bluuebunny/crossref_metadata_2025_split huggingface dataset:
Singlet Fission Materials for Photovoltaics: From Small Molecules to Macromolecules
Authors: Wang Ting , Zhang Bo‐Yang , Zhang Hao‐Li 
Published: June 2022

AbstractSinglet fission (SF) is a spin‐allowed process in which a singlet state splits into two triplet states. Materials that enable SF have attracted great attention in the last decade, mainly stemming from the potential of overcoming the Shockley–Queisser (SQ) limit in photoenergy conversion. In the past decade, a large number of new molecules exhibiting SF are explored and many devices based on SF materials are studied, though the mechanistic understanding is still obscure. This review focuses on the recent developments of SF materials, including small molecules, oligomers, and polymers. The molecular design strategies and related mechanisms of SF are discussed. Then the dynamics of charge transfer and energy transfer between SF materials and other materials are introduced. Further, the progresses of implementing SF in photovoltaics are discussed. It is hoped that a comprehensive understanding to the SF materials, devices, and mechanism may pave a new way for the design of next generation photovoltaics.
Carotid artery and soft tissue reconstruction with superficial femoral artery‐sartorius muscle‐anteromedial thigh chimeric free flap: A case report and review of the literature
Authors: Ciudad Pedro , Kaciulyte Juste , Agko Mouchammed , Kiranantawat Kidakorn , Nicoli Fabio , Lo Torto Federico , Chen Hung‐Chi 
Published: June 2022

AbstractTumoral involvement of the carotid artery may require en‐bloc resection in order to achieve a better regional control. Among the carotid reconstruction methods at disposal, autologous tissues appear to be more reliable in cases with high risk of infection and poor tissue healing like in radiated necks. We describe a case of a 55 year old man, who suffered from recurrent squamous cell carcinoma in the neck region, invading the common carotid artery. After en‐bloc resection of the tumor together with skin, internal jugular vein, vagus nerve and common carotid artery, carotid reconstruction was performed with a flow‐through chimeric flap based on superficial femoral vessels (15 cm). After resection of the tumor, the flap was used to replace the soft tissue defect (23 × 12 cm). Anteromedial thigh skin paddle (8 × 5 cm) and sartorius muscle (12 × 3 cm) were included in the flap. The superficial femoral vessels were reconstructed with 8‐mm ringed polytetrafluoroethylene graft interposition. Thanks to an accurate surgical planning and a 2‐team approach, the ischemia time of the leg was 42 min and there were no limb ischemia nor pathologic neurological signs after surgery. During the 12‐month follow up, no other complication was registered. In our experience, microsurgical carotid reconstruction represents a reliable option with important advantages such as resistance to infection, optimal size matching, and good tissue healing between the irradiated carotid stump and the vascular graft.
Multisite reproducibility of quantitative susceptibility mapping and effective transverse relaxation rate in deep gray matter at 3 T using locally optimized sequences in 24 traveling heads
Authors: Naji Nashwan , Lauzon M. Louis , Seres Peter , Stolz Emily , Frayne Richard , Lebel Catherine , Beaulieu Christian , Wilman Alan H. 
Published: June 2022

Iron concentration in the human brain plays a crucial role in several neurodegenerative diseases and can be monitored noninvasively using quantitative susceptibility mapping (QSM) and effective transverse relaxation rate (R2*) mapping from multiecho T2*‐weighted images. Large population studies enable better understanding of pathologies and can benefit from pooling multisite data. However, reproducibility may be compromised between sites and studies using different hardware and sequence protocols. This work investigates QSM and R2* reproducibility at 3 T using locally optimized sequences from three centers and two vendors, and investigates possible reduction of cross‐site variability through postprocessing approaches. Twenty‐four healthy subjects traveled between three sites and were scanned twice at each site. Scan‐rescan measurements from seven deep gray matter regions were used for assessing within‐site and cross‐site reproducibility using intraclass correlation coefficient (ICC) and within‐subject standard deviation (SDw) measures. In addition, multiple QSM and R2* postprocessing options were investigated with the aim to minimize cross‐site sequence‐related variations, including: mask generation approach, echo‐timing selection, harmonizing spatial resolution, field map estimation, susceptibility inversion method, and linear field correction for magnitude images. The same‐subject cross‐site region of interest measurements for QSM and R2* were highly correlated (R2 ≥ 0.94) and reproducible (mean ICC of 0.89 and 0.82 for QSM and R2*, respectively). The mean cross‐site SDw was 4.16 parts per billion (ppb) for QSM and 1.27 s−1 for R2*. For within‐site measurements of QSM and R2*, the mean ICC was 0.97 and 0.87 and mean SDw was 2.36 ppb and 0.97 s−1, respectively. The precision level is regionally dependent and is reduced in the frontal lobe, near brain edges, and in white matter regions. Cross‐site QSM variability (mean SDw) was reduced up to 46% through postprocessing approaches, such as masking out less reliable regions, matching available echo timings and spatial resolution, avoiding the use of the nonconsistent magnitude contrast between scans in field estimation, and minimizing streaking artifacts.
Removal of erythrosine B dye from wastewater using chitosan boric acid composite material: Experimental and density functional theory findings
Authors: Çetinkaya Hüseyin Fatih , Cebeci Meltem Sarıoğlu , Kaya Savaş , Jalbani Nida Shams , Maslov Mikhail M. , Marzouki Riadh 
Published: June 2022

AbstractIn this study, the chitosan boric acid (Ch‐B) composite has been prepared and characterized with sophisticated analytical techniques such as FT‐IR, SEM, and EDX. The prepared Ch‐B adsorbent was applied for the adsorption of erythrosine B (EB) dye from water samples under the optimized parameters of pH, adsorbent dosage, time, and temperature. Results shows that the Ch‐B adsorbent removes 96.5% of EB dye at pH 5, using 0.05 g of adsorbent. The adsorption equilibrium data have been subject to the Langmuir, Freundlich, and D‐R adsorption equilibrium models, which demonstrates that the Freundlich model was the best fit with good correlation coefficient value (R2 = 0.991), while energy E (9.18 KJ·mol−1) calculated from D‐R model suggested that the physical adsorption nature of the adsorption. Beside this, the thermodynamic and kinetic experiments were performed to check the feasibility and adsorption mechanism of EB‐dye onto Ch‐B adsorbent, which shows that the adsorption is endothermic (∆H = 0.124) and spontaneous in nature due to the negative values of Gibbs free energy (i.e., ∆G KJ·mol−1 = −13.01, −17.06, and −17.60). The kinetic models show that the adsorption equilibrium is best fitted with pseudo second order kinetic model due to good correlation coefficient (R2 = 0.99). Moreover, the interaction phenomenon between adsorbent and adsorbate was analyzed through DFT calculations.
Synthesis, optical nonlinear properties, and all‐optical switching of curcumin analogues
Authors: Faisal Ayman G. , Hassan Qusay M. A. , Alsalim Tahseen A. , Sultan H. A. , Kamounah Fadhil S. , Emshary C. A. 
Published: June 2022

AbstractThe curcumin analogues (Cur‐MeS and Cur‐MeO) are synthesized using the 3‐chloroacetyl acetone and aromatic aldehydes reaction. Both compounds are characterized using FTIR, LC‐MS, 1H NMR, and 13C NMR spectroscopies. The geometric optimization and thermodynamic properties of the two compounds are carried out theoretically using DFT. The highest HOMO, lowest LUMO, and Mullikan atom charges of the two compounds are calculated using the B3LYP and CAM‐B3LYP methods which are hybrid functionals with a 6‐311+G(2d,p) as the basis set. The nonlinear optical (NLO) properties of both compounds are studied using the spatial self‐phase modulation (SSPM) through the diffraction ring patterns (DRPs) and the Z‐scan techniques, using a continuous wave (cw) low power 473 nm laser beam. The index of nonlinear refraction (INR) of both compounds is calculated by the two techniques. The all‐optical switching property of both samples is tested using two visible cw laser beams.
Plasma‐activated chemical solutions and their bactericidal effects
Authors: Li Yiqian , Nie Lanlan , Liu Dawei , Kim Sunjung , Lu Xinpei 
Published: June 2022

AbstractPlasma‐activated water has received growing attention in recent years. In this study, a plasma device is used to treat solutions containing H+, , and H2O2 alone or their mixture rather than water. The plasma‐activated chemical solutions (PACS) are used to treat Escherichia coli for 15 min afterward. The PACS containing H+, , and H2O2 has the strongest bactericidal effect, and the peroxynitrite is the key reason for the PACS' prolonged effect. The measurement of the species generated after the plasma treatment indicates that the plasma‐activated H+, , and H2O2 mixture has the fastest rate of peroxynitrite production. The peroxynitrite can continuously decompose into OH and NO2 which are also cytotoxic.
Effect of a thin organosilicon layer prepared by atmospheric pressure plasma on wood flame retardancy
Authors: Soula Marie , Profili Jacopo , Caceres‐Ferreira Williams , Samyn Fabienne , Duquesne Sophie , Falzacappa Emanuele V. , Scopece Paolo , Laroche Gaétan , Landry Véronic 
Published: June 2022

AbstractIn a high‐rise building, due to the risk of flame spread and strict regulations associated, wood use is limited for interior finishes. This study aimed to evaluate the effect of a thin organosilicon layer (∼500 nm) prepared by atmospheric pressure plasma on the fire behavior of a wood substrate. The coating was deposited from hexamethyldisiloxane in argon on both untreated wood and wood with a preparatory coating of primer. The primer reduces the presence of cracks in the plasma layer and ensures more homogenous coverage of the substrates. Finally, the flame retardancy analysis highlights an improvement in fire behavior only when the primer is used. Our study suggests that plasma thin deposition has a synergic effect with primer to fireproof wood.
Terminal time regulator‐based exact‐time sliding mode control for uncertain nonlinear systems
Authors: Shao Ke , Zheng Jinchuan , Wang Hai , Man Zhihong 
Published: June 2022

AbstractThis article proposes a sliding mode control scheme with exact convergence time for uncertain nonlinear systems. Terminal time regulator is defined for designing the global exact‐time time‐varying sliding mode. The proposed method has the following advantages: first, the reaching phase is absolutely eliminated from the initial time such that the sliding mode invariance is identically guaranteed on an entire dynamics; second, on the sliding mode, the system state converges to the origin exactly at the predefined settling time instant, rather than at an uncertain time instant with boundedness as obtained by existing methods; third, the control signal of the proposed controller is bounded even when the time approaches to the predefined settling time; and fourth, low‐pass filtering is utilized to suppress the signal chattering in the discontinuous control while maintaining the system transient behaviors by selecting a proper time constant. Lyapunov analysis verifies that for any initial condition the closed‐loop system can terminally converge to zero exactly at the predefined time instant. The proposed control is finally generalized for Euler–Lagrange (EL) systems.
Recent Advances on Bimetallic Transition Metal Phosphides for Enhanced Hydrogen Evolution Reaction
Authors: Ogundipe Taiwo Oladapo , Shen Lisha , YanShi  , Lu Zhuoxin , Yan Changfeng 
Published: June 2022

AbstractDeveloping excellent electrocatalysts to replace noble metal catalysts and improve hydrogen production via water splitting is a daunting task. Bimetallic transition metal phosphides (TMPs) display improved performance than monometallic transition metal phosphides due to their synergistic effects. Moreover, research has proven that supporting them on conductive substrates can further enhance their electrochemical performance. Recently, metal‐organic frameworks (MOFs) are incorporated into bimetallic TMPs for enhanced performance. This review starts with a synopsis of the reaction mechanisms and performance parameters of hydrogen evolution reaction (HER) electrocatalysts. Moreover, the strategies for enhancing the performance of bimetallic TMPs and improving the hydrophilicity of TMPs are also discussed. In conclusion, the challenges and perspectives of bimetallic transition metal phosphides are discussed. This review analyses the extensive progress in this research domain and proffers insights that can aptly guide the future development of more excellent TMPs and other transition metal electrocatalysts for enhanced hydrogen evolution reaction.
Adsorption of Rutin from Aqueous Solution over an OMS‐2‐Modified ZrO2 Nanocomposite
Authors: Wang Weifeng , Bi Xiuru , Chai Tian , Zhao Peiqing , Yang Jun‐Li , Meng Xu 
Published: June 2022

AbstractAdsorption and purification of biological molecules with pharmacological functions over advanced adsorption materials are always a concern. In this work, manganese oxide octahedral molecular sieve (OMS‐2)‐modified ZrO2 nanocomposites (ZrO2‐OMS‐2) were fabricated and their adsorption performance towards rutin from aqueous solution was investigated. As‐obtained nanocomposites were fully characterized by N2 adsorption/desorption isothermal, ICP‐AES, XRD, SEM and TEM, which indicates that OMS‐2‐modification significantly promoted the textural properties of the nanocomposites. 10 mol% Mn amount for ZrO2‐OMS‐2 showed the optimal adsorption capacity for rutin due to the enhanced specific surface aera (104 m2/g) and better ZrO2 dispersion. The adsorption rate of 85 % was realized over 10 mg of the optimal adsorbent and the desorption rate could reach nearly 100 % in 0.2 % TFA/methanol solution. Moreover, the adsorbent could be reused for at least 3 times. The adsorption behavior was fitted the pseudo‐second‐order model and Freundlich model. Kinetic and thermodynamic studies suggested that an endothermic chemosorption from Lewis acid‐base paring on the surface of ZrO2‐OMS‐2 was responsible for the good adsorption. This work shows the positive effect of manganese oxide‐modification for ZrO2 during adsorption process and the potential of ZrO2‐based nanocomposites being adsorbents.
Heterogeneous Catalytic Oxidation for the Degradation of Aniline in Aqueous Solution by Persulfate Activated with CuFe2O4/Activated Carbon Catalyst
Authors: Hu Jingchen , Chen Shanshan , Liang Xiaoyi 
Published: June 2022

AbstractThis work investigated the degradation of aniline in aqueous solution by PMS activated with CuFe2O4/activated carbon heterogeneous catalyst. Firstly, catalyst which was successfully synthesized by impregnation and calcination process was fully characterized. Next, influences of factors in degradation on this system were explored. Under optimum process conditions, system could achieve TOC removal rate of 87 % in 2 hours. Then the stability of the catalyst was proved. In addition, the synergistic effect between CuFe2O4 and activated carbon was proposed in PMS activation at both low and high concentrations. Furthermore, it was observed that CuFe2O4/activated carbon could also activate PMS at low concentration. Finally,
was suggested as the main activated species in this system by characterization and analysis. It is concluded that CuFe2O4/activated carbon catalyst could be used as an effective catalyst to activate PMS for the degradation of aniline.
Thin In‐Plane In2O3/ZnIn2S4 Heterostructure Formed by Topological‐Atom‐Extraction: Optimal Distance and Charge Transfer for Effective CO2 Photoreduction
Authors: Zhao Lin , Yang Bixia , Zhuang Guoxin , Wen Yonglin , Zhang Tingshi , Lin Mingxiong , Zhuang Zanyong , Yu Yan 
Published: June 2022

AbstractExploitation of atomic‐level principles to optimize the charge transfer on ultrathin 2D heterostructures is an emerging frontier in relieving the energy and environmental crisis. Herein, a facile “topological‐atom‐extraction” protocol is disclosed, i.e., selective extraction of Zn from ultrathin half‐unit‐cell ZnIn2S4 (HZIS) can embed thin In2O3 domain into 1.60 nm thick HZIS layer to create an atomically thin in‐plane In2O3/HZIS heterostructure. Thanks to the optimal distance and capability of charge separation, the in‐plane In2O3/HZIS heterostructure is among the best ZnIn2S4‐based CO2 reduction reaction (CRR) photocatalysts, and indeed demonstrates a significant increase (from 6.8‐ to 128‐fold) in CO production rate compared with those of out‐plane ZIS@In2O3 and out‐plane In2O3‐HZIScalcined heterostructures. Density Functional Theory simulation reveals that whereas the out‐plane heterostructure has a much smaller ∆q of 0.2–0.25 e, the in‐plane heterostructure with “zero distance contact” has an optimal ∆q of 1.05 e between In2O3 and HZIS that induces remarkable charge redistribution on the in‐plane heterojunction interface and creates local electric field confined within the ultrathin layer. The charge redistribution efficiently directs the charge‐carrier separation in S‐scheme photocatalytic system and endows long‐lifetime carrier to CRR active HZIS. The findings demonstrate the strong versatility of engineering atomic‐level heterojunctions for efficient catalysts design.
Multiscale molecular simulations to investigate adenylyl cyclase‐based signaling in the brain
Authors: van Keulen Siri C. , Martin Juliette , Colizzi Francesco , Frezza Elisa , Trpevski Daniel , Diaz Nuria Cirauqui , Vidossich Pietro , Rothlisberger Ursula , Hellgren Kotaleski Jeanette , Wade Rebecca C. , Carloni Paolo 
Published: June 2022

AbstractAdenylyl cyclases (ACs) play a key role in many signaling cascades. ACs catalyze the production of cyclic AMP from ATP and this function is stimulated or inhibited by the binding of their cognate stimulatory or inhibitory Gα subunits, respectively. Here we used simulation tools to uncover the molecular and subcellular mechanisms of AC function, with a focus on the AC5 isoform, extensively studied experimentally. First, quantum mechanical/molecular mechanical free energy simulations were used to investigate the enzymatic reaction and its changes upon point mutations. Next, molecular dynamics simulations were employed to assess the catalytic state in the presence or absence of Gα subunits. This led to the identification of an inactive state of the enzyme that is present whenever an inhibitory Gα is associated, independent of the presence of a stimulatory Gα. In addition, the use of coevolution‐guided multiscale simulations revealed that the binding of Gα subunits reshapes the free‐energy landscape of the AC5 enzyme by following the classical population‐shift paradigm. Finally, Brownian dynamics simulations provided forward rate constants for the binding of Gα subunits to AC5, consistent with the ability of the protein to perform coincidence detection effectively. Our calculations also pointed to strong similarities between AC5 and other AC isoforms, including AC1 and AC6. Findings from the molecular simulations were used along with experimental data as constraints for systems biology modeling of a specific AC5‐triggered neuronal cascade to investigate how the dynamics of downstream signaling depend on initial receptor activation.This article is categorized under:
Structure and Mechanism > Computational Biochemistry and Biophysics
Molecular and Statistical Mechanics > Molecular Dynamics and Monte‐Carlo Methods
Software > Molecular Modeling
Developing a VR Tool to Support Repeat Pattern Design Learning
Authors: Queiroz Francisco , dos Santos Lonsdale Maria , Henry Phillip 
Published: June 2022

AbstractVirtual Reality (VR) applications have been progressively adopted in design industry and education, and are often associated with increased engagement, creativity, and spatial awareness skills. This study investigates the development and use of a bespoke VR application in textiles and fashion design education, designed to support the teaching and learning of repeat pattern design principles and techniques, transposing the limitations of traditional monitor displays and image editor software. Aiming at identifying potential benefits for students and educators, we have surveyed and observed students who explored the application to visualize their design outputs, applying their pattern designs onto real-size virtual objects and environments. Our findings suggests that VR tools have a positive effect in both learning and design process, allowing students to identify design shortcomings and technical issues, as well as fostering self-evaluation and reflection on their work. Moreover, although findings on spatial awareness are inconclusive, they indicate that the use of the VR application to estimate final dimensions of repeat patterns allows students to identify and correct patterns that have been inaccurately designed.
Swedish Recreational Businesses Coping with COVID-19 Using Technologies
Authors: Alaqra Ala Sarah , Khumalo Akhona C. 
Published: June 2022

AbstractRestrictions imposed on societies across the world due to the COVID-19 pandemic have had direct and indirect consequences to the public’s health and well-being. Unlike many countries, Sweden’s restrictions were significantly milder. Businesses offering recreational services provide activities that are important to the well-being of the public. This study explores the status and perspectives of 34 Swedish businesses that provide recreational activities during COVID-19 and the role of technology on recreational services. Results show that businesses comply with guidelines and recommendations, have trust in the government despite lack of sufficient support, and have special considerations for youth. Technology was significant in aiding businesses to cope with COVID-19. Trends reported are: adoption of new remote technologies, increase of digital tools use, offerings of online services, and openness to new solutions.
Anderson Localisation for Quasi-One-Dimensional Random Operators
Authors: Macera Davide , Sodin Sasha 
Published: June 2022

AbstractIn 1990, Klein, Lacroix, and Speis proved (spectral) Anderson localisation for the Anderson model on the strip of width $$W \geqslant 1$$

W
⩾
1

, allowing for singular distribution of the potential. Their proof employs multi-scale analysis, in addition to arguments from the theory of random matrix products (the case of regular distributions was handled earlier in the works of Goldsheid and Lacroix by other means). We give a proof of their result avoiding multi-scale analysis and also extend it to the general quasi-one-dimensional model, allowing, in particular, random hopping. Furthermore, we prove a sharp bound on the eigenfunction correlator of the model, which implies exponential dynamical localisation and exponential decay of the Fermi projection. The method is also applicable to operators on the half-line with arbitrary (deterministic, self-adjoint) boundary condition. Our work generalises and complements the single-scale proofs of localisation in pure one dimension ($$W=1$$

W
=
1

), recently found by Bucaj–Damanik–Fillman–Gerbuz–VandenBoom–Wang–Zhang, Jitomirskaya–Zhu, Gorodetski–Kleptsyn, and Rangamani.