [18F]AlF-PSMA-11. For the evaluation of PSMA expression levels, male NOD/SCID mice bearing prostate cancer (PCa) xenografts of C4-2 (PSMA+++), 22Rv1 (PSMA+) and PC-3 (PSMA−) were administered [18F]AlF-PSMA-11 with a medium MAapp (20.24 ± 3.22 MBq/nmol). SUVmean and SUVmax values were respectively 3.22 and 3.17 times higher for the high versus low PSMA expressing tumors (p < 0.0001). To evaluate the effect of varying MAapp, C4-2 and 22Rv1 xenograft bearing mice underwent additional [18F]AlF-PSMA-11 imaging with a high (211.2 ± 38.9 MBq/nmol) and/or low MAapp (1.92 ± 0.27 MBq/nmol). SUV values showed a significantly increasing trend with higher MAapp. Significant changes were found for SUVmean and SUVmax between the high versus low MAapp and medium versus low MAapp (both p < 0.05), but not between the high versus medium MAapp (p = 0.055 and 0.25, respectively). The effect of varying MAapp was more pronounced in low expressing tumors and PSMA expressing tissues (e.g. salivary glands and kidneys). Overall, administration of a high MAapp increases the detection of low expression tumors while also increasing uptake in PSMA expressing tissues, possibly leading to false positive findings. In radioligand therapy, a medium MAapp could reduce radiation exposure to dose-limiting organs with only limited effect on radionuclide accumulation in the tumor.
Investigation of SARS-CoV-2 inactivation using UV-C LEDs in public environments via ray-tracing simulation
Authors: Lai Po-Yen , Liu Huizhe , Ng Ray Jia Hong , Wint Hnin Thet Bianca , Chu Hong-Son , Teo Jin Wah Ronnie , Ong Qunxiang , Liu Yuanjie , Png Ching Eng
Published: November 2021

This paper proposes an investigating SARS-CoV-2 inactivation on surfaces with UV-C LED irradiation using our in-house-developed ray-tracing simulator. The results are benchmarked with experiments and Zemax OpticStudio commercial software simulation to demonstrate our simulator's easy accessibility and high reliability. The tool can input the radiant profile of the flexible LED source and accurately yield the irradiance distribution emitted from an LED-based system in 3D environments. The UV-C operating space can be divided into the safe, buffer, and germicidal zones for setting up a UV-C LED system. Based on the published measurement data, the level of SARS-CoV-2 inactivation has been defined as a function of UV-C irradiation. A realistic case of public space, i.e., a food court in Singapore, has been numerically investigated to demonstrate the relative impact of environmental UV-C attenuation on the SARS-CoV-2 inactivation. We optimise a specific UV-C LED germicidal system and its corresponding exposure time according to the simulation results. These ray-tracing-based simulations provide a useful guideline for safe deployment and efficient design for germicidal UV-C LED technology.
Association between depression and the risk of Alzheimer’s disease using the Korean National Health Insurance Service-Elderly Cohort
Authors: Kim Hyunkyu , Jeong Wonjeong , Kwon Junhyun , Kim Youseok , Park Eun-Cheol , Jang Sung-In
Published: November 2021

In this cohort study, we assessed the association between depression and the risk of Alzheimer’s disease from data obtained from the 2002 to 2013 Korean National Health Insurance Service-Elderly Cohort Database, which accounts for 10% of the South Korean population aged > 60 years. A total 518,466 patients were included in the analysis and followed up, unless they were excluded due to death or migration. Patients who sought treatment for depression or dementia within 1 year of the washout period and who were diagnosed with dementia within the 1-year period of the diagnosis of depression were excluded from the study. The risk of dementia was analysed using Cox proportional hazards models. Patients with a history of depression during the follow-up period were at a higher risk of Alzheimer’s disease than those without a history of depression (HR 3.35, CI 3.27–3.42). The severe-depression group exhibited the highest risk of Alzheimer’s disease (HR 4.41, CI 4.04–4.81), while the mild-depression group exhibited a relatively lower risk of Alzheimer’s disease (HR 3.31, CI 3.16–3.47). The risk of Alzheimer’s disease was associated with depression history and an increased severity of depression increased the risk of Alzheimer’s disease.
Integrated intelligent computing application for effectiveness of Au nanoparticles coated over MWCNTs with velocity slip in curved channel peristaltic flow
Authors: Raja Muhammad Asif Zahoor , Sabati Mohammad , Parveen Nabeela , Awais Muhammad , Awan Saeed Ehsan , Chaudhary Naveed Ishtiaq , Shoaib Muhammad , Alquhayz Hani
Published: November 2021

Estimation of the effectiveness of Au nanoparticles concentration in peristaltic flow through a curved channel by using a data driven stochastic numerical paradigm based on artificial neural network is presented in this study. In the modelling, nano composite is considered involving multi-walled carbon nanotubes coated with gold nanoparticles with different slip conditions. Modeled differential system of the physical problem is numerically analyzed for different scenarios to predict numerical data for velocity and temperature by Adams Bashforth method and these solutions are used as a reference dataset of the networks. Data is processed by segmentation into three categories i.e., training, validation and testing while Levenberg–Marquart training algorithm is adopted for optimization of networks results in terms of performance on mean square errors, train state plots, error histograms, regression analysis, time series responses, and auto-correlation, which establish the accurate and efficient recognition of trends of the system.
Correlated iron isotopes and silicon contents in aubrite metals reveal structure of their asteroidal parent body
Authors: Ray Soumya , Garvie Laurence A. J. , Rai Vinai K. , Wadhwa Meenakshi
Published: November 2021

Iron isotopes record the physical parameters, such as temperature and redox conditions, during differentiation processes on rocky bodies. Here we report the results of a correlated investigation of iron isotope compositions and silicon contents of silicon-bearing metal grains from several aubritic meteorites. Based on their Fe isotopic and elemental Si compositions and thermal modelling, we show that these aubrite metals equilibrated with silicates at temperatures ranging from ~ 1430 to ~ 1640 K and likely sampled different depths within their asteroidal parent body. The highest temperature in this range corresponds to their equilibration at a minimum depth of up to ~ 35 km from the surface of the aubrite parent body, followed by brecciation and excavation by impacts within the first ~ 4 Myr of Solar System history.
PremPLI: a machine learning model for predicting the effects of missense mutations on protein-ligand interactions
Authors: Sun Tingting , Chen Yuting , Wen Yuhao , Zhu Zefeng , Li Minghui
Published: November 2021

Resistance to small-molecule drugs is the main cause of the failure of therapeutic drugs in clinical practice. Missense mutations altering the binding of ligands to proteins are one of the critical mechanisms that result in genetic disease and drug resistance. Computational methods have made a lot of progress for predicting binding affinity changes and identifying resistance mutations, but their prediction accuracy and speed are still not satisfied and need to be further improved. To address these issues, we introduce a structure-based machine learning method for quantitatively estimating the effects of single mutations on ligand binding affinity changes (named as PremPLI). A comprehensive comparison of the predictive performance of PremPLI with other available methods on two benchmark datasets confirms that our approach performs robustly and presents similar or even higher predictive accuracy than the approaches relying on first-principle statistical mechanics and mixed physics- and knowledge-based potentials while requires much less computational resources. PremPLI can be used for guiding the design of ligand-binding proteins, identifying and understanding disease driver mutations, and finding potential resistance mutations for different drugs. PremPLI is freely available athttps://lilab.jysw.suda.edu.cn/research/PremPLI/and allows to do large-scale mutational scanning.
Reactivity of the superhalogen/superalkali ion encapsulating C60 fullerenes
Authors: George Gibu , Stasyuk Anton J. , Solà Miquel
Published: November 2021

Encapsulated Li+/Li2F+ cations increase the reactivity of C60 fullerene in the Diels–Alder cycloaddition reaction with 1,3-cyclohexadiene, whereas encapsulated LiF2− anion leads to the most thermodynamically stable cycloadduct.
Lycopene ameliorates atrazine-induced pyroptosis in spleen by suppressing the Ox-mtDNA/Nlrp3 inflammasome pathway
Authors: Zhu Shi-Yong , Guo Jian-Ying , Li Jin-Yang , Dai Xue-Yan , Li Xue-Nan , Li Jin-Long
Published: November 2021

The study provides the novel insight that atrazine could induce pyroptosis in the spleen via inappropriately activating of the Nlrp3 inflammasome. However, lycopene ameliorated atrazine-induced pyroptosis by the inhibition of ox-mtDNA production.
Graphene oxide activates B cells with upregulation of granzyme B expression: evidence at the single-cell level for its immune-modulatory properties and anticancer activity
Authors: Orecchioni Marco , Fusco Laura , Mall Raghvendra , Bordoni Valentina , Fuoco Claudia , Rinchai Darawan , Guo Shi , Sainz Raquel , Zoccheddu Martina , Gurcan Cansu , Yilmazer Acelya , Zavan Barbara , Ménard-Moyon Cécilia , Bianco Alberto , Hendrickx Wouter , Bedognetti Davide , Delogu Lucia Gemma
Published: November 2021

While both graphene oxide and amino functionalized graphene oxide exert strong pro-activating properties on B cells, the latter is also able to induce a B cell receptor signaling dysregulation, which triggers the production of granzyme B.
Dye-functionalized metal–organic frameworks with the uniform dispersion of MnO2 nanosheets for visualized fluorescence detection of alanine aminotransferase
Authors: Sha Haifeng , Yan Bing
Published: November 2021

The MnO2@ZIF-8-luminol with OPD constitutes a dual emission sensor for detecting ALT, which provides not only a case of visualization sensing but also a possible method for the construction of a MOF-based hydrogel anti-counterfeiting platform.
Electronic properties of double-atom catalysts for electrocatalytic oxygen evolution reaction in alkaline solution: a DFT study
Authors: Yang Chunhua , Wu Yang , Wang Yuxiu , Zhang He-Na , Zhu Liang-Hui , Wang Xiao-Chun
Published: November 2021

The optimal electronic properties (oxidation state and d-band center) contribute towards the excellent OER performance of CoNi-NG under alkaline conditions.
Bio-inspired asymmetric aldehyde arylations catalyzed by rhodium-cyclodextrin self-inclusion complexes
Authors: Tsuda Susumu , Asahi Kaoru , Takahashi Ryota , Yamauchi Hiroki , Ueda Ryoji , Iwasaki Takanori , Fujiwara Shin-ichi , Kambe Nobuaki
Published: November 2021

The high enantioselective arylation was pseudo-biologically accererated by self-inclusion of the Rh complex bearing a γ-cyclodextrin.
Synthesis of 3-halogenated 2,3′-biindoles by a copper-mediated 2,3-difunctionalization of indoles
Authors: Zhang Xiaoxiang , Zhang Yingying , Gu Xiaoting , Zhang Zhuan , Wei Wanxing , Liang Taoyuan
Published: November 2021

A copper-mediated 2,3-difunctionalization of indoles to afford 3-halogenated 2,3′-biindoles was developed, which established a good foundation for further chemical transformation.
Fissisternoids A and B, two 2′,5′-quinodihydrochalcone-based meroterpenoid enantiomers with unusual carbon skeletons from Fissistigma bracteolatum
Authors: Xue Gui-Min , Zhao Chen-Guang , Xue Jin-Feng , Chen Hui , Zhao Zhen-Zhu , Si Ying-Ying , Du Kun , Zhi Yan-Le , Feng Wei-Sheng
Published: November 2021

Compound 1 represents an unprecedented meroterpenoid featuring a unique tricyclo [3,3,1,01′,5′] decane central framework and 2 possesses a rare 6/6/5/4 tetracyclic carbon skeleton were isolated from Fissistigma bracteolatum.
Mechanistic insight of structural and optical properties of BiOCl in the presence of CNTs and investigating photodegradation of phenol by BiOCl/CNT composites
Authors: Sharma Nikita , Veres Bence , Dhiman Pranjal , Pap Zsolt , Baán Kornélia , Garg Seema , Hernadi Klara
Published: November 2021

In this work, we have synthesized composites of BiOCl with carbon nanotubes (CNTs) via a hydrothermal method.
Highly efficient visible light active Cu–ZnO/S-g-C3N4 nanocomposites for efficient photocatalytic degradation of organic pollutants
Authors: Javed Mohsin , Qamar Muhammad Azam , Shahid Sammia , Alsaab Hashem O. , Asif Salma
Published: November 2021

The photocatalytic activity of photocatalyst is severely hampered by limited visible light harvesting and unwanted fast recombination of photogenerated e− and h+.
Topology optimization of a packed bed microreactor involving pressure driven non-Newtonian fluids
Authors: Bhattacharjee Debdeep , Atta Arnab
Published: November 2021

Multivariable optimization is an important task for a microreactor to operate with better control and efficacy.
How do H2 oxidation molecular catalysts assemble onto carbon nanotube electrodes? A crosstalk between electrochemical and multi-physical characterization techniques
Authors: Ghedjatti Ahmed , Coutard Nathan , Calvillo Laura , Granozzi Gaetano , Reuillard Bertrand , Artero Vincent , Guetaz Laure , Lyonnard Sandrine , Okuno Hanako , Chenevier Pascale
Published: November 2021

How do efficient hydrogen-oxidation molecular electrocatalysts connect onto their carbon nanotube conductive support? A coupled neutron scattering SANS and STEM electron microscopy study to observe soft active matter organizing on 3D nanosurfaces.
Generation of organo-alkaline earth metal complexes from non-polar unsaturated molecules and their synthetic applications
Authors: Watanabe Kohei , Pang Jia Hao , Takita Ryo , Chiba Shunsuke
Published: November 2021

In this perspective, we highlight the recent development of metallation protocols of non-polar unsaturated molecules for the generation of organo-alkaline earth metal compounds and their applications in chemical synthesis and catalysis.
Valorisation of glycerol through catalytic hydrogenolysis routes for sustainable production of value-added C3 chemicals: current and future trends
Authors: Chun Minh Adrian Loy , Samudrala Shanthi Priya , Bhattacharya Sankar
Published: November 2021

The search for sustainable routes for the production of C3 chemicals by using renewable feedstocks has attracted significant interest from academic and industrial communities to alleviate the shortage of fossil fuels.
Screening versatile water/adsorbent working pairs for wide operating conditions of adsorption heat pumps
Authors: Liu Zhilu , Li Wei , Cai Shanshan , Tu Zhengkai , Luo Xiaobing , Li Song
Published: November 2021

Computational screening of 231 adsorbent/water working pairs from experimental water adsorption isotherm database for AHPs is carried out based on effective coefficient of performance and effective temperature lift under practical working condition.
Gas adsorption in the topologically disordered Fe-BTC framework
Authors: Sapnik Adam F. , Ashling Christopher W. , Macreadie Lauren K. , Lee Seok J. , Johnson Timothy , Telfer Shane G. , Bennett Thomas D.
Published: November 2021

Fe-BTC, a disordered metal–organic framework, exhibits clear discrimination of propene and propane compared to its crystalline counterpart MIL-100.
Precise control over the silica shell thickness and finding the optimal thickness for the peak heat diffusion property of AuNR@SiO2
Authors: Yang Wonseok , Kaur Sandeep , Kim Yong Duk , Kim Jung-Mu , Lee Seung Hee , Lim Dong-Kwon
Published: November 2021

Silica-coated gold nanorods (AuNRs) with slica shell thickness of 20 nm exhibit the highest photothermal performance, which is beneficial for various nanophotonic applications in materials science.
Computational study, synthesis and evaluation of active peptides derived from Parasporin-2 and spike protein from Alphacoronavirus against colorectal cancer cells
Authors: Cruz Jenniffer , Suárez-Barrera Miguel Orlando , Rondón-Villarreal Paola , Olarte-Diaz Andrés , Guzmán Fanny , Visser Lydia , Rueda-Forero Nohora Juliana
Published: November 2021

Parasporin-2Aa1 (PS2Aa1) is a toxic protein of 37 KDa (30 kDa, activated form produced by proteolysis) that was shown to be cytotoxic against specific human cancer cells, although its mechanism of action has not been elucidated yet. In order to study the role of some native peptide fragments of proteins on anticancer activity, here we investigated the cytotoxic effect of peptide fragments from domain-1 of PS2Aa1 and one of the loops present in the binding region of the virus spike protein from Alphacoronavirus (HCoV-229E), the latter according to scientific reports, who showed interaction with the human APN (h-APN) receptor, evidence corroborated through computational simulations, and thus being possible active against colon cancer cells. Peptides namely P264-G274, Loop1-PS2Aa, and Loop2-PS2Aa were synthesized using the Fmoc solid-phase synthesis and characterized by mass spectrometry (MS). Additionally, one region from loop 1 of HCoV-229E, Loop1-HCoV-229E, was also synthesized and characterized. The A4W-GGN5 anticancer peptide and 5-fluorouracil (5-FU) were taken as a control in all experiments. Circular dichroism revealed an α-helix structure for the peptides derived from PS2Aa1 (P264-G274, Loop1-PS2Aa, and Loop2-PS2Aa) and β-laminar structure for the peptide derived from Alphacoronavirus spike protein Loop1-HCoV-229E. Peptides showed a hemolysis percentage of less than 20% at 100 µM concentration. Besides, peptides exhibited stronger anticancer activity against SW480 and SW620 cells after exposure for 48 h. Likewise, these compounds showed significantly lower toxicity against normal cells CHO-K1. The results suggest that native peptide fragments from Ps2Aa1 may be optimized as a novel potential cancer-therapeutic agents.
Deexcitation rate coefficients of C3 by collision with H2 at low temperatures
Authors: Santander Carlos , Denis-Alpizar Otoniel , Cárdenas Carlos
Published: November 2021

Context. An accurate analysis of the physical-chemical conditions in the regions of the interstellar medium in which C3 is observed requires knowing the collisional rate coefficients of this molecule with He, H2, electrons, and H.

Aims. The main goals of this study are to present the first potential energy surface for the C3 +H2 complex, to study the dynamics of the system, and to report a set of rate coefficients at low temperature for the lower rotational states of C3 with para- and ortho-H2.

Methods. A large grid of ab initio energies was computed at the explicitly correlated coupled-cluster with single-, double-, and perturbative triple-excitation level of theory, together with the augmented correlation-consistent quadruple zeta basis set (CCSD(T)-F12a/aug-cc-pVQZ). This grid of energies was fit to an analytical function. The potential energy surface was employed in close-coupling calculations at low collisional energies.

Results. We present a high-level four-dimensional potential energy surface (PES) for studying the collision of C3 with H2. The global minimum of the surface is found in the linear HH-CCC configuration. Rotational deexcitation state-to-state cross sections of C3 by collision with para- and ortho-H2 are computed. Furthermore, a reduced two-dimensional surface is developed by averaging the surface over the orientation of H2. The cross sections for the collision with para-H2 using this approximation and those from the four-dimensional PES agree excellently. Finally, a set of rotational rate coefficients for the collision of C3 with para- and ortho-H2 at low temperatures are reported.
Power-based application of frequency-averaged 𝓁1-norm regularisation technique for the synthesis of accelerating indoor tyre pass-by noise
Authors: Papaioannou Athanasios , Elliott Stephen J. , Cheer Jordan , Cuenca Jacques , Alkmim Mansour
Published: November 2021

Pass-by noise contribution analysis is an engineering procedure employed to estimate the contributions from various noise sources on a vehicle to the overall sound pressure level. This can be realised by placing a set of microphones close to the various sources to estimate their source strengths and then synthesising the response at a far-field linear array in the presence of the remaining sources. The results described in this paper rely on measured near-field pressure data close to the tyres of an electric vehicle under accelerating conditions. The number and position of the estimated virtual source strengths used is a compromise between complexity and accuracy, which has previously been addressed mostly empirically. A power-based, frequency-averaged 𝓁1-norm regularisation technique is investigated to optimise the equivalent source position and strength for one operating tyre and, subsequently, the far-field pass-by noise pressure estimates. It is shown that for the tyre under investigation, optimising the positions of only two equivalent sources over the frequency range of interest gives a good representation of the measured far-field spectra.
Characterization of neutron emission during pulse mode of low output electronic neutron generator
Authors: Bily Tomas , Huml Ondrej
Published: November 2021

The paper deals with the characterization of the neutron output during operation the neutron generator in the pulsing mode. The characterization is performed by a cadmium covered He-3 detector. First, the adequacy of a cadmium covered He-3 detector to study the pulsed mode operation of neutron generator is assessed using Monte Carlo simulations in MCNP6 code. Second, the pulsing mode operation of the D-D P-385 Thermo Fisher Scientific neutron generator with a maximal neutron output of 7 x 106 n/s is studied. The study shows the dependence of neutron emission and pulse shapes on the frequency, duty factor, high voltage and beam current.
Numerical and experimental characterization of the reaction rates in the core of the CNESTEN’s TRIGA Mark II research reactor
Authors: Ghninou H. , Gruel A. , Lyoussi A. , Reynard-Carette C. , El Younoussi C. , El Bakkari B. , Nacir B. , Boulaich Y. , Bounouira H.
Published: November 2021

Education, training and isotopes production are the most important uses of the Moroccan 2 MW TRIGA Mark II reactor situated at the National Center for Energy Sciences and Nuclear Techniques (CNESTEN, Morocco). To develop new R&D projects in research reactors, the particular and advanced knowledge of neutron and photon flux distribution, within and around the reactor core, is crucial. In order to precisely preparing the experiments in the CNESTEN’s TRIGA reactor, a detailed model was developed using the 3D continuous energy Monte Carlo code TRIPOLI-4 and the continuous energy cross-section data from the JEFF3.1.1 nuclear data library. This new model was used to carry out preliminary neutron and photon calculations to estimate flux levels in the irradiation channels as well as to calculate kinetic parameters of the reactor, core excess reactivity, integral control rods worth and power peaking factors. As a first step of the validation of the model, the obtained results were compared with the experimental ones available in the Final Safety Analysis Report (FSAR) of the TRIGA reactor. A study is being carried out at the end of which the results will be published as an evaluated benchmark. Furthermore, this work aims at experimentally characterize the reaction rates in various irradiation channels inside and outside the reactor core. The measurements are carried out using the neutron activation technique. To set up the experimental design for the activation experiments a series of preliminary calculations were performed using the TRIPOLI-4 model to calculate the expected gamma flux/intensity levels of various materials after irradiations in different positions in the irradiation facilities. Different activation foils with known characteristics are then irradiated and the activity of several isotopes is measured with the Gamma Spectrometry Method. The measured relative reaction rates are then compared with the calculated ones evaluated through the new TRIPOLI-4 reactor model. Fairly good agreement was found, which indicates that the new computational model is accurate enough to reproduce experiments.
Assessment of Irradiation Performance in the Jules Horowitz Reactor (JHR) using the CARMEN Measuring Device
Authors: Blanchet David , Antony Muriel , Carcreff Hubert , François Sébastien , Guimbal Philippe , Pouchin Bernard
Published: November 2021

The development of the JHR experimental devices rely on the operational feedback from previous French material testing reactors (i.e. SILOE and OSIRIS). The experimental devices used for the irradiation of structural material were already facing technological limitations, in particular regarding the control of irradiation temperature and of the thermal gradients in the experimental samples, which is essential to ensure the quality of the experiments. Obtaining satisfactory thermal fields (in compliance with the setpoint and the homogeneity) is all the more difficult as the level of nuclear heating is higher in the JHR. This paper attempts to characterize the irradiation conditions in different experimental positions of the JHR and to compare them with the conditions and the empirical criteria of maximum acceptable temperature measured in OSIRIS. The study shows that the irradiation conditions obtained inside the experimental devices can sometimes be significantly different from the measured conditions using instrumentation devices. The interpretation of the experimental results and their transposition to other situations will always require a calculation versus measurement adjustment and the intensive use of computer simulation. However, despite all simulation and transposition efforts, the control of temperature conditions is not yet fully demonstrated and nothing will ultimately replace experimental validation.
CABRI test events monitoring through three measurement systems
Authors: Grando Quentin , Lebreton Léna , Chevalier Vincent , Di Salvo Jacques , Eymery Stéphane , Gaillard Claude , Monchalin Nathalie , Guillot Jérôme
Published: November 2021

The CABRI experimental pulse reactor, located at the Cadarache nuclear research center, southern France, is devoted to the study of Reactivity Initiated Accidents (RIA). When the thermal-hydraulic conditions representative of a pressurized water nuclear reactor are reached (mostly temperature, pressure and flowrate conditions), a fuel test rod is submitted to a power excursion, triggered by the specific 3He reactivity injection system, in order to simulate a control rod ejection accident. The experiment, managed by IRSN, aims at studying both the fuel and cladding behavior of the test rod placed into the center of the reactor during the power excursion.

Several test rods pre-irradiated in pressurized nuclear power plants and with different characteristics (burn up, cladding material, fuel type, Zirconia thickness) are considered for the programs performed in the CABRI reactor.

Physical phenomena occurring during the power transient are monitored by various measuring systems designed or operated by IRSN. Each system provides information linked with the different phases of the experiment. Three main measuring systems will be considered in this paper:

• The test devices, a sample holder that is also implemented with almost fifty sensors used to monitor the environmental parameters in the test channel such as temperature and pressure, and to control the rod behavior during the test sequence;

• The Hodoscope, an online fuel motion measurement system, which aims at analyzing the fuel motion deduced from the detection of fast neutrons emitted by the test rod, with a time step of 1ms during the transient;

• The IRIS facility, conceived to perform X-ray radiography and tomography imaging before and after a power transient thanks to a linear electron accelerator, as well as quantitative gamma scanning analyses.

During the experimental sequence, different events are recorded. This paper focuses on a cladding failure that occurred during the transient and that can be revealed by the three systems mentioned above. The test device instrumentation allows to determine the timing of the failure and to analyze its consequences in the vicinity of the test rod from a thermal and hydraulic point of view, while the hodoscope measures fuel elongation and relocation during the power excursion.

The IRIS facility, then, helps to confirm the failure, its location and its extent. These three systems are complementary and they allow the analysis of the same event from different perspectives. Their combination will ease the interpretation of the events in the next steps for the test results analysis. The study case taken into account in this paper concerns nuclear fuel after three irradiation cycles in a commercial PWR.
Measurement of prompt gamma field above the VR-1 water level
Authors: Czakoj Tomáš , Košťál Michal , Matěj Zdeněk , Losa Evžen , Šimon Jan , Mravec Filip , Cvachovec František
Published: November 2021

Pool-type reactors are an excellent source of high energy photons without neutrons because the water above fuel acts as an outstanding neutron shielding, whereas for high energy photons, it is nearly transparent. The absence of neutrons is a valuable property essential for testing semiconductor detectors because they are sensitive to neutrons, which might cause their damage. The high energy gammas are worth studying because they are responsible for radiation induced heating of reactor internal components in energy producing reactors, which might lead to their radiation induced damage by void swelling. At this effect, the helium produced in (n,α) reactions influenced by locally increased temperature clusters into bigger bubbles, which are increasing material volume, and therefore changing the geometry of internals. The referred method could be utilized e.g. for resource exploration by detecting prompt capture gammas. The prompt gamma field was measured at the VR-1 reactor with two different cores and water levels. The stilbene measurements showed relatively good agreement with the spectrum shape computed by MCNP6.2. An important result is a confirmation that the stilbene deconvolution matrix can be used with a rotated crystal. The testing measurement with HPGe detectors showed a possibility for measurement in such type of geometry.