bluuebunny/crossref_metadata_2025 huggingface dataset:
Metal Ions Confined in Periodic Pores of MOFs to Embed Single‐Metal Atoms within Hierarchically Porous Carbon Nanoflowers for High‐Performance Electromagnetic Wave Absorption
Authors: Zhang Xinci , Li Bei , Xu Jia , Zhang Xiao , Shi Yanan , Zhu Chunling , Zhang Xitian , Chen Yujin
Published: November 2022

Nanocarbons with single‐metal atoms (M‐SAs) have displayed considerable potential in various fields of application due to high free energy of M‐SAs and strong metal‐support interaction. However, the uniform dispersion of M‐SAs within the whole carbon matrix still remains a great challenge. Herein, Ni‐SAs are uniformly dispersed within hierarchically porous carbon nanoflowers (Ni‐SA/HPCF) via a spatial confinement of Ni ions within the periodic pores in metal‐organic frameworks (MOFs) with a subsequent carbonization process. The Ni‐SA/HPCF with abundant mesopores and an ultrahigh surface area (1137.2 m2 g−1) exhibits unexpected electromagnetic wave (EMW) absorption property with a minimal reflection loss of –53.2 dB and an effective absorption bandwidth of 5.0 GHz, while the filler ratio in the matrix is merely 10 wt.%. Density functional theory calculations and experimental results reveal that the uniformly dispersed Ni‐SAs break local symmetry of the electronic structure and increase electrical conductivity of host carbon matrix, thereby enhancing the EMW absorption properties. In addition, the unique 3D hierarchical porous morphology boosts the impedance matching property, which synergistically improves the EMW absorption performance of the Ni‐SA/HPCF. This study provides an efficient approach to uniformly disperse M‐SAs within hierarchically porous nanocarbons for EMW absorption and other potential applications.
Real‐Time Objective Evaluation of the Ischemic Stroke through pH‐Responsive Fluorescence Imaging
Authors: Yao Shasha , He Chengbin , Yuan Pengcheng , Xu Xiaodan , Zhou Xiaoxuan , Shen Liyin , Hu Qiuhui , Slater Nigel K. H. , Sun Wenjing , Shen Youqing , Hu Hongjie , Tang Jianbin
Published: November 2022

A rapid and comprehensive assessment of ischemic stroke (IS) is critical for clinicians to take the most appropriate treatment. Currently, IS assessment is mainly carried out by computed tomography and magnetic resonance imaging in combination with observing the clinical symptoms and inquiring about contraindications. However, they cannot diagnose pathological conditions and judge the microenvironment in real‐time. Near‐infrared fluorescence imaging has advantages for IS imaging, such as high sensitivity, high spatiotemporal resolution, and straightforward real‐time operation. Herein, a pH‐responsive fluorescent liposomal probe (BOD@Lip) is prepared for in vivo real‐time visualization of the degree of IS based on the different acid microenvironments in the progression of the disease. The fluorescence imaging with BOD@Lip shows the degree of IS, and the correlation between fluorescence signals and the neurological deficit scores is established for the first time. This work provides a new method to objectively evaluate the degree of IS through a visualized route and a new insight into the relationship between the acidic microenvironment and the progression of IS.
Enhanced Selectivity in the Electroproduction of H2O2 via F/S Dual‐Doping in Metal‐Free Nanofibers
Authors: Xiang Fei , Zhao Xuhong , Yang Jian , Li Ning , Gong Wenxiao , Liu Yizhen , Burguete‐Lopez Arturo , Li Yulan , Niu Xiaobin , Fratalocchi Andrea
Published: November 2022

Electrocatalytic two‐electron oxygen reduction (2e− ORR) to hydrogen peroxide (H2O2) is attracting broad interest in diversified areas including paper manufacturing, wastewater treatment, production of liquid fuels, and public sanitation. Current efforts focus on researching low‐cost, large‐scale, and sustainable electrocatalysts with high activity and selectivity. Here a large‐scale H2O2 electrocatalysts based on metal‐free carbon fibers with a fluorine and sulfur dual‐doping strategy is engineered. Optimized samples yield with a high onset potential of 0.814 V versus reversible hydrogen electrode (RHE), an almost ideal 2e− pathway selectivity of 99.1%, outperforming most of the recently reported carbon‐based or metal‐based electrocatalysts. First principle theoretical computations and experiments demonstrate that the intermolecular charge transfer coupled with electron spin redistribution from fluorine and sulfur dual‐doping is the crucial factor contributing to the enhanced performances in 2e− ORR. This work opens the door to the design and implementation of scalable, earth‐abundant, highly selective electrocatalysts for H2O2 production and other catalytic fields of industrial interest.
In Situ Endothelialization of Free‐Form 3D Network of Interconnected Tubular Channels via Interfacial Coacervation by Aqueous‐in‐Aqueous Embedded Bioprinting
Authors: Zhang Shanshan , Qi Cheng , Zhang Wei , Zhou Hui , Wu Nihuan , Yang Ming , Meng Si , Liu Zhou , Kong Tiantian
Published: November 2022

The challenge of bioprinting vascularized tissues is structure retention and in situ endothelialization. The issue is addressed by adopting an aqueous‐in‐aqueous 3D embedded bioprinting strategy, in which the interfacial coacervation of the cyto‐mimic aqueous two‐phase systems (ATPS) are employed for maintaining the suspending liquid architectures, and serving as filamentous scaffolds for cell attachment and growth. By incorporating endothelial cells in the ink phase of ATPS, tubular lumens enclosed by coacervated complexes of polylysine (PLL) and oxidized bacteria celluloses (oxBC) can be cellularized with a confluent endothelial layer, without any help of adhesive peptides. By applying PLL/oxBC ATPS for embedded bioprinting, free‐form 3D vascular networks with in situ endothelialization of interconnected tubular lumens are achieved. This simple approach is a one‐step process without any sacrificed templates and post‐treatments. The resultant functional vessel networks with arbitrary complexity are suspended in liquid medium and can be conveniently handled, opening new routes for the in vitro production of thick vascularized tissues for pathological research, regeneration therapy and animal‐free drug development.
Bioinspired Tough and Strong Fibers with Hierarchical Core–Shell Structure
Authors: Xiao Yao , Yang Chenjing , Zhai Xiaowei , Zhao Lai , Zhao Peng , Ruan Jian , Chen Dong , Weitz David A. , Liu Kai
Published: November 2022

Strong and tough bio‐based fibers are attractive for both fundamental research and practical applications. In this work, strong and tough hierarchical core–shell fibers with cellulose nanofibrils (CNFs) in the core and regenerated silk fibroins (RSFs) in the shell are designed and prepared, mimicking natural spider silks. CNF/RSF core–shell fibers with precisely controlled morphology are continuously wet‐spun using a co‐axial microfluidic device. Highly‐dense non‐covalent interactions are introduced between negatively‐charged CNFs in the core and positively‐charged RSFs in the shell, diminishing the core/shell interface and forming an integral hierarchical fiber. Meanwhile, shearing by microfluidic channels and post‐stretching induce a better ordering of CNFs in the core and RSFs in the shell, while ordered CNFs and RSFs are more densely packed, thus facilitating the formation of non‐covalent interactions within the fiber matrix. Therefore, CNF/RSF core–shell fibers demonstrate excellent mechanical performances; especially after post‐stretching, their tensile strength, tensile strain, Young's modulus, and toughness are up to 635 MPa, 22.4%, 24.0 GPa, and 110 MJ m−3, respectively. In addition, their mechanical properties are barely compromised even at −40 and 60 °C. Static load and dynamic impact tests suggest that CNF/RSF core–shell fibers are strong and tough, making them suitable for advanced structural materials.
Droplet‐Based Electricity Generator toward Practicality: Configuration, Optimization, and Hybrid Integration
Authors: Huang Xiaohua , Miao Xuyi , Dai Keren , Yin Yajiang , Wang Xiaofeng , Zhang He , Huo Zheng‐Yang
Published: November 2022

Electricity is the basic and essential need for every single person and guarantees the development of society, industry, and the economy. The limited conventional fossil fuel meets the challenge of the sharply increasing demand, while may lead to severe pollution. Emerging green energy harvesting systems can convert ambient kinetic, thermal, and solar energy to electricity effectivity. In this review paper, the authors provide an overview of the new and emerging methods, droplet‐based electricity generators, that convert energy from the ubiquitously existing water droplets. The authors begin with a brief introduction of the working principle for droplet‐based power generators. Existing configurations of the droplet‐based power generator are also summarized, including 1) single electrode, 2) transistor‐based, and 3) direct current generator. Then, a detailed discussion of the design and operation factors that may impact the energy harvesting efficiency of droplet‐based power generators is provided. Hybrid energy harvester that integrates droplet‐based power generators with other triboelectric, pyroelectric, and photovoltaic‐based devices are summarized. Finally, challenges and perspectives regarding the future development of droplet‐based power generators are described. The reviews demonstrate a highly efficient method for energy harvesting from water droplets to meet the vital needs of the energy crisis.
Local Cluster Distortions in Amorphous Organotin Sulfide Compounds and Their Influence on the Nonlinear Optical Properties
Authors: Stellhorn Jens R. , Hayakawa Shinjiro , Klee Benjamin D. , Paulus Benedict , Link Vasco Jonathan , Rinn Niklas , Rojas León Irán , Hosier Christopher A. , Dehnen Stefanie , Pilgrim Wolf‐Christian
Published: November 2022

The local structure of four amorphous organotin sulfide compounds is investigated by X‐ray absorption spectroscopy. These compounds exhibit a nonlinear optical (NLO) response upon irradiation with a continuous‐wave near‐infrared laser. Their basic structural motif is a hetero‐adamantane cluster with different organic substituent, but depending on the morphology of the compound and the choice of the organic substituent, the nature of the NLO response changes to either a second harmonic generation or the generation of a supercontinuum, potentially appearing as white light. The structural results provide an experimental evidence that the nature of the NLO properties is tied to distortions occurring at the cluster core, with almost ideal clusters in compounds that show second harmonic generation, and strongly distorted clusters in the case of compounds that generate a supercontinuum. These distortions may enable a closer proximity of the cluster cores, altering the intermolecular order, and thereby influencing the NLO response.
Uncovering the Fundamental Role of Interlayer Water in Charge Storage for Bilayered V2O5 · nH2O Xerogel Cathode Materials
Authors: Sun Qiangchao , Cheng Hongwei , Yuan Yifei , Liu Yanbo , Nie Wei , Zhao Kangning , Wang Kun , Yao Wenli , Lu Xionggang , Lu Jun
Published: November 2022

Interlayer engineering is a promising strategy to modify the structure of layered vanadium‐based oxides with optimized ion‐diffusion capability, during which the role of interlayer crystal water in tuning the charge storage properties should be clarified. Herein, a series of hydrated V2O5·nH2O xerogels with varying contents of interlayer water (n) is obtained by differentiating the temperature parameter. Results show that the value n should be properly modified to the best value that is not too large or too small, that is, when n equals 0.26, the V2O5·nH2O electrode exhibits optimized discharge capacity (456.5 mAh g−1 at 0.1 A g−1) and cycling stability with 94.3% retention after 2,000 cycles at 3 A g−1. Regulation of interlayer water content appears to weaken the electrostatic interaction between the VO framework and intercalated Zn2+, which thus enhances the reversibility of the zincation and structural evolution during cycling. Density functional theory calculations suggest that the V2O5·0.26H2O material with modulated electron structure can provide a favorable electrostatic environment for reversible Zn2+ diffusion with a lower migration barrier. The findings of this work are expected to arouse more intensive research efforts into the role of structural water in tuning the energy storage performance in various electrode materials.
Nonfarm entrepreneurship, crop output, and household welfare in Tanzania: An exploration of transmission channels
Authors: Barasa Laura , Kinuthia Bethuel K. , Araar Abdelkrim , Maende Stephene , Mariera Faith
Published: November 2022

This study analyzes panel data from the Tanzania Living Standards Measurement Study‐Integrated Surveys on Agriculture by the World Bank to investigate the impact of nonfarm entrepreneurship as a nonfarm activity on the value of crop output and household welfare, and to explore the potential transmission channels among rural farm households. Using a dynamic panel model to address endogeneity, our results reveal that nonfarm entrepreneurship has a positive impact on the value of crop output and household welfare. Our findings suggest that income from nonfarm entrepreneurship may enhance crop output through crop production technology and credit access, and household welfare through an increase in consumption expenditure and food expenditure as potential transmission mechanisms. Policies that enhance nonfarm entrepreneurship may also reinforce crop production and the welfare of farm households and are thus imperative. We suggest that policies that boost nonfarm sector growth such as agro‐processing and agribusiness enterprise development might achieve the twin objectives simultaneously: enhancing crop production and household welfare [EconLit Citations: C33, D24, Q12, 012].
Single‐Atom or Dual‐Atom in TiO2Nanosheet: Which is the Better Choice for Electrocatalytic Urea Synthesis?
Authors: Pan Lu , Wang Jingnan , Lu Fei , Liu Qiang , Gao Yuhang , Wang Yan , Jiang Jingzhe , Sun Chao , Wang Jian , Wang Xi
Published: November 2022

As rising star materials, single‐atom and dual‐atom catalysts have been widely reported in the electro‐catalysis area. To answer the key question: single‐atom and dual‐atom catalysts, which is better for electrocatalytic urea synthesis? we design two types of catalysts via a vacancy‐anchorage strategy: single‐atom Pd1−TiO2and dual‐atom Pd1Cu1−TiO2nanosheets. An ultrahigh urea activity of 166.67 molurea molPd−1 h1with the corresponding 22.54 % Faradaic efficiency at −0.5 V vs. reversible hydrogen electrode (RHE) is achieved over Pd1Cu1−TiO2, which is much higher than that of Pd1−TiO2. Various characterization including an in situ diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) and theoretical calculations demonstrate that dual‐atom Pd1Cu1site in Pd1Cu1−TiO2is more favorable for producing urea, which experiences a C−N coupling pathway with a lower energy barrier compared with Pd1in Pd1−TiO2.
Enantioselective Total Syntheses of Preussomerins: Control of Spiroacetal Stereogenicity by Photochemical Reaction of a Naphthoquinone through 1,6‐Hydrogen Atom Transfer
Authors: Ando Yoshio , Ogawa Daichi , Ohmori Ken , Suzuki Keisuke
Published: November 2022

We report the enantioselective total syntheses of preussomerins EG1, EG2, and EG3. The key transformation is a stereospecific photochemical reaction involving 1,6‐hydrogen atom transfer to achieve retentive replacement of a C−H with a C−O bond, enabling otherwise‐difficult control of the spiroacetal stereogenic center.
Atomically Dispersed Nickel Anchored on a Nitrogen‐Doped Carbon/TiO2Composite for Efficient and Selective Photocatalytic CH4Oxidation to Oxygenates
Authors: Song Hui , Huang Hengming , Meng Xianguang , Wang Qi , Hu Huilin , Wang Shengyao , Zhang Hongwei , Jewasuwan Wipakorn , Fukata Naoki , Feng Ningdong , Ye Jinhua
Published: November 2022

Direct photocatalytic oxidation of methane to liquid oxygenated products is a sustainable strategy for methane valorization at room temperature. However, in this reaction, noble metals are generally needed to function as cocatalysts for obtaining adequate activity and selectivity. Here, we report atomically dispersed nickel anchored on a nitrogen‐doped carbon/TiO2composite (Ni−NC/TiO2) as a highly active and selective catalyst for photooxidation of CH4to C1 oxygenates with O2as the only oxidant. Ni−NC/TiO2exhibits a yield of C1 oxygenates of 198 μmol for 4 h with a selectivity of 93 %, exceeding that of most reported high‐performance photocatalysts. Experimental and theoretical investigations suggest that the single‐atom Ni−NC sites not only enhance the transfer of photogenerated electrons from TiO2to isolated Ni atoms but also dominantly facilitate the activation of O2to form the key intermediate ⋅OOH radicals, which synergistically lead to a substantial enhancement in both activity and selectivity.
Monolithic Phosphate Interphase for Highly Reversible and Stable Zn Metal Anode
Authors: Liu Sailin , Vongsvivut Jitraporn (Pimm) , Wang Yanyan , Zhang Ruizhi , Yang Fuhua , Zhang Shilin , Davey Kenneth , Mao Jianfeng , Guo Zaiping
Published: November 2022

Zinc metal battery (ZMB) is promising as the next generation of energy storage system, but challenges relating to dendrites and corrosion of the zinc anode are restricting its practical application. Here, to stabilize Zn anode, we report a controlled electrolytic method for a monolithic solid‐electrolyte interphase (SEI) via a high dipole moment solvent dimethyl methylphosphonate (DMMP). The DMMP‐based electrolytes can generate a homogeneous and robust phosphate SEI (Zn3(PO4)2 and ZnP2O6). Benefiting from the protecting impact of this in situ monolithic SEI, the zinc electrode exhibits long‐term cycling of 4700 h and a high Coulombic efficiency 99.89 % in Zn|Zn and Zn|Cu cell, respectively. The full V2O5|Zn battery with DMMP‐H2O hybrid electrolyte exhibits a high capacity retention of 82.2 % following 4000 cycles under 5 A g−1. The first success in constructing the monolithic phosphate SEI will open a new avenue in electrolyte design for highly reversible and stable Zn metal anodes.
f‐block MOFs: A Pathway to Heterometallic Transuranics
Authors: Park Kyoung Chul , Kittikhunnatham Preecha , Lim Jaewoong , Thaggard Grace C. , Liu Yuan , Martin Corey R. , Leith Gabrielle A. , Toler Donald J. , Ta An T. , Birkner Nancy , Lehman‐Andino Ingrid , Hernandez‐Jimenez Alejandra , Morrison Gregory , Amoroso Jake W. , zur Loye Hans‐Conrad , DiPrete Dave P. , Smith Mark D. , Brinkman Kyle S. , Phillpot Simon R. , Shustova Natalia B.
Published: November 2022

A novel series of heterometallic f‐block‐frameworks including the first examples of transuranic heterometallic 238U/239Pu‐metal–organic frameworks (MOFs) and a novel monometallic 239Pu‐analog are reported. In combination with theoretical calculations, we probed the kinetics and thermodynamics of heterometallic actinide(An)‐MOF formation and reported the first value of a U‐to‐Th transmetallation rate. We concluded that formation of uranyl species could be a driving force for solid‐state metathesis. Density of states near the Fermi edge, enthalpy of formation, band gap, proton affinity, and thermal/chemical stability were probed as a function of metal ratios. Furthermore, we achieved 97 % of the theoretical maximum capacity for An‐integration. These studies shed light on fundamental aspects of actinide chemistry and also foreshadow avenues for the development of emerging classes of An‐containing materials, including radioisotope thermoelectric generators or metalloradiopharmaceuticals.
Synergistic flame‐retardant effect of modified hydrotalcite and expandable graphite for silicone rubber foam
Authors: Liu Xixi , Ma Li , Sheng Youjie , Liu Shangming , Wei Gaoming , Wang Xu
Published: November 2022

Silica gel‐coated hydrotalcite (LDHs) flame retardants (SiLDHs‐Ce) are prepared by the sol–gel method. The synergistic effect of SiLDHs‐Ce and expandable graphite (EG) on the silicone rubber foam (SRF) is studied through limiting oxygen index (LOI), Cone Calorimeter Test (CC), thermogravimetric infrared spectrometer (TG‐IR), and scanning electron microscopy. The results show that SiLDHs‐Ce and EG can improve the flame retardant properties of the SRF materials. The LOI value of the SRF material can reach 40.1% when the ratio of EG to SiLDHs‐Ce is 2:1, and the heat release rate (HRR) and total heat release (THR) are reduced by 66.60% and 52.76%, respectively, compared with the original. The minimum SPR of the SRF material is 0.010 m2 s−1 when 1 wt% SiLDHs‐Ce has been added. TG‐IR results show that the addition of EG and SiLDHs‐Ce increased the carbon residue rate of SRF materials. Results show that the residual carbon‐containing EG and SiLDHs‐Ce is denser. It is inferred that the synergistic flame retardant mechanism of SiLDHs‐Ce and EG on the SRF is mainly condensed phase flame retardant, augmented by gas‐phase flame retardant. The results of this study can provide guidance for the development of environmentally friendly silicone rubber foam.
Synthesis and characterization of polydopamine‐derived carbon materials with enhanced thermoelectric performance
Authors: Zhu Qi , Wang Zhijun , Xu Ziheng , Wang Yihan , Yin Qinjian , Zhang Kun
Published: November 2022

Pyrolysis of mussel‐inspired polydopamine (PDA) can yield carbon material with high electrical conductivity and n‐type semiconductor performance. Investigating the relationship between the structure and the thermoelectric properties of carbonized PDA (cPDA) is therefore highly desired. In this work, a series of cPDA annealed at 800°C has been successfully prepared by adjusting the concentration of dopamine (DA) monomers, which had a significant effect on the shape and size of cPDA nanoparticles and their thermoelectric properties. Structural analyses indicate that cPDA are mainly amorphous with some graphite like structure and short‐range ordering. The electrical conductivity and Seebeck coefficient show different trends with the concentration of DA monomers. The largest room‐temperature power factor of 26.15 μW m−1 K−2 was obtained on cPDA when the concentration of DA was 13.12 mM with a conductivity of 28,493 S m−1 and a Seebeck coefficient of −9.58 μV K−1.
Biological impacts of the green synthesized silver nanoparticles on the pregnant albino rats and their fetuses
Authors: Abdelaziz Mennatallah H. , El‐Dakdoky Mai H. , Ahmed Tawfik A. , Mohamed Ayman Saber
Published: November 2022

Background

With the increasing production and applications of silver nanoparticles (AgNPs), they can be released into the air, water, and soil environments leading to direct exposure to human beings. On this, the current study revealed the physiological, histological, and genotoxic effects of the green biosynthesized AgNPs using two methods; lemon juice or saponin reduction on the maternal and fetal tissues.

Methods

Twenty‐eight pregnant female rats were divided into four groups (seven/group) and orally administrated the corresponding treatment doses once daily from the first to the 19th gestational day. The first group was administered distilled water as a control. The second group was administrated saponin. The third was administrated AgNps. The fourth was administrated saponin‐loaded silver nanoparticles (Sn‐AgNPs).

Results

Compared with the control group, the serum of pregnant rats treated with saponin, AgNPs, and Sn‐AgNPs exhibited significant alterations in liver and kidney function parameters. In addition, maternal hepatic and renal tissues showed elevated oxidative stress, with a significant increase in the comet parameters. Histologically, both mothers and fetuses showed changes in the liver and kidney tissues.

Conclusions

Green synthesized AgNPs have toxic effects on maternal and fetal tissues. Sn‐AgNPs revealed an increase in the transfer, accumulation, and toxicity.
Opportunities for fostering a positive therapeutic relationship in an Internet‐based cognitive behavioural therapy for dementia caregivers
Authors: Theurer Christina , Wilz Gabriele
Published: November 2022

Objective

Research has shown that therapists can develop a positive therapeutic relationship in the Internet setting and that the therapeutic relationship plays a role in treatment outcome. However, little is known about how therapists foster a positive therapeutic relationship in the Internet setting. Therefore, the current study assesses the extent to which therapists apply techniques that are recommended in the face‐to‐face setting when communicating with participants of an Internet‐based cognitive behavioural therapy (iCBT) intervention.

Method

Qualitative content analysis was conducted to analyse therapists' messages sent to clients during the course of an asynchronous, text‐based iCBT intervention for caregivers of people with dementia. A total of 216 written messages from four therapists to 27 participants were analysed. Based on the motivational attunement framework of therapist behaviour, a deductive coding system was developed, and the intercoder reliability was satisfactory.

Results

Through qualitative content analysis, a variety of techniques were found in the therapeutic messages: 12 main categories and six subcategories of therapeutic techniques that satisfy the four basic needs according to Grawe were identified. Therapists most frequently addressed the need for attachment (41%), followed by orientation and control (28%), self‐esteem (24%) and pleasure (7%).

Conclusions

The results indicated that online therapists implemented many of the techniques that are recommended and applied in the face‐to‐face setting to foster a positive therapeutic relationship. Results can be used to develop training for online therapists and manuals for Internet interventions.
A Chimeric Peptide Inhibits Red Blood Cell Invasion by Plasmodium falciparum with Hundredfold Increased Efficacy**
Authors: Mannuthodikayil Jamsad , Sinha Suman , Singh Sameer , Biswas Anamika , Ali Irshad , Mashurabad Purna Chandra , Tabassum Wahida , Vydyam Pratap , Bhattacharyya Mrinal Kanti , Mandal Kalyaneswar
Published: November 2022

Inhibiting the formation of a tight junction between two malaria parasite proteins, apical membrane antigen 1 and rhoptry neck protein 2, crucial for red blood cell invasion, prevents progression of the disease. In this work, we have used a unique approach to design a chimeric peptide, prepared by fusion of the best features of two peptide inhibitors, that has displayed parasite growth inhibition ex vivo with nanomolar IC50, which is 100 times better than any of its parent peptides. Furthermore, to gain structural insights, we computationally modelled the hybrid peptide on its receptor.
Targeting BET proteins inhibited the growth of non‐small cell lung carcinoma through downregulation of Met expression
Authors: Yuan Ting , Ni Ping , Zhang Zuhao , Wu Dandan , Sun Geng , Zhang Haijun , Chen Baoan , Wang Xuerong , Cheng Zhixiang
Published: November 2022

Hepatocyte growth factor receptor (HGFR or Met) upregulation has been proven to play important roles in non‐small cell lung carcinoma (NSCLC). Interestingly, chemoresistance against epidermal growth factor receptor (EGFR) inhibitors including erlotinib and gefitinib was also related to Met. Targeting bromodomain and extra terminal domain (BET) proteins, especially BRD4, has shown inhibitory effects on lung cancer, but the mechanism is unclear. Herein, we found that JQ1 (BET inhibitor) suppressed NSCLC cell growth, reduced the Met expression, and contributed to inactivation of PI3K/Akt and MAPK/ERK pathways. Moreover, another BET protein inhibitor I‐BET151, or BRD4 depletion, also inhibited NSCLC cell growth and downregulated Met. JQ1 inhibited HGF‐induced cell growth and Met/PI3K/Akt activation, also inhibited A549 tumor growth in xenograft mouse models, in parallel with Met downregulation. Moreover, JQ1 inhibited the growth of paired erlotinib‐sensitive and resistant HCC827 cells in parallel with Met downregulation and PI3K/Akt signaling inactivation. JQ1 also exerted inhibitory influences on the growth of erlotinib‐sensitive and resistant HCC827 tumors in xenograft mouse models. These results suggested that targeting BET proteins inhibited NSCLC via downregulating Met and inactivating PI3K/AKT pathway. Our findings reveal a novel mechanism of BET proteins implicated in NSCLC progression with Met taken into consideration.
Synthesis of Isomeric Tb3+‐Phthalocyanine Double‐Decker Complexes Depending on the Difference in the Direction of Coordination Plane and Their Magnetic Properties
Authors: Yamada Yasuyuki , Nakajima Hiroaki , Kobayashi Chisa , Shuku Yoshiaki , Awaga Kunio , Akine Shigehisa , Tanaka Kentaro
Published: November 2022

A C4h symmetrically substituted phthalocyanine, 1,8,15,22‐tertrakis(2,4‐dimethylpent‐3‐oxy)phthalocyanine (H2TdMPPc), was used to synthesize Tb3+‐phthalocyanine double‐decker complexes ([Tb(TdMPPc)2]s). Because H2TdMPPc has C4h symmetry, S,S, R,R, and meso isomers of [Tb(TdMPPc)2] were obtained depending on the difference in the direction of the coordination plane of two C4h‐type phthalocyanines with respect to a central Tb3+ ion. We investigated the physical properties of these [Tb(TdMPPc)2] isomers, including their single‐ion magnetic properties, and found that the spin‐reversal energy barrier (Ueff) of the meso isomer was apparently higher than that of the enantiomers. Detailed crystal structural analyses indicated that the meso isomer has a more symmetrical structure than do the enantiomers, thereby suggesting that the higher Ueff of the meso isomer originated from the more highly symmetrical structure.
Palladium‐Catalyzed Cyclizative Borylation of Allenyl Ketones through Carbene Boryl Migratory Insertion: Access to Densely Substituted Furyl Boronates
Authors: Wang Kang , Xu Yan , Wang Jianbo
Published: November 2022

Herein the palladium‐catalyzed cyclizative borylation of allenyl ketones with diboron compounds is reported which involves the carbene boryl migratory insertion as the key step. This reaction features mild conditions, good functional group tolerance and broad substrate scope. Thus, it represents an efficient methodology for the assembly of diverse tri‐substituted furyl boronates. In addition, a series of transformations of the resultant multi‐substituted furyl boronates were conducted to provide various densely substituted furan derivatives in good yields, further illustrating the potential synthetic utility of this methodology.
Beschreibung von Trennoperationen mit mehrdimensionalen Partikeleigenschaftsverteilungen
Authors: Buchwald Thomas , Ditscherlein Ralf , Peuker Urs A.
Published: November 2022

Partikelgrößenverteilungen (PGVs) sind die Grundlage für die Beschreibung von Partikelsystemen und von deren Trennprozessen. Durch moderne, insb. bildgebende Messmethoden sowie in Kombination mit stoffspezifischer Analytik können weitere geometrische und stoffliche Parameter von Partikeln erfasst werden. Viele dieser Partikeleigenschaften sind wie die Partikelgröße nicht konstant, sondern ebenfalls verteilt, so dass eine mehrdimensionale Partikeleigenschaftsverteilung vorliegt, die zur Beschreibung von Partikelprozessen genutzt werden kann. Somit ist es möglich, eine Trenngradfunktion zu definieren, die eine Trennung im mehrdimensionalen Raum quantifiziert. Die mehrdimensionalen Ansätze können einfach in ihrer Dimensionalität reduziert werden, so dass als marginale bzw. Randverteilungen die bekannten eindimensionalen Verteilungsfunktionen, bspw. eine PGV, erhalten werden.
Asymmetric Three‐Phase Surface Tension Forces in Agglomerating Particulate Systems
Authors: Endres Stefan Christian , Mädler Lutz
Published: November 2022

In accurate simulation of surface tension dominating systems, such as particulate systems in the nano‐ and mesoscale, the computation of interface curvature is essential. In a previous work a formulation using discrete differential geometry was demonstrated that could be used to find exact equilibrium solutions of surfaces. However, it was also shown that this formulation, as well all other tested formulations from those found in literature, fail to find accurate point‐wise estimates for curvatures for particle‐particle capillary liquid bridges. In this communication we elaborate on how total curvatures can be used for computing forces of parameterized models as well as in direct numerical simulations and demonstrate the infeasibility of using point‐wise estimates on any asymmetric discretization. Near‐exact numerical solutions are demonstrated for asymmetrically triangulated Catenoids and a minimal surface suitable for modeling liquid bridges between particles of different diameters.
Rather the Rule than the Exception: Non‐Convex Pareto Sets and their Navigation in Distillation Processes
Authors: Nowak Dimitri , Teichert Katrin , Asprion Norbert , Bortz Michael
Published: November 2022

Novel algorithms for adaptive approximation and interactive navigation of Pareto sets are applied to various homogeneous distillation processes with recycle streams within an industrial flowsheet simulator. The adaptive approximation scheme shows that the Pareto set consists of both convex and non‐convex regions when the product purities are maximised while minimising the total heat duties. It is illustrated how such Pareto sets can be navigated interactively using a ray tracing technique. Our results suggest that the occurrence of non‐convex regions in the Pareto sets is due to recycle streams in the flowsheets and is therefore the rule rather than the exception in multi‐objective optimisation of flowsheet simulations in chemical engineering.
COSMO‐CAMPED – Solvent Design for an Extraction Distillation Considering Molecular, Process, Equipment, and Economic Optimization
Authors: Polte Lukas , Raßpe‐Lange Lukas , Latz Filip , Jupke Andreas , Leonhard Kai
Published: November 2022

For an extraction process to be economically feasible, selecting a suitable solvent is imperative. This work extends the computer‐aided molecular and process design (CAMPD) framework COSMO‐CAMPD for solvent design in an extraction‐distillation process by replacing a pinch‐based process model with a hybrid, rate‐based extraction‐distillation process model. The resulting CAMPD framework is able to evaluate solvent candidates by investment costs in addition to operating costs in a fully predictive manner. In a case study for purifying acetone, we show that our framework's guided exploration of a vast design space yields solvents with superior performance compared to a benchmark solvent from the literature.
Artificial neural network for the prediction of physical properties of organic compounds based on the group contribution method
Authors: Pérez‐Correa Ignacio , Giunta Pablo D. , Francesconi Javier A. , Mariño Fernando J.
Published: November 2022

In the development and optimization of chemical processes involving the selection of organic fluids, knowledge of the physical properties of compounds is vital. In many cases, it is complex to find experimental measurements for all substances, so it becomes necessary to have a tool to predict properties based on the characteristics of the molecule. One of the most extensively used methods in the literature is the estimation by contribution of functional groups, where properties are calculated using the constituent elements of the molecule. There are several models published in the literature, but they fail to represent a wide variety of compounds with high accuracy and simultaneously maintain a low computational complexity. The aim of this work is to develop a prediction model for eight thermodynamic properties (melting temperature, boiling temperature, critical pressure, critical temperature, critical volume, enthalpy of vaporization, enthalpy of fusion, and enthalpy of gas formation) based on the group contribution methodology by implementing a multilayer perceptron. Here, 2736 substances were used to train the neural network, whose prediction capacity was compared with other reference models available in the literature. The proposed model presents errors ranging from 1% to 5% for the different properties (except for the melting point), which improves the reference models with errors in the range of 3%–30%. Nevertheless, a difficulty in the prediction of the melting point is detected, which could represent an inherent hindrance to this methodology.
Schoenoplectus californicus as Potential Remover of Metal Elements from Mine Effluents: A Laboratory Assessment
Authors: Romero Maggy , Flores Michael , Bravo‐Thais Sebastian , Guzman Maribel
Published: November 2022

Acid mine drainage (AMD) is one of the most significant environmental challenges facing the mining industry worldwide. For this reason, many methods for AMD treatment are developed, being wetlands a good option for metal elements removal from these mining effluents. The efficiency of Peruvian native plants such as Schoenoplectus californicus (S. californicus) to remove metal elements in effluents through artificial wetlands is studied. Batch removal tests are carried out with different effluents containing copper, zinc, lead, and iron. For iron‐metal binary effluents, copper, zinc, and lead are removed by 82%, 75%, and 88%; while in the effluent containing all metals, the removal rate is 90% and 92% for copper and lead, respectively. According to the preliminary results, it is concluded that iron interferes more in the removal of zinc and lead than in copper from binary effluents. The use of S. californicus turns out to be an efficient, attractive, and economical alternative for the treatment of effluents contaminated with copper, zinc, lead, and iron.
Using Lateral Substitution to Control Conformational Preference and Phase Behaviour of Benzanilide‐based Liquid Crystal Dimers
Authors: Strachan Grant J. , Majewska Magdalena M. , Pociecha Damian , Storey John M.D. , Imrie Corrie T.
Published: November 2022

The inclusion of secondary and tertiary benzanilide‐based mesogenic groups into liquid crystal dimers is reported as a means to develop new materials. Furthermore, substitution at the nitrogen atom is shown to introduce an additional synthetic ‘handle’ to modify the molecular structure of the tertiary materials. The design of these materials has proved challenging due to the strong preferences of 3° benzanilides for the E amide conformation. In this work, lateral substitution is used to modify the conformational preferences of the amide linkage and promote liquid crystallinity for a series of N‐methyl benzanilide dimers. As the proportion of the E conformer decreases, the nematic‐isotropic transition temperatures increase, and enantiotropic nematic behaviour is observed. We also report the synthesis and characterisation of the analogous 2° benzanilide‐based materials, which show nematic and twist‐bend nematic behaviour. This approach highlights the effects that seemingly small structural modifications, such as the inclusion and position of a methyl group, can have on molecular shape and hence, liquid crystalline behaviour.
Beyond the Individual: Community‐Centric Approaches to Increase Diversity in Biomedical Research
Authors: Brown Karen E. , Fohner Alison E. , Woodahl Erica L.
Published: November 2022

Community‐centric approaches to engage underrepresented populations—including community engagement, community‐level consent practices, and capacity development for research—are means to enhance diversity in biomedical research populations in a more ethical way. Low diversity is a known problem in biomedical research that presents challenges in translating the benefits of research to the global population. Through long‐term partnerships built on trust and collaboration, communities who would otherwise avoid research may be more willing to participate. When communities are engaged in research as partners and research questions are motivated by community health priorities, research is more meaningful and research methods are more respectful. Conversely, a lack of consultation throughout the research process can further alienate the very communities that these efforts are designed to engage. A number of underserved populations—for example American Indian and Alaska Native peoples—may value the benefits of research to a community equally or more than individual benefits. A community's autonomy must be considered, particularly when that community is not adequately protected by traditional informed consent processes. Opportunities for capacity development to support collaborative partnerships between communities and researchers are required to support engagement and understanding of the research process. Changes to research processes and infrastructure that encourage a higher level of research oversight within the community should be supported. In this paper, we present approaches that may improve diversity and equitable access to research and the delivery of health innovations for people that have historically been left out of biomedical research.
Binge‐eating disorder with and without lifetime anorexia nervosa: A comparison of sociodemographic and clinical features
Authors: Pawar Pratiksha S. , Thornton Laura M. , Flatt Rachael E. , Sanzari Christina M. , Carrino Emily A. , Tregarthen Jenna P. , Argue Stuart , Bulik Cynthia M. , Watson Hunna J.
Published: November 2022

Objective

To compare individuals who have experienced binge‐eating disorder (BED) and anorexia nervosa (AN) (BED AN+) to those who have experienced BED and not AN (BED AN–).

Method

Participants (N = 898) met criteria for lifetime BED and reported current binge eating. Approximately 14% had a lifetime diagnosis of AN. Analyses compared BED AN+ and BED AN– on sociodemographic variables and clinical history.

Results

The presence of lifetime AN was associated with more severe eating disorder symptoms, including earlier onset, more frequent, more chronic, and more types of eating disorder behaviors over the lifetime, as well as a higher lifetime prevalence of bulimia nervosa (BN). Participants with lifetime AN reported being more likely to have received treatments for BED or BN, had significantly lower minimum, current, and maximum BMIs, had more severe general anxiety, and were significantly more likely to be younger and female. In the full sample, the lifetime prevalence of unhealthy weight control behaviors was high and treatment utilization was low, despite an average 15‐year history since symptom onset. Gastrointestinal disorders and comorbid anxiety, depression, and attention‐deficit/hyperactivity disorder symptoms were prevalent.

Discussion

Individuals fared poorly on a wide array of domains, yet those with lifetime AN fared considerably more poorly. All patients with BED should be screened for mental health and gastrointestinal comorbidities and offered referral and treatment options.

Public Significance

Individuals experiencing binge‐eating disorder have severe symptomology, but those who have experienced binge‐eating disorder and anorexia nervosa fare even more poorly. Our study emphasizes that patients with binge‐eating disorder would benefit from being screened for mental health and gastrointestinal comorbidities, and clinicians should consider history of unhealthy weight control behaviors to inform treatment and relapse prevention.
Pr3Mo4B6O24(OH)3: High‐Pressure/High‐Temperature Synthesis of an Acentric Rare Earth Molybdenum Borate
Authors: Teichtmeister Tobias A. , Bayarjargal Lkhamsuren , Wurst Klaus , Heymann Gunter , Huppertz Hubert
Published: November 2022

We report on the synthesis of a new praseodymium molybdenum borate under high‐pressure/high‐temperature conditions. The new compound with the sum formula Pr3Mo4B6O24(OH)3 crystallizes acentrically in the monoclinic space group Cm displaying a new structure type. The structure was solved via single‐crystal structure determination. Additionally, the proposed structural model was confirmed by powder X‐ray diffraction, second harmonic generation measurement, and single‐crystal infrared and Raman spectroscopic investigation.
Insights into CO Oxidation in Cu/CeO2 Catalysts: O2 Activation at the Dual‐Interfacial Sites
Authors: Ji Weihua , Chen Xin , Li Qiang , Lin Kun , Deng Jinxia , Xing Xianran
Published: November 2022

Cu clusters supported on CeO2 have been reported as a promising and active catalyst for CO oxidation. However, the identification of interfacial interactions and active sites is still a great challenge. In this work, we demonstrated that interfacial chemistry can be understood and predicted by using a simple descriptor of adsorbate‐surface interactions that uncovers structure‐activity relationships. The catalytic activity of CeO2 supported Cu clusters for CO oxidation was studied by density functional theory. The Cu−Ce dual site mechanism enables the Cu/CeO2 catalyst to have a much lower reaction energy barrier than the Mars‐van Krevelen (M‐vK) mechanism and the Cu‐only mechanism. The reaction energy barriers of Cu/CeO2‐x with an oxygen vacancy on the CeO2 surface were 0.10, 0.37 and 0.77 eV, respectively. The excellent performance of Cu/CeO2 catalysts is related to the interfacial interaction between Cu and CeO2 and their synergistic redox behaviors, and oxygen vacancies facilitate the generation and stabilization of active Cu+ species through the interaction with Cu clusters. And we have identified the binding energy of O2* can describe the CO oxidation activity of Cu/CeO2. Our study provides insight into the nature of active sites for Cu/CeO2 catalysts and guidance for high‐performance.
Regulatory Effect and Mechanism of Oenothein B in Reducing Fat Accumulation in Caenorhabditis Elegans
Authors: Zhang Xiaoying , Liu Qiaoxing , Chen Yun , Li Wei , Feng Konglong , Xiao Jie , Cao Yong , Su Zuanxian , Wang Guang , Chen Yunjiao
Published: November 2022

Oenothein B (OEB) displays various biological activities, including immunomodulatory, antioxidant, and anticancer effects. However, the underlying mechanisms remain unclear. Therefore, in this study, the effect of OEB isolated from Eucalyptus leaves on fat deposition and its underlying mechanism are explored in Caenorhabditis elegans （C.elegans). OEB shows remarkable antioxidative capacity by reducing reactive oxygen species (ROS) and enhancing the activities of antioxidant enzymes, including superoxide dismutase (SOD) and glutathione peroxidase (GSH‐Px). Oil Red O (ORO) and Nile Red staining show that OEB significantly inhibits fat accumulation. Furthermore, the size and number of lipid droplets in transgenic DHS‐3::GFP worms decrease, and the ratios of unsaturated fatty acids in worms are increased by OEB. Furthermore, quantitative reverse transcription‐polymerase chain reaction （qRT‐PCR） analysis shows that the expression of mdt‐15, fat‐5, fat‐7, fasn‐1, pod‐2, vit‐2, and tub‐1 is remarkably changed by OEB. Fat inhibition by OEB is abolished in the tested mutants. These results suggest that the mechanism underlying the inhibitory effects of OEB on fat deposition is dependent on dietary restriction as well as fatty acid synthesis, β‐oxidation, and storage. This study provides new insights into the mechanisms underlying lipid metabolism regulation by OEB.

Practical Applications: Obesity is a global health problem and a risk factor for cardiovascular disease, diabetes, and many forms of cancer. Evidence in the scientific literature shows that some polyphenols play an important role in inhibiting obesity. OEB has a surprisingly broad spectrum of biological activities, including immunomodulatory, antioxidant, and anticancer activities. In this study, the effect of OEB on fat metabolism and its related mechanisms in Caenorhabditis elegans are investigated. The findings outlined in the current study show that OEB is effective in reducing fat accumulation, enhancing the ratios of unsaturated fatty acids, and affecting fat metabolism pathways in C. elegans. This study will be helpful in elucidating the characteristics and underlying mechanisms of lipid metabolism by OEB.