bluuebunny/crossref_metadata_2025_split huggingface dataset:
Recent Progress in Materials and Device Design for Semitransparent Photovoltaic Technologies
Authors: Kumar Pankaj , You Shujie , Vomiero Alberto 
Published: September 2023

AbstractSemitransparent photovoltaic (STPV) solar cells offer an immense opportunity to expand the scope of photovoltaics to special applications such as windows, facades, skylights, and so on. These new opportunities have encouraged researchers to develop STPVs using traditional thin‐film solar cell technologies (amorphous‐Si, CdTe, and CIGS or emerging solar cells (organic, perovskites, and dye‐sensitized). There are considerable improvements in both power conversion efficiency (PCE) and semitransparency of these STPV devices. This review studies the device structure of state‐of‐the‐art STPV devices and thereby analyzes the different approaches toward maximizing the product of PCE and average visible transmittance. The origins of PCE losses during the opaque‐to‐semitransparent transition in the different STPV technologies are discussed. In addition, critical practical aspects relevant to all STPV devices, such as compatibility of the top transparent electrode with the device structure, buffer layer optimization, light management engineering, scale‐up, and stability, are also reported. This overview is expected to facilitate researchers across different technologies to identify and overcome the challenges toward achieving higher light utilization efficiencies in STPVs.
A three‐dimensional musculoskeletal model of the pelvis and lower limb of Australopithecus afarensis
Authors: O'Neill Matthew C. , Nagano Akinori , Umberger Brian R. 
Published: September 2023

AbstractObjectivesMusculoskeletal modeling is a powerful approach for studying the biomechanics and energetics of locomotion. Australopithecus (A.) afarensis is among the best represented fossil hominins and provides critical information about the evolution of musculoskeletal design and locomotion in the hominin lineage. Here, we develop and evaluate a three‐dimensional (3‐D) musculoskeletal model of the pelvis and lower limb of A. afarensis for predicting muscle‐tendon moment arms and moment‐generating capacities across lower limb joint positions encompassing a range of locomotor behaviors.Materials and MethodsA 3‐D musculoskeletal model of an adult A. afarensis pelvis and lower limb was developed based primarily on the A.L. 288‐1 partial skeleton. The model includes geometric representations of bones, joints and 35 muscle‐tendon units represented using 43 Hill‐type muscle models. Two muscle parameter datasets were created from human and chimpanzee sources. 3‐D muscle‐tendon moment arms and isometric joint moments were predicted over a wide range of joint positions.ResultsPredicted muscle‐tendon moment arms generally agreed with skeletal metrics, and corresponded with human and chimpanzee models. Human and chimpanzee‐based muscle parameterizations were similar, with some differences in maximum isometric force‐producing capabilities. The model is amenable to size scaling from A.L. 288‐1 to the larger KSD‐VP‐1/1, which subsumes a wide range of size variation in A. afarensis.DiscussionThis model represents an important tool for studying the integrated function of the neuromusculoskeletal systems in A. afarensis. It is similar to current human and chimpanzee models in musculoskeletal detail, and will permit direct, comparative 3‐D simulation studies.
Two‐Dimensional MFI‐Type Zeolite Flow Battery Membranes
Authors: Zhang Dezhu , Huang Kang , Xia Yongsheng , Cao Hongyan , Dai Liheng , Qu Kai , Xiao Lan , Fan Yiqun , Xu Zhi 
Published: September 2023

AbstractVanadium flow battery (VFB) is one of the most reliable stationary electrochemical energy‐storage technologies, and a membrane with high vanadium resistance and proton conductivity is essential for manufacturing high‐performance VFBs. In this study, a two‐dimensional (2D) MFI‐type zeolite membrane was fabricated from zeolite nanosheet modules, which displayed excellent vanadium resistance (0.07 mmol L−1 h−1) and proton conductivity (0.16 S cm−1), yielding a coulombic efficiency of 93.9 %, a voltage efficiency of 87.6 %, and an energy efficiency of 82.3 % at 40 mA cm−2. The self‐discharge period of a VFB equipped with 2D MFI‐type zeolite membrane increased up to 116.2 h, which was significantly longer than that of the commercial perfluorinated sulfonate membrane (45.9 h). Furthermore, the corresponding battery performance remained stable over 1000 cycles (>1500 h) at 80 mA cm−2. These findings demonstrate that 2D MFI‐type membranes are promising ion‐conductive membranes applicable for stationary electrochemical energy‐storage devices.
Visible‐Light‐Triggered Photoswitching of Diphosphene Complexes
Authors: Taube Clemens , Fidelius Jannis , Schwedtmann Kai , Ziegler Christopher , Kreuter Florian , Loots Leigh , Barbour Leonard J. , Tonner‐Zech Ralf , Wolf Robert , Weigand Jan J. 
Published: September 2023

AbstractAlthough diphosphene transition metal complexes are known to undergo E to Z isomerization upon irradiation with UV light, their potential for photoswitching has remained poorly explored. In this study, we present diphosphene complexes capable of reversible photoisomerizations through haptotropic rearrangements. The compounds [(2‐κ2P,κ6C)Mo(CO)2][OTf] (3 a[OTf]), [(2‐κ2P,κ6C)Fe(CO)][OTf] (3 b[OTf]), and [(2‐κ2P)Fe(CO)4][OTf] (4[OTf]) were prepared using the triflate salt [(LC)P=P(Dipp)][OTf] (2[OTf) as a precursor (LC=4,5‐dichloro‐1,3‐bis(2,6‐diisiopropylphenyl)‐imidazolin‐2‐yl; Dipp=2,6‐diisiopropylphenyl, OTf=triflate). Upon exposure to blue or UV light (λ=400 nm, 470 nm), the initially red‐colored η2‐diphosphene complexes 3 a,b[OTf] readily undergo isomerization to form blue‐colored η1‐complexes [(2‐κ1P,κ6C)M(CO)n][OTf] (5 a,b[OTf]; a: M=Mo, n=2; b: M=Fe, n=1). This haptotropic rearrangement is reversible, and the (κ2P,κ6C)‐coordination mode gradually reverts back upon dissolution in coordinating solvents or more rapidly upon exposure to yellow or red irradiation (λ=590 nm, 630 nm). The electronic reasons for the reversible visible‐light‐induced photoswitching observed for 3 a,b[OTf] are elucidated by DFT calculations. These calculations indicate that the photochromic isomerization originates from the S1 excited state and proceeds through a conical intersection.
Enantioselective Synthesis of Arylglycines via Pd‐Catalyzed Coupling of Schöllkopf Bis‐Lactim Ethers with Aryl Chlorides
Authors: Prendes Daniel Sowa , Papp Florian , Sankaran Nagesh , Sivendran Nardana , Beyer Frederike , Merten Christian , Gooßen Lukas J. 
Published: September 2023

AbstractArylglycines are important pharmacophores present in several top‐selling drugs. This compound class has now been made accessible from abundant aryl chlorides by a Pd‐catalyzed Schöllkopf‐type amino acid synthesis. In the presence of the catalyst methylnaphthyl(XPhos)‐palladium bromide, the base lithium 2,2,6,6‐tetramethylpyrrolidide and the additive ZnCl2, tert‐leucine‐derived bis‐lactim ethers were efficiently arylated at room temperature, reaching yields of 95 % and diastereoselectivities of 98 : 2. Hydrolysis gave the corresponding arylglycines in high enantiomeric excess.
Oriented Ultrathin π‐complexation MOF Membrane for Ethylene/Ethane and Flue Gas Separations
Authors: Sun Yanwei , Hu Shen , Yan Jiahui , Ji Taotao , Liu Liangliang , Wu Mingming , Guo Xinwen , Liu Yi 
Published: September 2023

AbstractRational design and engineering of high‐performance molecular sieve membranes towards C2H4/C2H6 and flue gas separations remain a grand challenge to date. In this study, through combining pore micro‐environment engineering with meso‐structure manipulation, highly c‐oriented sub‐100 nm‐thick Cu@NH2‐MIL‐125 membrane was successfully prepared. Coordinatively unsaturated Cu ions immobilized in the NH2‐MIL‐125 framework enabled high‐affinity π‐complexation interactions with C2H4, resulting in an C2H4/C2H6 selectivity approaching 13.6, which was 9.4 times higher than that of pristine NH2‐MIL‐125 membrane; moreover, benefiting from π‐complexation interactions between CO2 and Cu(I) sites, our membrane displayed superior CO2/N2 selectivity of 43.2 with CO2 permeance of 696 GPU, which far surpassed the benchmark of other pure MOF membranes. The above multi‐scale structure optimization strategy is anticipated to present opportunities for significantly enhancing the separation performance of diverse molecular sieve membranes.
Delocalized Isoelectronic Heterostructured FeCoOxSy Catalysts with Tunable Electron Density for Accelerated Sulfur Redox Kinetics in Li‐S batteries
Authors: Chen Peng , Wang Tianyi , He Di , Shi Ting , Chen Manfang , Fang Kan , Lin Hongzhen , Wang Jian , Wang Chengyin , Pang Huan 
Published: September 2023

AbstractHigh interconversion energy barriers, depressive reaction kinetics of sulfur species, and sluggish Li+ transport inhibit the wide development of high‐energy‐density lithium sulfur (Li−S) batteries. Herein, differing from random mixture of selected catalysts, the composite catalyst with outer delocalized isoelectronic heterostructure (DIHC) is proposed and optimized, enhancing the catalytic efficiency for decreasing related energy barriers. As a proof‐of‐content, the FeCoOxSy composites with different degrees of sulfurization are fabricated by regulating atoms ratio between O and S. The relationship of catalytic efficiency and principal mechanism in DIHCs are deeply understood from electrochemical experiments to in situ/operando spectral spectroscopies i.e., Raman, XRD and UV/Vis. Consequently, the polysulfide conversion and Li2S precipitation/dissolution experiments strongly demonstrate the volcano‐like catalytic efficiency of various DIHCs. Furthermore, the FeCoOxSy‐decorated cell delivers the high performance (1413 mAh g−1 at 0.1 A g−1). Under the low electrolyte/sulfur ratio, the high loading cell stabilizes the areal capacity of 6.67 mAh cm−2 at 0.2 A g−1. Impressively, even resting for about 17 days for possible polysulfide shuttling, the high‐mass‐loading FeCoOxSy‐decorated cell stabilizes the same capacity, showing the practical application of the DIHCs in improving catalytic efficiency and reaching high electrochemical performance.
Manganese Transfer Hydrogenases Based on the Biotin‐Streptavidin Technology
Authors: Wang Weijin , Tachibana Ryo , Zou Zhi , Chen Dongping , Zhang Xiang , Lau Kelvin , Pojer Florence , Ward Thomas R. , Hu Xile 
Published: September 2023

AbstractArtificial (transfer) hydrogenases have been developed for organic synthesis, but they rely on precious metals. Native hydrogenases use Earth‐abundant metals, but these cannot be applied for organic synthesis due, in part, to their substrate specificity. Herein, we report the design and development of manganese transfer hydrogenases based on the biotin‐streptavidin technology. By incorporating bio‐mimetic Mn(I) complexes into the binding cavity of streptavidin, and through chemo‐genetic optimization, we have obtained artificial enzymes that hydrogenate ketones with nearly quantitative yield and up to 98 % enantiomeric excess (ee). These enzymes exhibit broad substrate scope and high functional‐group tolerance. According to QM/MM calculations and X‐ray crystallography, the S112Y mutation, combined with the appropriate chemical structure of the Mn cofactor plays a critical role in the reactivity and enantioselectivity of the artificial metalloenzyme (ArMs). Our work highlights the potential of ArMs incorporating base‐meal cofactors for enantioselective organic synthesis.
Ontogenetic habitat shift of Anguilla marmorata and A. japonica in the rivers of southern Japan: Implications for habitat use evaluation and conservation
Authors: Kumai Yusuke , Kuroki Mari , Goto Akihiko , Takai Kazuha , Muramatsu Kanta , Yamakawa Takashi 
Published: September 2023

Abstract

Understanding the habitat requirements of fishes throughout their life cycle is essential for effective conservation. Despite the growing need to conserve anguillid eels, the current understanding of the ontogenetic habitat shifts during their riverine stages remains limited, particularly for the Japanese eel Anguilla japonica and the Indo‐Pacific eel Anguilla marmorata.
Here, changes in habitat use during the riverine stages of these two eel species were investigated in the southern Japan rivers, where they coexist. Eels were classified into total length (TL) classes at 10 cm intervals, and generalized additive models were constructed using these classes as an ordinal, quasi‐continuous explanatory variable.
The models showed that the habitat use of the two species changed with growth; both species shifted to deeper and more lentic habitats as they grew larger. Small‐ and mid‐sized (<25 and 25–55 cm in TL, respectively) A. japonica used more lentic habitats with smaller substrates, ranging from sand/silt to cobbles, than small‐ and mid‐sized A. marmorata, which mainly used lotic habitats with cobble and boulder substrates. However, compared with small‐sized conspecifics, mid‐sized A. japonica mainly used habitats with larger substrates, such as pebbles and cobbles, suggesting that the interspecific overlap in habitat use is relatively high for mid‐sized individuals of both species. Large A. marmorata (
85 cm) mainly used habitats with smaller substrates as they grew larger.
The results suggest that using a fine body size classification and including these classes as a quasi‐continuous explanatory variable in habitat models capture gradual changes in habitat use, improving habitat use evaluation of anguillid eels. Preserving the environmental heterogeneity of river habitats in terms of water depth, current velocity and substrate size would facilitate habitat segregation of both conspecifics and allospecifics in the same rivers, thereby promoting the conservation of anguillid eels.
The Maunakea Spectroscopic Explorer: Thousands of fibers, infinite possibilities
Authors: Sheinis Andrew , Barden Samuel C. , Sobeck Jennifer ,   the MSE Team
Published: September 2023

The Maunakea Spectroscopic Explorer (MSE) is a massively multiplexed spectroscopic survey facility that will replace the Canada–France–Hawai'i Telescope over the next two decades. This 12.5‐m telescope, with its 1.5 square degree field of view, will observe 18,000–20,000 astronomical targets in every pointing from 0.36 to 1.80 m at low/moderate resolution (R3,000, 6,000) and from 0.36 to 0.90 m at high resolution (R30,000). Parallel positioning of all fibers in the field will occur, providing simultaneous full‐field coverage for both resolution modes. Unveiling the composition and dynamics of the faint Universe, MSE will impact nearly every field of astrophysics across all spatial scales, from individual stars to the largest scale structures in the Universe, including (i) the ultimate Gaia follow‐up facility for understanding the chemistry and dynamics of the distant Milky Way, including the distant halo at high spectral resolution, (ii) the unparalleled study of galaxy formation and evolution at cosmic noon, (iii) the determination of the neutrino mass, and (iv) the generation of insights into inflationary physics through a cosmological redshift survey that probes a large volume of the Universe with a high galaxy density. Initially, CFHT will build a Pathfinder instrument to fast‐track the development of MSE technology while providing multi‐object and IFU spectroscopic capability.
Metabolic regularity of bioactive compounds in Bufei Jianpi granule in rats using ultra‐high‐performance liquid chromatography coupled with triple quadrupole mass spectrometry analysis technology
Authors: Wang Shuai , Yang Xin Xin , Li Tian Jiao , Tian Xiang Mu , Wang Ying Li , Bai Gang , Bao Yong Rui , Meng Xian Sheng 
Published: September 2023

AbstractBufei Jianpi granule (BJG) is clinically effective for treating chronic obstructive pulmonary disease (COPD). At present, there is no report regarding the drug metabolism of BJG in vivo. This work developed an ultra‐high‐performance liquid chromatography coupled with triple quadrupole mass spectrometry method with high accuracy and sensitivity to determine drug metabolism of this compound in vivo. After continuous administration of BJG, the concentrations of 10 components in rat plasma, namely betaine, peimine, peiminine, astragaloside A, sinensetin, nobiletin, naringin, calycosin, formononetin, and magnolol, were determined at different time points. Meanwhile, the pharmacokinetic parameters and metabolic rules of these 10 components were evaluated: Cmax, 8.624–574.645 ng/mL; Tmax, 0.250–8.667 h; AUC0–t, 17.640–8947.393 ng h/mL; T1/2, 3.405–66.014 h; mean residence time (MRT), 6.893–11.223 h. All these components possessed anti‐inflammatory, antioxidant, and other biological activities to varying degrees, contributing to improving lung function, mitigating pneumonia and pulmonary fibrosis, and preventing and treating chronic obstructive pulmonary disease. Exploring the pharmacokinetic parameters and the laws of chemical components in BJG forms the scientific basis for applying the compound clinically and identifying quality markers for the control of the compound.
Weighted target feature regression neural networks based soft sensing for industrial process
Authors: Guo Xiaoping , Wang Qianqian , Li Yuan 
Published: September 2023

AbstractThere are often nonlinear and time‐varying characteristics in industrial processes. These characteristics cause difficulty in measuring product quality online. To address these issues, a weighted target feature regression neural network (WTFAER) was proposed for soft sensor modelling in this paper. The Pearson correlation coefficient was calculated to assign corresponding weights to process variables and design a weighted objective function. A target feature regression network (TFAER) was constructed using target correlation autoencoder with fully connected layer. After that, the weighted reconstructed information was applied to the TFAER model to extract deep quality‐related features and realize feature reuse. A deep network was formed by layered stacking to fully exploit the deep features for quality prediction. To make the proposed method domain adaptive, a maximum mean squared deviation (MMD) based regularization term was introduced in the loss function. Through the simulation experiments of debutanizer column and industrial polyethylene process, and compared with stacked autoencoder (SAE), variable‐wise weighted stacked autoencoder (VW‐SAE) and stacked target‐related autoencoder (STAE) methods, the effectiveness and generalization performance of the proposed modelling method were verified.
Competing Excited‐State Hydrogen and Proton‐Transfer Processes in 6‐Azaindole‐S3,4 and 2,6‐Diazaindole‐S3,4 Clusters (S=H2O, NH3)
Authors: Baweja Simran , Kalal Bhavika , Kumar Mitra Prajoy , Maity Surajit 
Published: September 2023

AbstractExcited state hydrogen (ESHT) and proton (ESPT) transfer reaction pathways in the three and four solvent clusters of 6‐azaindole (6AI‐S3,4) and 2,6‐diazaindole (26DAI‐S3,4)(S=H2O, NH3) were computationally investigated to understand the fate of photo‐excited biomolecules. The ESHT energy barriers in (H2O)3 complexes (39.6–41.3 kJmol−1) were decreased in (H2O)4 complexes (23.1–20.2 kJmol−1). Lengthening the solvent chain lowered the barrier because of the relaxed transition states geometries with reduced angular strains. Replacing the water molecule with ammonia drastically decreased the energy barriers to 21.4–21.3 kJmol−1 in (NH3)3 complexes and 8.1–9.5 kJ mol−1 in (NH3)4 complexes. The transition states were identified as Ha atom attached to the first solvent molecule. The formation of stronger hydrogen bonds in (NH3)3,4 complexes resulted in facile ESHT reaction than that in the (H2O)3,4 complexes. The ESPT energy barriers in 6AI‐S3,4 and 26DAI‐S3,4 were found to range between 40–73 kJmol−1. The above values were significantly higher than that of the ESHT processes and hence are considered as a minor channel in the process. The effect of N(2) insertion was explored for the very first time in the isolated solvent clusters using local vibrational mode analysis. In DAI‐S4, the higher Ka(Ha⋯Sa) values depicted the increased photoacidity of the N(1)‐Ha group which may facilitate the hydrogen transfer reaction. However, the increased N(6)⋯Hb bond length elevated the reaction barriers. Therefore, in the ESHT reaction channel, the co‐existence of two competing factors led to a marginal/no change in the overall energy barriers due to the N(2) insertion. In the ESPT reaction pathway, the energy barriers showed notable increase upon N(2) insertion because of the increased N(6)⋯Hb bond length.
Attachment of Hydrogen Molecules to Atomic Ions (Na+, Cl−): Examination of an Adiabatic Separation of the H2 Rotational Motion
Authors: García‐Arroyo Esther , Campos‐Martínez José , Bartolomei Massimiliano , Hernández Marta I. , Pirani Fernando , Halberstadt Nadine 
Published: September 2023

AbstractInteractions between molecular hydrogen and ions are of interest in cluster science, astrochemistry and hydrogen storage. In dynamical simulations, H2 molecules are usually modelled as point particles, an approximation that can fail for anisotropic interactions. Here, we apply an adiabatic separation of the H2 rotational motion to build effective pseudoatom‐ion potentials and in turn study the properties of (H2)nNa+/Cl− clusters. These interaction potentials are based on high‐level ab initio calculations and Improved Lennard‐Jones parametrizations, while the subsequent dynamics has been performed by quantum Monte Carlo calculations. By comparisons with simulations explicitly describing the molecular rotations, it is concluded that the present adiabatic model is very adequate. Interestingly, we find differences in the cluster stabilities and coordination shells depending on the spin isomer considered (para‐ or ortho‐H2), especially for the anionic clusters.
Expression of Untagged Arrestins in E. coli and Their Purification
Authors: Vishnivetskiy Sergey A. , Zhan Xuanzhi , Gurevich Vsevolod V. 
Published: September 2023

AbstractPurified arrestin proteins are necessary for biochemical, biophysical, and structural studies of these versatile regulators of cell signaling. Described herein is a basic protocol for arrestin expression in Escherichia coli and purification of tag‐free wild‐type and mutant arrestins. The method includes ammonium sulfate precipitation of arrestins from cell lysates, followed by Heparin‐Sepharose chromatography. Depending on the arrestin type and/or mutations, the next step is Q‐Sepharose or SP‐Sepharose chromatography. In many cases, the nonbinding column is used as a filter to bind contaminants without retaining arrestin. In some cases, both chromatographic steps must be performed sequentially to achieve high purity. Purified arrestins can be concentrated up to 10 mg/ml, remain fully functional, and withstand several cycles of freezing and thawing, provided that the overall salt concentration is maintained at or above physiological levels. © 2023 Wiley Periodicals LLC.Basic Protocol: Large‐scale expression and purification of arrestinsAlternate Protocol: Purification of arrestin‐3 and truncated form of arrestin‐1‐(1‐378)Support Protocol: Small‐scale test expression of wild‐type and mutant arrestins in E. coli