bluuebunny/crossref_metadata_2025_split huggingface dataset:
One‐pot Catalytic Conversion of Cellulose to Sorbitol and Isosorbide over Bifunctional Ni/TaOPO4 Catalysts
Authors: Wu Yuchen , He Minyao , Liu Xuefei , Wang Xincheng , Song Yongji , Li Cuiqing , Liu Shanshan , Huang Long 
Published: July 2022

AbstractPreparation of isosorbide from cellulose by a catalytic one‐pot method under hydrothermal conditions is studied. Phosphate tantalum (TaOPO4) was prepared and used as support for the preparation of Ni/TaOPO4 via impregnation of Ni. The catalyst was characterized by X‐ray diffraction, H2‐TPR, NH3‐TPD, pyridine FTIR and Raman spectroscopy analysis. Results showed that the 5Ni/TaOPO4 (5 % loading of Ni) with a Brønsted/Lewis site (B/L) ratio of 0.153 showed the best catalytic performance and the total yields of sorbitol and isosorbide from cellulose reached 43 % under the conditions of 200 °C and 3 MPa H2 for 24 h. Both Lewis and Brønsted acid sites played crucial roles for the decomposition and dehydration reactions. The synergy of surface acid sites and reduction sites enhanced the cascade dehydration and hydrogenation reactions during the conversion of cellulose to isosorbide. This research is expected to broach a solution for the development of novel solid acid catalysts for the conversion of sugars into platform compounds.
Preparation of Paramylon Multifilament by Using the Viscose Method
Authors: Shibakami Motonari 
Published: July 2022

AbstractThe feasibility of preparing a novel wet‐spun multifilament derived from paramylon‐a linear β‐1,3‐glucan‐is investigated in this study. The decomposition temperature of the paramylon multifilament (∼300 °C) exceeds that of a wet‐spun cellulose one (∼270 °C). The distinctive feature of the paramylon multifilament is that its moisture regain is considerably higher than that of the cellulose multifilament (∼16 % vs ∼11 %). Scanning electron microscopy (SEM) observations of a homogenized aqueous dispersion containing paramylon multifilaments revealed that the shear‐force‐resistant and water‐insoluble fibrils detach from the paramylon multifilament, whereas the cellulose filament remains almost intact. SEM images provided two insights. First, the paramylon filament comprises many fibrils. Second, the adhesion between fibrils is susceptible to water molecules. The higher moisture regain is ascribable to this assembly architecture, i. e., the adhesion between the fibrils decreases upon exposure to moisture, which increases the surface area and fosters much more water absorption than that in the cellulose filament.
Ru Nanoparticles on Carbon Skeletons for an Efficient Hydrogen Evolution Reaction in Alkaline Electrolyte
Authors: Cao Youwei , Li Jinming , Li Yejun , Duan Ran , He Jun , Qi Weihong 
Published: July 2022

AbstractThe search of alkaline HER electrocatalysts with high performance have attracted great research attentions in recent years. For the construction of the electrocatalysts, a stable conductive substrate is generally required to the uniform distribution of the catalytic materials, where carbon‐based materials are widely utilized. Herein, porous carbon skeletons were prepared after the annealing treatment of Al‐porous coordination polymers with high specific surface area as the substrates for the growth of Ru nanoparticles via wet chemical reduction. The obtained electrocatalysts show a low overpotential of 39 mV at a current density of 10 mA cm−2 and a small Tafel slope of 26 mV dec−1 in 1 M KOH, outperforming the commercial Pt/C. The present work may provide new insights for the design of economy and high‐efficiency electrocatalysts for hydrogen production.
Identification of Potential Dual Farnesol X Receptor/Retinoid X Receptor α Agonists Based on Machine Learning Models, ADMET Prediction and Molecular Docking
Authors: Yang Ruo‐qi , Xia Yu , Xian Jin , Yu Hui‐juan , Yan Bin , Cheng Bin 
Published: July 2022

AbstractNuclear receptors (NRs) play a crucial role in the pathogenesis of metabolic syndrome. Farnesol X receptor (FXR) and retinoid X receptor (RXR) are members of the NR superfamily and are usually present as heterodimers in vivo. Screening for multi‐target NR activators is of great importance due to the complex pathogenesis of metabolic diseases. Virtual screening is often used for drug discovery. In this study, we first collected data on relevant compounds and subsequently constructed three machine learning models (Random Forest, Support Vector Machine, and Artificial Neural Network) with molecular descriptors. We then performed model fusion based on the soft voting strategy and the prediction accuracies of the fused models were 85.2 % for the FXR external validation set and 84.3 % for the RXRα external validation set, followed by virtual screening of compounds in the ZINC database according to a model score threshold of 0.7. The 499 hits commonly selected by both models were then subjected to a drug‐likeness filter and ADMET prediction using appropriate bioavailability parameters. The 10 compounds that met the criteria were processed by molecular docking using the AutoDock Vina software. The results showed that we screened four potential dual FXR/RXRα agonists with binding energies less than −8.0 kcal/mol for both targets (ZINC1557163, ZINC14824986, ZINC5273978 and ZINC40394465).
Tristable Memory Devices Based on Soluble Polyimides Containing Pendant Carbazole and Phenyl Groups
Authors: Chen Fang‐Yuan , Gao Yang , Zhu Ya‐Liang , Hu Kai‐Tai , Nan Jun‐Yi , Shen Ying‐Zhong 
Published: July 2022

AbstractAs an important component of highly functional macromolecule semiconductor, two kinds of new diamine monomers, bis(5‐amino‐6‐methoxy‐[1,1’‐biphenyl]‐3‐yl) methanone (BAMBPM) and bis(5‐amino‐4’‐(9H‐carbazol‐9‐yl)‐6‐methoxy‐[1,1’‐biphenyl]‐3‐yl) methanone (BACzMBPM) were used as raw materials. Two kinds of soluble aromatic polyimides were prepared from BAMBPM and BACzMBPM by polycondensation with 2,2’,3,3’‐biphenyl tetracarboxylic dianhydride (BPDA) via a two‐step procedure. The obtained polyimides were sufficiently characterized, and showed superior organic solubility and excellent thermal stability, with a weight loss of 5 % weight loss above 300 °C. Memory devices with Al/polyimide/ITO structure were prepared by the traditional method of solution spin coating. Both devices show tristable characteristics, with high ON/OFF current ratios as high as 104 and long maintenance times of 104 seconds in the environmental atmosphere.
Bis(thio)carbohydrazone Luminogens with AIEE and ACQ Features and Their In Silico Investigations with SARS‐CoV‐2
Authors: Mohammed Hashim K. K. , Manoj E. , Prathapachandra Kurup M. R. 
Published: July 2022

AbstractHerein, we report two novel multidentate luminogen proligands bis(3,5‐diiodosalicylidene) carbohydrazone (H4L1) and bis(3,5‐diiodosalicylidene) thiocarbohydrazone (H4L2), which are suitable candidates for biomedical applications. Though the thiocarbohydrazone H4L2 shows aggregation caused quenching (ACQ), the carbohydrazone H4L1 exhibits stronger fluorescence due to aggregation induced emission enhancement (AIEE). Molecular docking studies of H4L1 and H4L2 along with four similar (thio)carbohydrazones with the active sites of SARS‐CoV‐2 main protease 3CLpro reveals that the thiocarbohydrazones, in general, are showing better propensity compared to their oxygen analogues. Both the thiocarbohydrazones and the carbohydrazones, however, exhibit better binding potential at the active sites than that of some of the repurposed drugs such as chloroquine, hydroxychloroquine, lopinavir, ritonavir, darunavir and remdesivir. Also, the carbohydrazone H4L1 can be a better bioprobe compared to H4L2 as the former is found to have better binding potential with SARS‐CoV‐2 spike glycoprotein along with AIEE feature.
Polyacrylonitrile Crosslinked with Diethylenetriamine and Its Use for the Removal of Lead Ions from Aquatic Systems
Authors: Archana Gupta Dr 
Published: July 2022

AbstractLead ions have become a pivotal concern for the global community and spurred a wide spectrum of research for the development of new generation decontamination materials. Herein, a highly effective detoxifying materials is presented for the removal of lead ion. Chelating beads of macroporous acrylonitrile‐ethyleneglycoldimethacrylate copolymer was prepared using suspension polymerization method and it was modified using diethylenetriamine to improve its ability to remove lead ions from aqueous solutions. The amine modified beads were used to extract lead ions by batch methodology at pH (5.0), the experiment was done at room temperature with varied metal concentrations ranging from (4.8309 to 2.4154 mmol L−1). In the single metal system, polyacrylonitrile diethylene‐triamine (PAN‐DETA) was found to adsorb lead ions. Functionalized polymer was characterized using Fourier transform infrared spectroscopy (FT‐IR) to know the functional group of polymers. The morphology and rise in nitrogen content of functionalized polymer was investigated using scanning electron microscope and an X‐ray energy dispersive spectrometer (SEM‐EDX). The morphology of the beads changed little when they were reacted to diethylenetriamine, as confirmed by a SEM image. According to a kinetics study, maximal sorption occurred within one hour.
Synthesis and Potentiometric Sensor Applications of a Hydrazone Derivative Molecule: Fast and Selective Determination of Cobalt(II) Ions
Authors: Özbek Oguz , Kalay Erbay , Cetin Alper , Isildak Ömer , Sinan Tokalı Feyzi , Nuri Aslan Osman , Isildak Ibrahim 
Published: July 2022

AbstractIn this study, a simple and highly selective potentiometric sensor has been developed for the determination of cobalt(II) ions based on a poly(vinly chloride) (PVC) membrane. As an ionophore, a hydrazone derivative molecule (3) was synthesized for the first time, and its characterization was completed using NMR, FT‐IR and Q‐TOF spectroscopic techniques. The developed sensor works well in the linear concentration range of 1.0×10−6–1.0×10−1 Μ with Nernstian slope of 28.6±1.7 mV/decade of activity. The developed cobalt(II)–selective sensor has a low detection limit of 3.09×10−7 Μ, and a very fast response time of 5 seconds. The sensor, which exhibits a highly selective behaviour towards cobalt(II) ions compared to other metal cations, works in the pH range of 6.0–10.0 without being affected by changes in pH. The developed sensor could be used as an indicator electrode in potentiometric titration of Co(II) ions with EDTA. Finally, the developed cobalt(II)‐selective sensor was successfully used for the determination of Co(II) in various water samples.
Gold‐Nanoparticles‐Decorated ZrO2‐CuO Nanocomposites: Synthesis, Characterization and A Novel Platform for Electrocatalytic Formaldehyde Oxidation
Authors: Özdokur Kemal Volkan , Koçak Çağrı Ceylan , Eden Çiğdem , Demir Zeynep , Çirak Çağrı , Yavuz Emre , Çağlar Bülent 
Published: July 2022

AbstractIn this study, gold nanoparticles decorated copper oxide‐ zirconium oxide mixture has been deposited on glassy carbon electrode surface by simple electrochemical technique. The obtained composite surface has been investigated by electrochemical impedance spectroscopy, scanning electron microscopy, energy dispersive X‐ray spectroscopy, X‐ray diffraction spectroscopy, X‐ray photoelectron spectroscopy in detail. The results of SEM images, XPS and XRD data indicated the surface of ZrO2‐CuO composite was successfully decorated with Au nanoparticles. The resulting ZrO2‐CuO/Au nanocomposite contained about 1.48 % Au nanoparticles with 70 nm average diameter. Then, the catalytic performance of ZrO2‐CuO/Au nanocomposites was investigated by using formaldehyde oxidation. The comparative studies have been revealed that the ZrO2‐CuO/Au nanocomposites exhibited a better current density towards formaldehyde oxidation than that of bare, ZrO2‐CuO, and Au modified electrodes in alkaline media. According to the best of our knowledge, this is the first study dealing with the usage of ZrO2‐CuO/Au nanocomposites in formaldehyde oxidation. As the electrochemically fabricated, stable ZrO2‐CuO/Au surface improved catalytic activity towards formaldehyde oxidation, this material is a promising candidate for application in fuel cells and removal of formaldehyde from aqueous solutions.
Determination of Sulfite Content in Wet FGD Slurry by No‐Acid‐Additive Iodimetry: Experimental and DFT Studies
Authors: Fang Xiaowei , He Yudong , Li Xinghua , Tao Ming , Yu Zhao , Wang Ze 
Published: July 2022

AbstractIn this paper, experimental and density functional theory (DFT) studies on determining sulfite content in wet flue gas desulfurization (FGD) slurry by no‐acid‐additive iodimetry were carried out. Three different raw materials of slurry, filtrate, and filter residue were employed to react with iodine. The measurement accuracy of acid‐additive iodimetry and no‐acid‐additive iodimetry was compared by conducting the reactions in an acidic open system (AOS) and non‐acidic open system (NAOS). It was found that no‐acid‐additive iodimetry has a higher measurement accuracy compared to that of acid‐additive iodimetry, even though acid‐additive iodimetry could slightly accelerate the reactions. In no‐acid‐additive iodimetry, it was confirmed by DFT calculations that SO32−, HSO3−, and H2SO3 had different reaction mechanisms when reacting with iodine, and SO32− showed the lowest energy barrier of 5.78 kcal/mol. According to the relative abundance of SO32−, HSO3− and H2SO3, the dominant reaction pathway of sulfite reacting with iodine could be summarized as
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Lawesson's Reagent‐Mediated Deoxygenation Reactions
Authors: Shi Tao , Wang Xiaodong , Xiong Yongxia , Yin Gaofeng , Liu Linyi , Wang Zhen 
Published: July 2022

AbstractIn recent years, some new functions of Lawesson's reagent have been revealed, among which the deoxygenation reactions account for the most and have been applied in the syntheses of natural products and functional materials. However, this field has not been reviewed in detail. In continuation of our research interest in sulfur chemistry, herein we reviewed the recent advances in LR‐mediated deoxygenation reactions from the following four aspects: deoxygenation, dehydration, decarbonylation, and miscellaneous. This review not only may provide ideas for removing oxygen atoms from various functional groups, but also may promote the divergent syntheses of natural products in different families.
In‐silico Computational Investigations of AntiViral Lignan Derivatives as Potent Inhibitors of SARS CoV‐2
Authors: Sureja Dipen K. , Shah Ashish P. , Gajjar Normi D. , Jadeja Shwetaba B. , Bodiwala Kunjan B. , Dhameliya Tejas M. 
Published: July 2022

AbstractDue to alarming outbreak of pandemic COVID‐19 in recent times, there is a strong need to discover and identify new antiviral agents acting against SARS CoV‐2. Among natural products, lignan derivatives have been found effective against several viral strains including SARS CoV‐2. Total of twenty‐seven reported antiviral lignan derivatives of plant origin have been selected for computational studies to identify the potent inhibitors of SARS CoV‐2. Molecular docking study has been carried out in order to predict and describe molecular interaction between active site of enzyme and lignan derivatives. Out of identified hits, clemastatin B and erythro‐strebluslignanol G demonstrated stronger binding and high affinity with all selected proteins. Molecular dynamics simulation studies of clemastin B and savinin against promising targets of SARS CoV‐2 have revealed their inhibitory potential against SARS CoV‐2. In fine, in‐silico computational studies have provided initial breakthrough in design and discovery of potential SARS CoV‐2 inhibitors.
Stereoselective Synthetic Strategies to (−)‐Cannabidiol
Authors: Maiocchi Alice , Barbieri Jacopo , Fasano Valerio , Passarella Daniele 
Published: July 2022

Abstract(−)‐Cannabidiol (CBD) is a non‐psychoactive compound that has already found many medical applications, from the treatment of epilepsy to other neurological disorders. (−)‐CBD is usually extracted from Cannabis Sativa, but unfortunately, its isolation among many other structurally related cannabinoids can be challenging. This, along with the increased demand for (−)‐CBD, prompted chemists to come up with synthetic strategies that could afford this cannabinoid in good yield and high enantiopurity. Herein, we aim to review the fundamental strategies employed in the stereoselective synthesis of (−)‐cannabidiol, spanning from classic approaches to automated ones, highlighting the challenges encountered in the total synthesis of this cannabinoid.
Dysfunction of the retromer complex system contributes to amyloid and tau pathology in a stem cell model of Down syndrome
Authors: Curtis Mary Elizabeth , Smith Tiffany , Blass Benjamin E. , Praticò Domenico 
Published: July 2022

AbstractIntroductionRetromer complex proteins are decreased in Down syndrome (DS) brains and correlate inversely with brain amyloidosis. However, whether retromer dysfunction contributes to the amyloid beta (Aβ) and tau neuropathology of DS remains unknown.MethodsHuman trisomic induced Pluripotent Stem Cells (iPSCs) and isogenic controls were differentiated into forebrain neurons, and changes in retromer proteins, tau phosphorylated epitopes, and Aβ levels were assessed in euploid and trisomic neurons using western blot and enzyme‐linked immunosorbent assay (ELISA). Genetic overexpression and pharmacological retromer stabilization were used to determine the functional role of the retromer complex system in modulating amyloid and tau pathology.ResultsTrisomic neurons developed age‐dependent retromer core protein deficiency associated with accumulation of Aβ peptides and phosphorylated tau isoforms. Enhancing retromer function through overexpression or pharmacological retromer stabilization reduced amyloid and tau pathology in trisomic neurons. However, the effect was greater using a pharmacological approach, suggesting that targeting the complex stability may be more effective in addressing this neuropathology in DS.DiscussionOur results demonstrate that the retromer complex is directly involved in the development of the neuropathologic phenotype in DS, and that pharmacological stabilization of the complex should be considered as a novel therapeutic tool in people with DS.
Home health utilization association with discharge to community for people with dementia
Authors: Knox Sara , Downer Brian , Haas Allen , Ottenbacher Kenneth J. 
Published: July 2022

AbstractIntroductionThe objective of this study was to identify home health utilization factors associated with successful discharge to community after home health care for patients with and without Alzheimer's disease and related dementias (ADRD).MethodsThis was a retrospective study of 100% national Medicare home health data files (2016 to 2017). Multilevel logistic regression was used to study the relationship of home health utilization with a modified definition of successful discharge to community (M‐SDC) after home health (no readmission or discharge within 30 days). Significant interactions were identified using backward selection. The associations between domains were examined in a model stratified by ADRD, with and without controlling for mobility, self‐care, and caregiver assistance.ResultsThe cohort consisted of 535,691 patients, 18.0% with ADRD. The overall M‐SDC rate was 92.1%. The likelihood of M‐SDC was increased when physical therapy services were provided, episodes of care were longer than 15 days, and the total number of therapy visits was greater than 10. The likelihood of M‐SDC decreased when speech therapy, nursing, and home health aide services were provided and when patients were discharged early. When controlling for mobility, self‐care, and caregiver support, length of home health episode was the only characteristic that showed a significant interaction with ADRD.DiscussionThe results of this study indicate that the provision of physical therapy services and moderate lengths of care and volume of visits are associated with increased likelihood of M‐SDC. A decreased likelihood of M‐SDC when speech therapy, nursing, and home health aide services are delivered may be a proxy indicator of patient acuity and disease severity and needs to be further investigated. An important next step in understanding home health access and outcomes for people with ADRD is to examine the impact of the Patient‐Driven Groupings Model on home health utilization characteristics, especially length of episodes.Highlights
Most people remain in the community after discharge from home health.
Likelihood of modified successful discharge to community (M‐SDC) increased with physical therapy, longer episodes, and more than 10 visits.
Likelihood of M‐SDC decreased with speech therapy, skilled nursing, home health aide visits, and early discharge.
Longer home health episodes increased likelihood of M‐SDC for people with Alzheimer's disease and related dementias.
Nitrogen removal and microbial mechanisms in a novel tubular bioreactor‐enhanced floating treatment wetland for the treatment of high nitrate river water
Authors: Cui He , Yang Yinchuan , Zhang Xin , Dong Lei , Yang Yifeng , Huang Minsheng , He Yan , Lu Xueqin , Zhen Guangyin 
Published: July 2022

AbstractA novel tubular bioreactor‐enhanced floating treatment wetland (TB‐EFTW) was developed for the in situ treatment of high nitrate river water. When compared with the enhanced floating treatment wetland (EFTW), the TB‐EFTW system achieved 30% higher total nitrogen removal efficiency. Further, the average TN level of the TB‐EFTW effluent was below the Grade IV requirement (1.5 mg/L) specified in Chinese standard (GB3838‐2002). Microbial analysis revealed that both aerobic and anoxic denitrifying bacteria coexisted in the new system. The relative abundance of aerobic and anoxic denitrifiers were 42.69% and 22% at the middle and end of the tubular bioreactor (TB), respectively. It is reasonable to assume that effective nitrogen removal can mainly be attributed to the addition of solid carbon source and the spatial difference in DO distribution (oxic–anoxic areas in sequence) inside the TB. The initial investment cost and operating costs associated with the TB‐EFTW system are approximately 14,000 and 3500 yuan per 1000 m3 river water, respectively. Considering its low cost, minimal maintenance requirements, and effective nitrogen removal, this newly developed system can be regarded as a promising technology for treating high nitrate river water.Practitioner Points

A novel TB‐EFTW system was developed to upgrade traditional in situ treatment techniques.
The TB‐EFTW could achieve 30% higher nitrogen removal efficiency than EFTWs.
Both aerobic and anoxic denitrifying bacteria coexisted in the system.
The system shows better technical and economic performance compared with routine techniques.