bluuebunny/crossref_metadata_2025_split huggingface dataset:
Route‐Optimized Synthesis of Bagasse‐Derived Hierarchical Activated Carbon for Maximizing Volatile Organic Compound (VOC) Adsorption Capture Properties
Authors: Yang Fu , Lu Yutong , Li Wenhao , Tu Wenlong , Li Lulu , Wang Xuyu , Yuan Aihua , Pan Jianming 
Published: October 2021

AbstractThe deep exploration of adsorption preferential specific structural properties of waste biomass‐derived activated carbon(AC) adsorbent is significant but challenged in the light of the synthetic control. This work optimizes chemical activation routine of waste bagasse‐derived AC to fabricate high‐performance adsorbent. The resultant optimal AC affords outstanding structural properties (SBET=2832.2 m2 g−1, SLang=5478.3 m2 g−1, Vtotal=1.93 cm3 g−1). The pre‐carbonization method (using high‐temperature calcination or hydrothermal) and the implanting approach of KOH (impregnation or grinding method) were rationally tuned, and the corresponding effect on structural properties of AC and their adsorption capacity for volatile organic compounds(VOCs) were carefully studied for the first time. The obtained optimal BC‐1 adsorbent showed the highest adsorption capacity (1604.5 mg g−1 and 1679.5 mg g−1) of benzene and toluene, which is nearly 1.73 folds enhancement compared to others derived from comparative routes. This adsorption property is far superior to that of industrial AC. Meanwhile, the adsorption capacity and adsorption behavior were further demonstrated to be directly determined by the total pore volume and Langmuir surface area of the adsorbent through correlating adsorption properties with structural characters. Besides, we demonstrated the superior adsorption selectivity of C6H6/H2O(g) (61.22) and C7H8/H2O(g) (189.33) over BC‐1 under humid conditions predicted by the DIH (difference of the isosteric heats) equation.
Sulfenylation of Indoles Mediated by Iodine and Its Compounds
Authors: Mulina Olga M. , Ilovaisky Alexey I. , Terent'ev Alexander O. 
Published: October 2021

AbstractIndole represents one of the most common and important heterocyclic scaffolds omnipresent in a plenty of natural products and medicinal agents. Development of the synthetic routes to 3‐substituted indoles attracts a considerable attention due to a huge amount of biologically relevant molecules containing 3‐substituted indole moiety. Reactions of indoles halogenation, nitration, acylation, and alkylation at the 3d position have been known for several decades and continue developing now. Processes of indoles sulfenylation are much less studied. However, 3‐sulfenylated derivatives possess promising biological properties. This review summarizes nearly 100 references from the middle of the 20th century to 2021, concerning reactions of indoles sulfenylation mediated by iodine and its compounds. The manuscript is divided into the sections according to the classes of compounds used as sulfenylating agents.
Rheological Behavior of High Density Polyethylene (HDPE) Filled with Corn Stalk Biochar
Authors: Wang Yazhen , Liu Xinyu , Shi Zhen , Lin Yuxin , Yang Yonghui , Yang Qing , Dong Shaobo , Lan Tianyu 
Published: October 2021

AbstractCorn stalk (CS) was used as raw material to prepare biochar. Corn stalk biochar /HDPE composite (CSB/HDPE) was prepared by extrusion method with 3 wt% MA added. The effect of corn stalk biochar (CSB) on the rheological properties of HDPE under different conditions was studied. The interface performance of each component with HDPE was studied by using the Harmonic‐Mean interface equation. The purpose is to provide guidance for the processing and molding of materials by studying the rheological properties and interface properties of the materials. The results showed that, compared with CS, the interfacial tension between CSB and HDPE was lower; Research on dynamic rheological properties showed that an appropriate amount of CSB can improve the processing performance of HDPE; With the increase of CSB content, the stability of the composite system decreased, but the elasticity and viscosity increased correspondingly. The steady‐state rheological properties showed that shear induced compatibility occurs in the composite system at high shear rates; Compared with HDPE, 50 %CSB/HDPE was more sensitive to temperature and had higher viscous flow activation energy. In addition, the tensile strength and flexural strength of the composite material reached the maximum when the CSB content was 50 %, which were 28.69 MPa and 30.14 MPa, respectively. Overall, the study of rheological properties of materials provides guidance for the application of CSB in polymers and broadens the way of waste resources utilization.
Experimental and Computational Validation of Structural Features and BSA Binding Tendency of 5‐Hydroxy‐5‐trifluoromethyl‐3‐arylpyrazolines**
Authors: Kataria Ramesh , Vashisht Devika , Rani Payal , Sindhu Jayant , Kumar Sunil , Sharma Shikha , Sahoo Subash C. , Kumar Vinod , Kumar Mehta Surinder 
Published: October 2021

AbstractBovine serum albumin (BSA) serves as a model protein to explore drug‐protein interactions due to its structural similarities with Human serum albumin (HSA). In this report, the binding tendency of BSA protein with synthesized trifluoromethyl functionalized pyrazoles i. e., 5‐hydroxy‐3‐(p‐methoxyphenyl)‐5‐trifluoromethyl‐4,5‐dihydropyrazole‐1‐thiocarboxamide (2 a) and 5‐hydroxy‐3‐(p‐bromophenyl)‐5‐trifluoromethyl‐4,5‐dihydropyrazole‐1‐thiocarboxamide (2 b) was explored using spectroscopic techniques. The pyrazoles were synthesized by a one‐pot reaction and characterized with the help of single‐crystal X‐ray diffraction. The crystallographic parameters were found to be in close agreement with those evaluated computationally using density functional theory (DFT). Further, to explore the nature of interactions involved in binding, Hirshfeld surface analysis was carried out, which indicated the presence of non‐covalent interactions. Specifically, hydrogen bonding viz O−H, S−H and F−H were observed in both cases. As predicted by DFT based global reactivity descriptors, compound 2 a is chemically softer than 2 b. In silico molecular docking and molecular dynamic studies were also performed to validate the nature of binding interactions present in both cases.
A New Thiophene‐Appended Fluorescein‐Hydrazone‐Based Chromo‐Fluorogenic Sensor for the Screening of Hg2+ Ions in Real Water Samples
Authors: Roy Swapnadip , Mondal Tapashree , Dey Dhananjay , Mane Manoj V. , Panja Sujit S. 
Published: October 2021

AbstractA simple yet efficient, Hg2+ selective sensor, based on a fluroescein‐thiophene conjugate, namely, (Z)‐3′,6′‐dihydroxy‐2‐(((3‐methylthiophen‐2‐yl)methylene)amino)spiro[isoindoline‐1,9′‐xanthen]‐3‐one (FT) has been designed and synthesized. The compound was well characterized by analytical techniques such as HR‐MS, FTIR, UV‐visible absorption, steady‐state fluorescence and time‐resolved spectrophotometric techniques. Comprehensive analysis demonstrated FTas a highly specific and ultra‐sensitive sensor towards Hg2+ ions in presence of several other interfering metal ions in ethanol/H2O (9 : 1, v/v) at pH=7.2 buffered with 10 mM HEPES buffer at room temperature. The complexation of the probe FT with Hg2+ was well confirmed by ESI‐MS and FTIR spectral analysis. The detection limit of the probe FT towards Hg2+ was achieved down to 137 nM. The structure of ligand FT and FT‐Hg2+ complex were well corroborated by theoretical studies as well. In addition, the FT‐Hg2+ complex was found to be reversible in presence of di‐sodium EDTA and hence decipher its recyclability capabilities. The significance of the present probe FT lies in its successful application for the detection and quantification of Hg2+ in real water samples and logic gate fabrication for future incorporation in small organic molecule based efficient molecular devices.
Chitosan Matrix Encapsulation of α‐Lipoic Acid (LA) Anchored Gold Nanoparticles: A Combined Experimental and Theoretical Study
Authors: Gunupuru Ravi , Mehrotra Amritansh , Sairam Pinisetti Swami , Vyas Gaurav , Pandey Jitendra K , Sen Anik 
Published: October 2021

AbstractIn this article the competitive binding of citrate (2‐hydroxypropane‐1,2,3‐tricarboxylate), chitosan and α‐lipoic acid ((R)‐5‐(1,2‐dithiolan‐3‐yl) pentanoic acid, (LA) are tested on the surface of Gold Nanoparticle (AuNP). The chitosan matrix encapsulated gold nanoparticle resulted in colour reversibility in presence of α‐lipoic acid through partial ligand exchange mechanism. Different experimental analysis including TEM, EDX, spectrophotometry and FTIR were spectrometry performed to check the interaction mechanism and explain the colour reversibility. Binding and colour reversibility mechanism was also supported through the Density functional Theory calculations.
Carbon Dots‐in‐EuAPO‐5 Zeolite: Triple‐Emission for Multilevel Luminescence Anti‐Counterfeiting
Authors: Yu Xiaowei , Liu Kaikai , Zhang Hongyue , Wang Bolun , Ma Wenyan , Li Jiyang , Yu Jihong 
Published: October 2021

AbstractMultilevel luminescence materials have aroused wide attention for their advanced anti‐counterfeiting abilities. However, various complicated stimuli factors involved in multilevel luminescence anti‐counterfeiting (MlLA) limit the practical applications of such materials. Herein, carbon dots (CDs) are in situ introduced into Eu‐substituted AlPO4‐5 zeolite (named CDs@EuAPO‐5) via a solvent‐free thermal crystallization method, which exhibits triple emissions including pink fluorescence mainly associated with Eu3+ in the zeolite framework, blue fluorescence and green room temperature phosphorescence (RTP) associated with CDs. CDs are uniformly embedded in the EuAPO‐5 zeolite matrix. Such composite displays excellent photo‐, thermo‐, and solvent resistance, as well as long‐term storage‐stability. Moreover, the triple emissions of the composite only need two kinds of common excitation lights to trigger, without involving other complicated stimuli. A triple‐level luminescence anti‐counterfeiting (TlLA) label has been built, realizing facile, quick, and advanced luminescence anti‐counterfeiting that is hard to copy.
Remarkable Black‐Phase Robustness of CsPbI3 Nanocrystals Sealed in Solid SiO2/AlOx Sub‐Micron Particles
Authors: Lin Yue , Fan Xiaotong , Yang Xiao , Zheng Xi , Huang Weizhi , Shangguan Zhibin , Wang Yuhan , Kuo Hao‐Chung , Wu Tingzhu , Chen Zhong 
Published: October 2021

AbstractThis work combines the high‐temperature sintering method and atomic layer deposition (ALD) technique, and yields SiO2/AlOx–sealed γ–CsPbI3 nanocrystals (NCs). The black‐phase CsPbI3 NCs, scattered and encapsulated firmly in solid SiO2 sub‐micron particles, maintain in black phases against water soaking, ultraviolet irradiation, and heating, exhibiting remarkable phase stability. A new phase‐transition route, from γ via β to α phase without transferring into δ phase, has been discovered upon temperature increasing. The phase stability is ascribed to the high pressure exerted by the rigid SiO2 encapsulations, and its condensed amorphous structures that prevent the permeation of H2O molecules. Nanoscale coating of Al2O3 thin films, which are deposited on the surface of the CsPbI3‐SiO2 by ALD, enhances the protection against O2 infiltration, greatly elevating the high‐temperature stability of CsPbI3 NCs sealed inside, as the samples remain bright after 1‐h annealing in air at 400 °C. These fabrication and encapsulation techniques effectively prevent the formation of δ–CsPbI3 under harsh environment, bringing the high‐pressure preservation of black‐phase CsPbI3 from laboratory to industry toward potential applications in both photovoltaic and fluorescent areas.
Solvent Co‐Intercalation‐Induced Activation and Capacity Fade Mechanism of Few‐/Multi‐Layered MXenes in Lithium Ion Batteries
Authors: Bärmann Peer , Winter Martin , Gonzalez‐Julian Jesus , Placke Tobias 
Published: October 2021

AbstractMXenes attract tremendous research efforts since their discovery in 2011 due to their unique physical and chemical properties, allowing for application in various fields. One of them is electrochemical energy storage due to their pseudocapacitive (=redox) behavior, high electronic conductivity, and charge storage versatility regarding the cationic species (e.g., Li+). MXenes typically display stable charge/discharge cycling behavior over hundreds of cycles in numerous electrolytes, however, a drastic loss of reversible capacity is detectable during the initial cycles. Furthermore, an electrochemical “activation” is also reported in the literature, especially for free‐standing electrodes. Here, these electrochemical phenomena are investigated by electrochemical and analytical means to decipher the responsible mechanism by comparing few‐layered and multi‐layered Ti3C2Tx. A change in the pseudocapacitive behavior of MXenes during cycling can be explained by in situ X‐ray diffraction studies, revealing solvent co‐intercalation in the first cycle for the morphologically different MXenes. This co‐intercalation is responsible for the capacity decay detected in the first cycles and is also responsible for the ongoing “activation” occurring in later cycles.
Robustness of multistory corner‐supported modular steel frames against progressive collapse
Authors: Alembagheri Mohammad , Sharafi Pejman , Tao Zhong , Hajirezaei Ramtin , Kildashti Kamyar 
Published: October 2021

SummaryIn current practice, a relatively wide range of different interconnections and assembly systems is being used for the design of modular buildings made of volumetric prefabricated frames. The integration strategies and design criteria for providing structural robustness or prevention of disproportionate collapse for such buildings are completely different with those with conventional systems. This is mainly because of their fundamentally different configuration of joints and the redundancy they provide for the structure. This paper studies the robustness of multistory modular structures, made of prefabricated volumetric steel frames, against progressive collapse, which can be triggered by various column or module loss scenarios. In this study, the flexibility of modules and propagation of the damage inside the individual modules are taken into account, and the buckling of columns, as well as the effects of material nonlinearity on the responses and capacity of the entire system, are also considered. Load redistribution patterns and possible gravity‐induced collapse mechanisms are inspected in various collapse scenarios for a typical mid‐rise modular steel frame. In the numerical model, each individual prefabricated volumetric module is composed of discrete beam and column frame elements, connected through conventional rigid beam–column connections. The volumetric modular steel frames are connected via corner vertical and horizontal intermodule joints; each one is modeled utilizing one axial and two shear springs with predefined nonlinear force–displacement behavior in a 3D finite element analysis. The local damage scenarios are assumed to be due to instantaneous loss of columns or entire modules, for which the interactions between the modular units, overall structural robustness, load redistribution, possible collapse mechanisms, and progressive collapse response of the frames are investigated. The results indicate that the additional redundancy may help the modular steel frames survive from some corner column or single module removals but will not be able to maintain their robustness under combined module removal scenarios.
Identifizierte Problemfelder
Authors: Sailer Marcel , Reichstein Christopher , Andelfinger Volker P. 
Published: October 2021

ZusammenfassungDas folgende Kapitel stellt einleitend zentrale Problemfelder vor, die im Forschungs- und Themenbereich Active Assisted Living bereits identifiziert wurden, jedoch bis heute nicht zufriedenstellend gelöst sind. Im Fokus stehen vorhandene Marktbarrieren, die es strategisch und methodisch zu überwinden gilt.
A reduction principle for Fourier coefficients of automorphic forms
Authors: Gourevitch Dmitry , Gustafsson Henrik P. A. , Kleinschmidt Axel , Persson Daniel , Sahi Siddhartha 
Published: October 2021

AbstractWe consider a special class of unipotent periods for automorphic forms on a finite cover of a reductive adelic group $$\mathbf {G}(\mathbb {A}_\mathbb {K})$$

G
(

A
K

)

, which we refer to as Fourier coefficients associated to the data of a ‘Whittaker pair’. We describe a quasi-order on Fourier coefficients, and an algorithm that gives an explicit formula for any coefficient in terms of integrals and sums involving higher coefficients. The maximal elements for the quasi-order are ‘Levi-distinguished’ Fourier coefficients, which correspond to taking the constant term along the unipotent radical of a parabolic subgroup, and then further taking a Fourier coefficient with respect to a $${\mathbb K}$$
K
-distinguished nilpotent orbit in the Levi quotient. Thus one can express any Fourier coefficient, including the form itself, in terms of higher Levi-distinguished coefficients. In companion papers we use this result to determine explicit Fourier expansions of minimal and next-to-minimal automorphic forms on split simply-laced reductive groups, and to obtain Euler product decompositions of certain Fourier coefficients.
Additive roles of tobacco and cannabis co-use in relation to delay discounting in a sample of heavy drinkers
Authors: Nieto Steven J. , Venegas Alexandra , Burnette Elizabeth M. , MacKillop James , Ray Lara A. 
Published: October 2021

Abstract
Rationale
Alcohol use disorder (AUD) is associated with steeper delay discounting rates; however, it is unknown whether substance co-use, particularly cannabis use, has an additive effect on discounting rates among heavy drinkers. Furthermore, it is unclear whether substance co-use and delay discounting are independently associated with AUD severity.

Objectives
The purpose of this study was to determine whether alcohol, tobacco, and cannabis co-use impacts delay discounting rates. We also sought to determine whether substance co-use and delay discounting were associated with AUD symptom counts.

Methods
The study sample was culled from several human laboratory studies and consisted of 483 heavy drinking individuals who completed a baseline visit (prior to experimental procedures). Participants were divided into groups based on self-reported alcohol, tobacco, and cannabis use during the past 30 days: alcohol only (n = 184), alcohol + cigarettes (n = 89), alcohol + cannabis (n = 82), and tri-use (n = 128). We examined discounting rates across the 4 groups and used multiple linear regression to test whether co-use and delay discounting were associated with AUD symptoms.

Results
After adjusting for covariates, individuals in the alcohol + cannabis group and the tri-use group had steeper discounting rates relative to the alcohol-only group. In addition, tri-use and delay discounting rates were independently correlated with a greater number of AUD symptoms.

Conclusions
Delay discounting rates were significantly greater among subgroups reporting cannabis use providing partial support for an additive effect, while also highlighting the importance of co-use substance type. Both tri-use and delay discounting were associated with greater AUD severity, which may provide relevant intervention targets.
Measurement of crystallographic orientation of quartz crystal using Raman spectroscopy: application to entrapped inclusions
Authors: Zhong Xin , Loges Anselm , Roddatis Vladimir , John Timm 
Published: October 2021

AbstractRaman spectroscopy has been widely used in mineralogy and petrology for identifying mineral phases. Some recent applications of Raman spectroscopy involve measuring the residual pressure of mineral inclusions, such as quartz inclusions in garnet host, to recover the entrapment pressure condition during metamorphism. The crystallographic orientations of entrapped inclusions and host are important to know for the modelling of their elastic interaction. However, the analysis of tiny entrapped mineral inclusions using EBSD technique requires time consuming polishing. The crystallographic orientations can be measured using polarized Raman spectroscopy, as the intensities of Raman bands depend on the mutual orientation between the polarization direction of the laser and the crystallographic orientation of the crystal. In this study, the Raman polarizability tensor of quartz is first obtained and is used to fit arbitrary orientations of quartz grains. We have implemented two rotation methods: (1) sample rotation method, where the sample is rotated on a rotation stage, and (2) polarizer rotation method, where the polarization directions of the incident laser and the scattered Raman signal are parallel and can be rotated using a circular polarizer. The precision of the measured crystallographic orientation is systematically studied and is shown to be ca. 0.25 degrees using quartz wafers and quartz plates that are cut along known orientations. It is shown that the orientation of tiny mineral inclusions (ca. 2–5 μm) can be precisely determined and yield consistent results with EBSD.
In vivo assessment of OXPHOS capacity using 3 T CrCEST MRI in Friedreich’s ataxia
Authors: Schur Gayatri Maria , Dunn Julia , Nguyen Sara , Dedio Anna , Wade Kristin , Tamaroff Jaclyn , Mitta Nithya , Wilson Neil , Reddy Ravinder , Lynch David R. , McCormack Shana E. 
Published: October 2021

Abstract
Background
Friedreich’s ataxia (FRDA) is a neurodegenerative disease caused by decreased expression of frataxin, a protein involved in many cellular metabolic processes, including mitochondrial oxidative phosphorylation (OXPHOS). Our objective was to assess skeletal muscle oxidative metabolism in vivo in adults with FRDA as compared to adults without FRDA using chemical exchange saturation transfer (CrCEST) MRI, which measures free creatine (Cr) over time following an in-magnet plantar flexion exercise.

Methods
Participants included adults with FRDA (n = 11) and healthy adults (n = 25). All underwent 3-Tesla CrCEST MRI of the calf before and after in-scanner plantar flexion exercise. Participants also underwent whole-body dual-energy X-ray absorptiometry (DXA) scans to measure body composition and completed questionnaires to assess physical activity.

Results
We found prolonged post-exercise exponential decline in CrCEST (τCr) in the lateral gastrocnemius (LG, 274 s vs. 138 s, p = 0.01) in adults with FRDA (vs. healthy adults), likely reflecting decreased OXPHOS capacity. Adults with FRDA (vs. healthy adults) also engaged different muscle groups during exercise, as indicated by muscle group-specific changes in creatine with exercise (∆CrCEST), possibly reflecting decreased coordination. Across all participants, increased adiposity and decreased usual physical activity were associated with smaller ∆CrCEST.

Conclusion
In FRDA, CrCEST MRI may be a useful biomarker of muscle-group-specific decline in OXPHOS capacity that can be leveraged to track within-participant changes over time. Appropriate participant selection and further optimization of the exercise stimulus will enhance the utility of this technique.