bluuebunny/crossref_metadata_2025_split huggingface dataset:
Water Invoking Interface Corrosion: An Energy Density Booster for Ni//Zn Battery
Authors: He Weidong , Wang Shouzhi , Shao Yongliang , Kong Zhen , Tu Huayao , Wu Yongzhong , Hao Xiaopeng 
Published: January 2021

AbstractAdvanced Ni//Zn batteries possess great promise that combines battery‐level energy density and capacitor‐level power density. However, the surface chemical reactivity of the cathode is generally restricted by active material utilization, leading to an insensitive edge site and unsatisfactory capacity. Herein, a simple and energy‐saving strategy is reported for manipulating the bimetallic sulfide nanointerfaces via water invoking interface corrosion to achieve a 200% increase in the capacity of electrodes. The combined action of water and oxygen causes secondary in situ growth of NiCo–OH nanosheet coating layers on the CoxNi3‐xS2 nanowalls with surface enrichment of low‐valence mixed states, which deliver remarkable reactive activity and structural stability. As a result, the 3D cathode yields an ultrahigh capacity of 2.45 mAh cm−2, higher than that of the pristine nanomaterial (1.20 mAh cm−2). The resulting Ni//Zn battery with excellent reversibility and long‐life, achieves a remarkable energy density of 4.29 mWh cm−2 (728 Wh kg−1), which is superior to most recently reported aqueous Zn‐based batteries and is even comparable to Li‐ion batteries. This work explores the interface corrosion mechanism and corrosion‐surface activity relationship, which is a powerful strategy to construct high surface electrochemical activity of metallic sulfides/phosphides for renewable energy storage devices.
Revealing Morphology Evolution in Highly Efficient Bulk Heterojunction and Pseudo‐Planar Heterojunction Solar Cells by Additives Treatment
Authors: He Qiannan , Sheng Wangping , Zhang Ming , Xu Guodong , Zhu Peipei , Zhang Huotian , Yao Zhaoyang , Gao Feng , Liu Feng , Liao Xunfan , Chen Yiwang 
Published: January 2021

AbstractAdditives treatment is as a very effective strategy to optimize bulk heterojunction (BHJ) morphology. However, the inherent working mechanism of this strategy still lacks systematical investigations in non‐fullerene‐acceptors‐based organic solar cells (OSCs). Herein, a series of BHJ and pseudo‐planar heterojunction (PPHJ) OSCs using PM6 and IT‐4F as the electron donor/acceptor pair, are developed to unveil the promoting effect of solvent additive 1, 8‐diiodooctane (DIO) on active layer morphologies and device performance. The study clearly demonstrates that DIO can increase the crystallinity of IT‐4F significantly, while it has less impact on PM6. It is notable that a new efficiency‐determining crystalline balanced factor (CCLpolymer/CCLacceptor) is put forward, indicating that the more balanced CCLpolymer/CCLacceptor results in more balanced charge mobility and much better short‐circuit current densities (Jsc) and fill factors (FF) of OSCs. The PPHJ blend film of PM6/IT‐4F(DIO) exhibits enhanced crystallinity with more balanced CCL and favorable hierarchical distribution morphology, contributing to a champion efficiency of 13.70% with a record Jsc of 20.98 mA cm−2 and a remarkable FF of 75.9%. This work not only reveals the underlying mechanism of DIO caused morphology evolution, but also achieves highly efficient PPHJ OSCs with superior thermal stability by elaborately controlling the morphology of PPHJ film.
Insights from Transient Absorption Spectroscopy into Electron Dynamics Along the Ga‐Gradient in Cu(In,Ga)Se2 Solar Cells
Authors: Chang Yu‐Han , Carron Romain , Ochoa Mario , Bozal‐Ginesta Carlota , Tiwari Ayodhya N. , Durrant James R. , Steier Ludmilla 
Published: January 2021

AbstractCu(In,Ga)Se2 solar cells have markedly increased their efficiency over the last decades currently reaching a record power conversion efficiency of 23.3%. Key aspects to this efficiency progress are the engineered bandgap gradient profile across the absorber depth, along with controlled incorporation of alkali atoms via post‐deposition treatments. Whereas the impact of these treatments on the carrier lifetime has been extensively studied in ungraded Cu(In,Ga)Se2 films, the role of the Ga‐gradient on carrier mobility has been less explored. Here, transient absorption spectroscopy (TAS) is utilized to investigate the impact of the Ga‐gradient profile on charge carrier dynamics. Minority carriers excited in large Cu(In,Ga)Se2 grains with a [Ga]/([Ga]+[In]) ratio between 0.2–0.5 are found to drift‐diffuse across ≈1/3 of the absorber layer to the engineered bandgap minimum within 2 ns, which corresponds to a mobility range of 8.7–58.9 cm2 V−1 s−1. In addition, the recombination times strongly depend on the Ga‐content, ranging from 19.1 ns in the energy minimum to 85 ps in the high Ga‐content region near the Mo‐back contact. An analytical model, as well as drift‐diffusion numerical simulations, fully decouple carrier transport and recombination behaviour in this complex composition‐graded absorber structure, demonstrating the potential of TAS.
A History and Perspective of Non‐Fullerene Electron Acceptors for Organic Solar Cells
Authors: Armin Ardalan , Li Wei , Sandberg Oskar J. , Xiao Zuo , Ding Liming , Nelson Jenny , Neher Dieter , Vandewal Koen , Shoaee Safa , Wang Tao , Ade Harald , Heumüller Thomas , Brabec Christoph , Meredith Paul 
Published: January 2021

AbstractOrganic solar cells are composed of electron donating and accepting organic semiconductors. Whilst a significant palette of donors has been developed over three decades, until recently only a small number of acceptors have proven capable of delivering high power conversion efficiencies. In particular the fullerenes have dominated the landscape. In this perspective, the emergence of a family of materials–the non‐fullerene acceptors (NFAs) is described. These have delivered a discontinuous advance in cell efficiencies, with the significant milestone of 20% now in sight. Intensive international efforts in synthetic chemistry have established clear design rules for molecular engineering enabling an ever‐expanding number of high efficiency candidates. However, these materials challenge the accepted wisdom of how organic solar cells work and force new thinking in areas such as morphology, charge generation and recombination. This perspective provides a historical context for the development of NFAs, and also addresses current thinking in these areas plus considers important manufacturability criteria. There is no doubt that the NFAs have propelled organic solar cell technology to the efficiencies necessary for a viable commercial technology–but how far can they be pushed, and will they also deliver on equally important metrics such as stability?
Electrochemo‐Mechanical Effects on Structural Integrity of Ni‐Rich Cathodes with Different Microstructures in All Solid‐State Batteries
Authors: Liu Xiangsi , Zheng Bizhu , Zhao Jun , Zhao Weimin , Liang Ziteng , Su Yu , Xie Chenpeng , Zhou Ke , Xiang Yuxuan , Zhu Jianping , Wang Hongchun , Zhong Guiming , Gong Zhengliang , Huang Jianyu , Yang Yong 
Published: January 2021

AbstractThe electrochemo‐mechanical effects on the structural integrity of electrode materials during cycling is a non‐negligible factor that affects the cyclability and rate performance of all solid‐state batteries (ASSBs). Herein, combined with in situ electrochemical impedance spectroscopy (EIS), focused ion beam (FIB)–scanning electron microscope (SEM), and solid state nuclear magnetic resonance (ssNMR) techniques, the electrochemical performance and electrochemo‐mechanical behavior are compared of conventional polycrystalline NCM811 (LiNi0.8Co0.1Mn0.1O2), small‐size polycrystalline NCM811 and single‐crystal (S‐) NCM811 in Li10SnP2S12 based ASSBs during long charge–discharge cycles. The results show that the deteriorating performance of both large and small polycrystalline NCM811 originates from their inherent structural instability at >4.15 V, induced by the visible voids between the randomly oriented grains and microcracks due to the electrode pressing process and severe anisotropic volume change during cycling, rather than lithium ion transport in the primary particle. In contrast, S‐NCM811 with good microstructural integrity show remarkably high capacity (187 mAh g−1, 18 mA g−1), stable cyclability (100 cycles, retention of 64.5%), and exceptional rate capability (102 mAh g−1 at 180 mA g−1) in ASSBs even without surface modification. Moreover, 1 wt% LiNbO3@S‐NCM811 further demonstrates excellent initial discharge capacity and capacity retention. This work highlights the critical role of electrochemo‐mechanical integrity and offers an promising path towards mechanically‐reliable cathode materials for ASSBs.
Epitaxial Induced Plating Current‐Collector Lasting Lifespan of Anode‐Free Lithium Metal Battery
Authors: Lin Liangdong , Suo Liumin , Hu Yong‐sheng , Li Hong , Huang Xuejie , Chen Liquan 
Published: January 2021

AbstractAnode‐free designs can obtain the ultimate energy density of lithium metal batteries. However, without a continuous Li supply from the anode side, it is much more challenging to achieve high capacity retention with a competitive energy density. Here, the lifespan of an anode‐free Li metal battery is prolonged by applying an epitaxial induced plating current‐collector (E‐Cu). The functional layer on E‐Cu initiates Li storage by an alloying approach, forming an epitaxial induce layer, which exhibits speedy surface diffusion for of Li‐ions, resulting in the block like epitaxial growth of Li. Moreover, this alloying process also promotes the formation of a LiF‐rich solid electrolyte interphase (SEI), which is very useful for uniform Li plating. Due to the benefits of epitaxial Li plating and LiF‐rich SEI, the initial coulombic efficiency of the E‐Cu/Li asymmetric cell increases from 93.24 to 98.24%, and the capacity retention of anode‐free NCM811/E‐Cu pouch cell increases from 66 to 84% with a remarkable energy density of 420 Wh kg−1 in the condition of limited electrolyte addition (E/C ratio of 2 g Ah−1). This strategy is promising in the development of high energy batteries in extending their lifespans.
Multi‐enzyme cascade reaction in a miniplant two‐phase‐system: Model validation and mathematical optimization
Authors: Johannsen Jens , Meyer Francesca , Engelmann Claudia , Liese Andreas , Fieg Georg , Bubenheim Paul , Waluga Thomas 
Published: January 2021

AbstractBiotechnological application of multiple enzymes in different phases for target compounds synthesis poses a significant challenge for industrial process development. At the same time, a growing demand for natural flavors and fragrances opens up possibilities for novel biotechnological processes to replace current chemical synthesis routes, with additional advantages such as avoiding harsh reaction conditions and toxic chemicals, and less by‐products in the system. Within complex biotechnological processes, the key for unfolding their industrial application potential in bioprocess engineering lies in their mathematical modeling. In this contribution, a multi‐enzyme cascade reaction in a two‐phase system implemented in a miniplant‐scale reactor setup is mathematically modeled for the example of the flavoring agent cinnamyl cinnamate. Using our validated model and a mathematical optimization tool based on a genetic algorithm, optimization runs are performed to demonstrate the potential of computer‐aided process development for complex biotechnological processes.
A fast modeling of chemical reactions in industrial‐scale olefin polymerization fluidized beds using recurrence CFD
Authors: Dabbagh Firas , Pirker Stefan , Schneiderbauer Simon 
Published: January 2021

AbstractWe present a novel approach for the fast modeling of exothermic chemical reactions in industrial‐scale fluidized bed reactors. It implicates a fast olefin polymerization process, accounting for the catalyst activity, the solubility of the reaction gases in polymer, the particles crystallinity, and the reaction masses and heat transfer. We principally apply the transport‐based recurrence computational fluid dynamics (rCFD) model upon the base of a short‐term non‐reactive simulation performed by a coarse‐grained two‐fluid model (cgTFM). Following the captured recurrent flows, the methodology propagates rapidly passive scalars far beyond the recorded simulation. The reaction kinetics of production/consumption rates due to polymerization are locally embedded into the individual solid/gas species concentrations. These in turn are considered in transporting the enthalpy and the generated heat by reaction. By doing so, the significant computational effort required to couple the thermodynamic effects of polymerization with the cgTFM (hybrid model), is drastically reduced using rCFD with very reliable agreement.
Characterizing regime transitions in a bubble column with internals
Authors: Guan Xiaoping , Yang Ning 
Published: January 2021

AbstractEffects of internals on flow regimes are systematically investigated in a lab‐scale bubble column (BC) through six approaches: total gas holdup, drift‐flux, standard deviation, fractal analysis, chaos analysis and wavelet analysis. With increasing internals‐covered cross‐sectional area (CSA), these methods give various value of the first transitional superficial gas velocity, as different scales of structures are detected to characterize regime transition. While internals are found to have marginal effect on total gas holdup, significant change in gas‐holdup structure is discovered, showing a decrease in large‐bubbles holdup and an increase in small‐bubbles holdup in transitional and churn‐turbulent regimes. We propose a novel approach based on wavelet analysis to demarcate the boundaries among micro‐, meso‐, and macro‐scales. The energy fraction of these representative scales identifies two transitional velocities, suggesting that internals advance the advent of first transition and delay the second one. The operating window of transitional regime is, therefore, remarkably extended.
Oxidative dehydrogenation of ethane over mixed metal oxide catalysts: Autothermal or cooled tubular reactor design?
Authors: Chen Jiakang , Bollini Praveen , Balakotaiah Vemuri 
Published: January 2021

AbstractA kinetic model consistent with experimentally measured reaction orders for the oxidative dehydrogenation of ethane (ODHE) over a MoVTeNbO catalyst is developed and applied to compare autothermal and multi‐tubular reactor designs for the same. The results suggest that autothermal reactor configurations are more favorable compared to multi‐tubular ones for this highly exothermic reaction, and become even more so with increasing active site density. A bifurcation analysis based on ignition and extinction behavior is presented as a function of adiabatic temperature rise (varied by altering the feed ethane to oxygen molar ratio) and catalyst active site density (varied by altering the pre‐exponential factor), thereby providing additional insights into strategies for successful scale‐up of ODHE reactors. These strategies for the design of viable reactor configurations may be more broadly applicable to high temperature catalytic partial oxidation reactions currently in practice or under consideration in the context of large‐scale processes for chemical production.
Neural recommender system for the activity coefficient prediction andUNIFACmodel extension of ionicliquid‐solutesystems
Authors: Chen Guzhong , Song Zhen , Qi Zhiwen , Sundmacher Kai 
Published: January 2021

AbstractFor the ionic liquid (IL)‐solute systems of broad interest, a deep neural network based recommender system (RS) for predicting the infinite dilution activity coefficient (γ∞) is proposed and applied for a large extension of the UNIFAC model. In the RS, neural network entity embeddings are employed for mapping each IL and solute, and neural collaborative filtering is utilized to handle the nonlinearities of IL‐solute interactions. A comprehensive experimentalγ∞database covering 215 ILs and 112 solutes (totally 41,553 data points) is established for training the RS, where the cross‐validation and test are performed based on a rigorous dataset split by IL‐solute combinations. The obtained RS shows superior performance than the state‐of‐the‐artγ∞prediction models and is thus taken to complete the solute‐in‐ILγ∞matrix. Based on the completedγ∞database, a large extension of the UNIFAC‐IL model is finally presented, filling all the parameters between involved groups.
Myelodysplastic syndromes with ring sideroblasts (MDS‐RS) and MDS/myeloproliferative neoplasm with RS and thrombocytosis (MDS/MPN‐RS‐T) – “2021 update on diagnosis, risk‐stratification, and management”
Authors: Patnaik Mrinal M. , Tefferi Ayalew 
Published: January 2021

AbstractDisease OverviewRing sideroblasts (RS) are erythroid precursors with abnormal perinuclear mitochondrial iron accumulation. Two myeloid neoplasms defined by the presence of RS, include myelodysplastic syndromes with RS (MDS‐RS) and MDS/myeloproliferative neoplasm with RS and thrombocytosis (MDS/MPN‐RS‐T).DiagnosisMDS‐RS is a lower risk MDS, with single or multilineage dysplasia (MDS‐RS‐SLD/MLD), <5% bone marrow (BM) blasts, <1% peripheral blood blasts and ≥15% BM RS (≥5% in the presence of SF3B1 mutations). MDS/MPN‐RS‐T, now a formal entity in the MDS/MPN overlap syndromes, has diagnostic features of MDS‐RS‐SLD, along with a platelet count ≥450 × 109/L and large atypical megakaryocytes.Mutations and KaryotypeMutations in SF3B1 are seen in ≥80% of patients with MDS‐RS‐SLD and MDS/MPN‐RS‐T, and strongly correlate with the presence of BM RS; MDS/MPN‐RS‐T patients also demonstrate JAK2V617F (50%), DNMT3A, TET2 and ASXL1 mutations. Cytogenetic abnormalities are uncommon in both.Risk StratificationMost patients with MDS‐RS‐SLD are stratified into lower risk groups by the revised‐IPSS. Disease outcome in MDS/MPN‐RS‐T is better than that of MDS‐RS‐SLD, but worse than that of essential thrombocythemia (MPN). Both diseases are associated with a low risk of leukemic transformation.TreatmentAnemia and iron overload are complications seen in both and are managed similar to lower risk MDS and MPN. Luspatercept, a first‐in‐class erythroid maturation agent is now approved for the management of anemia in patients with MDS‐RS and MDS/MPN‐RS‐T. Aspirin therapy is reasonable in MDS/MPN‐RS‐T, especially in the presence of JAK2V617F, but the value of platelet‐lowering drugs remains to be defined.
Adult diagnosis of Townes–Brocks syndrome with renal failure: Two related cases and review of literature
Authors: Beaudoux Olivia , Lebre Anne‐Sophie , Doco Fenzy Martine , Spodenkiewicz Marta , Canivet Eric , Colosio Charlotte , Poirsier Céline 
Published: January 2021

AbstractTownes–Brocks syndrome (TBS) is a rare autosomal dominant syndrome, resulting from heterozygous variant in SALL1 gene and initially characterized by the triad of anorectal, thumb, and ear malformations. Essentially described in children, adult case reports are uncommon. Renal involvement has already been reported in adults and children but poorly described. Structural abnormalities such as hypodysplasia, unilateral renal agenesis or multicystic kidneys have been described, as well as functional impairment (with or without structural abnormalities) that may progress to end‐stage renal disease (ESRD). We report two adult cases (mother and daughter) which exhibited kidney hypoplasia (focal and segmental glomerulosclerosis for the mother) and ESRD. The mother had unilateral polydactyly. TBS was suggested after physical examination. TBS diagnosis was confirmed by identification of a SALL1 variant. We conducted a literature review to evaluate the renal anomalies in TBS cases diagnosed in adulthood. Among 44 adult cases of TBS with genetic confirmation (including our two cases), 10 had kidney disease. The circumstances of renal failure diagnosis were incidental findings (2/5), gout (2/5), or repeated episodes of pyelonephritis (1/5). The median age of kidney disease diagnosis was 30 years old and of renal transplant 49 years old. The most frequent renal malformation was bilateral kidney hypoplasia. TBS is probably underestimated in adulthood and this report highlights that less obvious elements of morphology such as dysplasic ears can facilitate the diagnosis of TBS. As long‐term prognosis of renal involvement in TBS patients remains largely unknown, a regular evaluation is required throughout life for patients.
Visible‐Light‐Mediated Functionalization of Aryl Diazonium Salts
Authors: Zhang Xin , Mei Yaoyao , Li Yangyang , Hu Jingang , Huang Dayun , Bi Yicheng 
Published: January 2021

AbstractAryl diazonium salts are important molecules in organic chemistry. This review discusses advances of their application in light‐mediated reactions summarized in five categories according to the bond formations: (1) C−C formation from alkenes, alkynes, arenes, isocyanide, CO, arylboronic acid, or Grignard reagent. (2–5) C−B, C−N, C−S, and C−P formations. Reactions such as radical addition, elimination, metal‐catalyzed coupling, C−H activation, cyclizations, and rearrangements will be discussed herein.
Accuracy of ultrasound in estimating fetal weight in New Zealand
Authors: Benson‐Cooper Sarah , Tarr Gregory P. , Kelly Joanne , Bergin Colleen J. 
Published: January 2021

AbstractIntroductionUltrasound estimation of fetal weight is an important factor guiding antenatal management. We aimed to review the accuracy of ultrasound in predicting fetal weight and birthweight category and identify influencing factors.MethodsWe performed a retrospective study of term pregnant women who underwent ultrasound within 7 days of delivery at National Women's Health between January 2019 and January 2020. Stillbirths, major fetal anomalies and multiple pregnancies were excluded. Estimated fetal weight (EFW) was calculated using Hadlock formula and compared with birthweights. We evaluated change in weight categories due to these errors.ResultsOf 560 fetuses included, three quarters (n = 425, 76%) of EFWs were within 10% of birthweight. 135 fetuses had EFWs either less than 90% (n = 19) or greater than 110% (n = 116). Fetuses with EFW < 90% had longer times between scanning and delivery, lower EFW and higher maternal BMI. Fetuses with EFW > 110% were associated with higher EFW, later gestational age and older maternal age. US incorrectly estimated 71 (12.7%) fetal birthweight categories. Underestimated weight category (8.9%) was associated with higher maternal BMI.DiscussionInaccurate EFWs were more common at the extremes of fetal weight. A significant association was underestimation birthweight in mothers with increased BMI, who are at increased risk for perinatal and surgical complications.ConclusionOur accuracy of 76% correctly predicted EFWs compares favourably with previous studies. Clinicians and sonographers should be aware of the increased risk for inaccurate categorisation of fetuses at the extremes of EFW and in mothers with increased BMI.