bluuebunny/crossref_metadata_2025_split huggingface dataset:
Achieving over 10 % Efficiency in Poly(3‐hexylthiophene)‐Based Organic Solar Cells via Solid Additives
Authors: Yang Chenyi , Yu Runnan , Liu Chenyu , Li Hao , Zhang Shaoqing , Hou Jianhui 
Published: May 2021

AbstractThe photovoltaic performance of organic solar cells (OSCs) based on poly(3‐hexylthiophene) (P3HT) has been steadily improved by developing novel non‐fullerene acceptors (NFAs) in recent years. Herein, to further improve the performance of P3HT‐based OSCs, a solid additive (SA4) and a typical solvent additive [1,8‐diiodooctane (DIO)] were employed to process P3HT:ZY‐4Cl‐based OSCs, respectively. In comparison with the DIO‐processed device, the SA4‐processed one exhibited a more ordered molecular packing and more favorable phase separation, leading to enhanced charge transport and reduced carrier recombination. As a result, the SA4‐processed device delivered a power conversion efficiency (PCE) of 10.24 %, which was much higher than that of the DIO‐processed counterpart (6.26 %). This work reported a PCE over 10 % in P3HT‐based OSCs for the first time, indicating the promising development of P3HT‐based OSCs by morphological modulation.
Guanidinium Organic Salts as Phase‐Change Materials for Renewable Energy Storage
Authors: Matuszek Karolina , Vijayaraghavan R. , Kar Mega , Mahadevan Surianarayanan , MacFarlane Douglas R. 
Published: May 2021

AbstractA dearth of inexpensive means of energy storage is constraining the expansion of intermittent renewable energy sources such as sun and wind. Thermal energy storage technology utilizing phase‐change materials (PCMs) is a promising solution, enabling storage of large quantities of thermal energy at a relatively low cost. Guanidinium mesylate, which melts at 208 °C with latent heat of fusion of ΔHf=190 J g−1 is a promising PCM candidate for these applications.[1] Here, studies on guanidinium organic salts were conducted, including heat capacity, thermal conductivity, advanced thermal stability, long‐term cycling, and economic analysis. The data place guanidinium mesylate among the best PCMs operating in the 100–220 °C temperature region in terms of thermal energy storage, with total volumetric energy storage measured as 622 MJ m−3 (173 kWh m−3). Additionally, it was shown to be stable during cycling, with over 400 cycles performed. Simple economic analysis indicated a cost of 6 USD per MJ of stored thermal energy. This study proves that guanidinium mesylate and potentially other similar salts can be feasible as PCMs for inexpensive energy storage for renewable energy storage applications.
A comprehensive comparative study of the performance of carbon‐ and copper‐based interconnects in ultra‐large‐scale integrated circuits
Authors: Sanaeepur Majid , Mahmoudi Ali 
Published: May 2021

AbstractContinuous increase of transistor count in ultra‐large‐scale integrated (ULSI) circuits demands denser interconnection networks to guarantee normal operation. As the distances between adjacent interconnect lines shrinks, severe crosstalk effects appear. New interconnect materials and technologies are proposed to alleviate deteriorating crosstalk effects and maintain overall circuit performance at a desirable level. Carbon‐based materials including carbon nanotubes (CNTs) and graphene nanoribbons (GNRs) are among promising candidate materials to replace copper in future ULSI interconnects. In this work, carbon‐based interconnects including multiwall carbon nanotubes (MWCNTs) and multilayer graphene nanoribbons (MLGNRs), both horizontal (HMLGNRs) and vertical (VMLGNRs), are compared with traditional copper interconnects in terms of crosstalk delay and noise. Due to lower surface roughness, boron nitride (BN) is considered as substrate material for carbon‐based interconnects. To obtain more accurate and reliable results, layer number dependence of dielectric constant of BN multilayers and surface roughness dependence of the resistivity of HMLGNR interconnects are considered. The role of interconnect length, line spacing, and interlayer distance (substrate thickness) in crosstalk delay and noise of coupled carbon‐ and Cu‐based interconnect lines is investigated. It is shown that VMLGNR interconnects with perfect GNR edges exhibit the least crosstalk delay while MWCNT interconnects show far less crosstalk noise than other materials.
Small‐scale genetic structure and mating patterns in an extensive sessile oak forest (Quercus petraea(Matt.) Liebl.)
Authors: Eusemann Pascal , Liesebach Heike 
Published: May 2021

AbstractOaks (Quercus) are major components of temperate forest ecosystems in the Northern Hemisphere where they form intermediate or climax communities. Sessile oak (Quercus petraea) forests represent the climax vegetation in eastern Germany and western Poland. Here, sessile oak forms pure stands or occurs intermixed with Scots Pine (Pinus sylvestris). A large body of research is available on gene flow, reproduction dynamics, and genetic structure in fragmented landscapes and mixed populations. At the same time, our knowledge regarding large, contiguous, and monospecific populations is considerably less well developed. Our study is an attempt to further develop our understanding of the reproduction ecology of sessile oak as an ecologically and economically important forest tree by analyzing mating patterns and genetic structure within adult trees and seedlings originating from one or two reproduction events in an extensive, naturally regenerating sessile oak forest. We detected positive spatial genetic structure up to 30 meters between adult trees and up to 40 meters between seedlings. Seed dispersal distances averaged 8.4 meters. Pollen dispersal distances averaged 22.6 meters. In both cases, the largest proportion of the dispersal occurred over short distances. Dispersal over longer distances was more common for pollen but also appeared regularly for seeds. The reproductive success of individual trees was highly skewed. Only 41 percent of all adult trees produced any offspring while the majority did not participate in reproduction. Among those trees that contributed to the analyzed seedling sample, 80 percent contributed 1–3 gametes. Only 20 percent of all parent trees contributed four or more gametes. However, these relatively few most fertile trees contributed 51 percent of all gametes within the seedling sample. Vitality and growth differed significantly between reproducing and nonreproducing adult trees with reproducing trees being more vital and vigorous than nonreproducing individuals. Our study demonstrates that extensive, apparently homogenous oak forests are far from uniform on the genetic level. On the contrary, they form highly complex mosaics of remarkably small local neighborhoods. This counterbalances the levelling effect of long‐distance dispersal and may increase the species’ adaptive potential. Incorporating these dynamics in the management, conservation, and restoration of oak forests can support the conservation of forest genetic diversity and assist those forests in coping with environmental change.
ZnBr2Mediated C−N Bond Formation using Cinnamyl Alcohol and 2‐Amino Pyridines
Authors: Panigrahi Ahwan , Sharanappa Sherikar Mahadev , Ramaiah Prabhu Kandikere 
Published: May 2021

AbstractA simple method for C−N bond formation is disclosed by using cinnamyl alcohols and 2‐amino pyridine derivatives in the presence of stoichiometric amount of zinc bromide. This reaction works with a wide range of substrates, and is compatible with primary, secondary, and homoallylic alcohols. To the best of our knowledge, this is the first report for C−N bond formation using cinnamyl alcohol and 2‐amino pyridines using zinc bromide as a Lewis acid.
Dissecting pain processing in adolescents with Non‐Suicidal Self Injury: Could suicide risk lurk among the electrodes?
Authors: Leone Caterina , Galosi Serena , Mollica Cristina , Fortunato Mattia , Possidente Chiara , Milone Valeria , Misuraca Sofia , Berillo Luana , Truini Andrea , Cruccu Giorgio , Ferrara Mauro , Terrinoni Arianna 
Published: May 2021

AbstractBackgroundAlthough non‐suicidal self‐injury (NSSI) disorder is highly prevalent in adolescents, its relationship with pain system function and suicidality is still controversial. The present study was designed to assess the function of the nociceptive afferent pathways and the endogenous pain modulation in adolescent patients with NSSI and to longitudinally register any suicide attempt, describe its frequency and find a possible association between suicide, neurophysiological measures and psychological measures.MethodsWe enrolled 30 adolescents suffering from NSSI and 20 age‐ and gender‐matched healthy controls. Patients underwent a comprehensive psychological evaluation. Each participant underwent thermal pain thresholds of the quantitative sensory testing, laser‐evoked potential recording to study the ascending nociceptive pathway and the conditioned pain modulation testing to test the endogenous pain modulation.ResultsWe found that patients with NSSI had a reduced amplitude of the N2 component of laser‐evoked potentials and an abnormal conditioned pain modulation. The amplitude of the N2 was associated with suicidal risk.ConclusionsThe deficit of the endogenous pain modulation likely depends on a saturation due to continuous pain solicitation. The strong association of a reduced amplitude of the N2 component with suicide suggests that it may serve as a possible biomarker in self‐harming adolescents.SignificanceThe present study identifies the N2 component of laser‐evoked potentials as a possible neurophysiological biomarker of suicidal risk in patients with non‐suicidal self‐injury, therefore, raising the possibility for a non‐invasive test to identify subjects at higher risk of suicide among self‐harming patients.
Improved Sensing Performance of Amperometric Urea Biosensor by Using Platinum Nanoparticles
Authors: Korkut Uru Seyda , Samet Kilic Muhammet , Yetiren Fatma 
Published: May 2021

AbstractA novel Platinum nanoparticle (PtNPs) modified Poly(pyrrole‐co‐1‐(2‐Aminophenyl)pyrrole)/Urease film coated Au electrode was designed for amperometric detection of urea. PtNPs quantity, film density and pH were optimized and interference effect of some substances readily found in municipal wastewater and blood was investigated. The biosensor responded to urea with a measurement concentration range of 0.1 to 30 mM, a sensitivity of 31.8 μA mM−1 cm−2, a LOD of 7.58 μM, an accuracy of 104 % and a RSD% of only 0.82. It sensed the concentration of urea in the municipal sewage water with recovery of 97.6 % (n=3) and remained 78 % of its initial response at 28th day. Results confirmed that PtNPs with strong conductivity improved the electron transfer ability of the working electrode.
The adaptive capacity of public space under COVID‐19: Exploring urban design interventions through a sociotechnical systems approach
Authors: Stevens Nicholas J. , Tavares Silvia G. , Salmon Paul M. 
Published: May 2021

AbstractThe coronavirus disease 2019 (COVID‐19) pandemic has had a dramatic impact on the way in which the community interacts within public spaces. Consequently, the design of these urban environments requires new approaches. It is our view that Human Factors and Ergonomics approaches can be used to provide these insights. This article explores the opportunities for making public spaces safer and more accessible for community use under pandemic conditions. The study utilizes a sociotechnical systems model of an archetype public space, developed pre‐COVID‐19, to explore the infrastructure and activities that are impacted by the introduction of the virus to the public space system. The aim was to identify those elements of the system that are completely unavailable under pandemic conditions, those elements that become limited in use, and those which remained unaffected by the presence of the virus. The findings show that under pandemic conditions pre‐COVID‐19 public spaces were surprisingly resilient with proportionally few elements within the model completely unavailable. They also demonstrate that overall, the public spaces system, while still operating, is significantly constrained in achieving and optimizing community and individual health and well‐being. The insertion of five (5) urban design interventions within the system model presented unique insights into the possibilities for optimizing adaptive capacity. These interventions revealed design opportunities across several levels of the systems model. Such insights are argued to assist in not only re‐establishing community access under pandemic conditions but also more inclusive access to a broader range of the community under all conditions.
New perspectives on the calculation of bioaccumulation metrics for active substances in living organisms
Authors: Ratier Aude , Lopes Christelle , Multari Gauthier , Mazerolles Vanessa , Carpentier Patrice , Charles Sandrine 
Published: May 2021

Abstract
Today, only few ready-to-use and convenient decision-making tools are available in ecotoxicology concerning accumulation and effects of chemical substances on organisms, accounting for exposure situations that are known to be complex (routes of exposure, metabolism, mixtures, etc.). This paper presents new perspectives on the generic calculation of bioaccumulation metrics via the innovative web tool MOSAICbioacc (http://mosaic.univ-lyon1.fr/bioacc). MOSAICbioacc provides all kinds of bioaccumulation metrics associated with their uncertainty whatever the species-compound combination. MOSAICbioacc expects accumulation-depuration data as inputs, even with complex exposure and clearance patterns, to quickly perform their relevant analysis. MOSAICbioacc intends to facilitate the daily work of regulators, or any ecotoxicologist, who will freely benefit from a user-friendly online interface that automatically fits toxicokinetic models without need for users to invest in the technical aspects to get bioaccumulation metrics estimates. MOSAICbioacc also provides all results in a fully transparent way to ensure reproducibility. Integr Environ Assess Manag 2022;18:10–18. © 2021 SETAC
KEY POINTS
MOSAICbioacc is a new statistical online service, freely available from https://mosaic.univ-lyon1.fr/bioacc, user-friendly and ready-to-use in support of bioaccumulation metrics (BCF/BSAF/BMF) calculation based on toxicokinetic models under a Bayesian framework, facilitating the daily work of regulators. MOSAICbioacc automatically provides bioaccumulation metrics associated with their uncertainty quantified via a probability distribution and summarized with a median and 2.5 and 97.5 centiles corresponding to a 95% credible interval. MOSAICbioacc provides several outputs to help the user evaluate the relevance of the calculations, a fitting plot, and a collection of goodness-of-fit criteria: Posterior predictive check, prior-posterior comparison, parameter correlation matrix, and convergence criteria. MOSAICbioacc provides bioaccumulation metrics from accumulation-depuration data whatever the species and compound under consideration, accounting for several routes of exposure via different media and several elimination processes (potential metabolites and growth dilution).
Estimating metal loading into the sea from tidal rivers using total suspended solids and water quality models
Authors: Yao Hong , Jiang Qinyu , Lu Wei , Niu Guangyuan , Zhang Qingxiang , Liu Huan , Ni Tianhua 
Published: May 2021

Abstract
Metals are mainly transported with suspended sediments in tidal rivers, and it is difficult to describe the transformation process of metals. Freely dissolved metals and suspended metals (including acid-soluble, reducible, oxidizable, and residual metals) were separately analyzed according to a sequential extraction scheme. The regression of the observed suspended metals and total suspended solids (TSS) concentrations allowed us to couple the two pollutant types. TSS is a highly dynamic parameter, and a model can be developed to simulate TSS transport. Thus, a method including the following five steps was proposed to estimate the loadings of metals entering the sea using TSS concentrations and water quality models: (1) collecting and observing basic information on the hydrological conditions, pollution sources, and water quality of the studied river; (2) obtaining a regression model between the suspended metals and TSS and analyzing the potential of establishing a suspended metal flux model; (3) introducing a model describing the fluxes of water-soluble metals into the sea; (4) establishing a calculation model to determine the fluxes of suspended metals into the sea; and (5) characterizing the fluxes of metals into the sea. The method was programmed, and metal concentrations and fluxes could be characterized quickly when the basic river data were sufficient. In addition, if regional development scenarios could be set, metal loadings in all scenarios could be predicted through the procedure developed herein, and some effective suggestions on regional sustainable development might be proposed for decision makers. Integr Environ Assess Manag 2022;18:198–208. © 2021 SETAC
KEY POINTS
A procedure for the metals' flux estimation into the sea from the tidal river using the total suspended solids concentrations and water quality models was proposed. The regressions of the suspended metals and the total suspended solids concentrations observed allowed for coupling of the two pollutants. The freely dissolved metals and suspended ones (including acid-soluble, reducible, oxidizable, and residue) were separately simulated. The methodology was programmed, and the metals' concentrations and fluxes could be characterized quickly when the basic data on the river was sufficient.
A harmonized and standardized in vitro approach produces reliable results on silver nanoparticles toxicity in different cell lines
Authors: Andreoli Cristina , Prota Valentina , De Angelis Isabella , Facchini Emiliano , Zijno Andrea , Meccia Ettore , Barletta Bianca , Butteroni Cinzia , Corinti Silvia , Chatgilialoglu Chryssostomos , Krokidis Marios G. , Masi Annalisa , Condello Maria , Meschini Stefania , Di Felice Gabriella , Barone Flavia 
Published: May 2021

AbstractDespite the widespread use of silver nanoparticles (AgNPs) in different fields and the amount of investigations available, to date, there are many contradictory results on their potential toxicity. In the present study, extensively characterized 20‐nm AgNPs were investigated using optimized protocols and standardized methods to test several toxicological endpoints in different cell lines. The agglomeration/aggregation state of AgNPs in culture media was measured by dynamic light scattering (DLS). DNA and chromosomal damage on BEAS‐2B and RAW 264.7 cells were evaluated by comet and micronucleus assays, while oxidative DNA damage by modified comet assay and 8‐oxodG/8‐oxodA detection. We also investigated immunotoxicity and immunomodulation by cytokine release and NO production in RAW 264.7 and MH‐S cells, with or without lipopolysaccharide (LPS) stimulus. Transmission electron microscope (TEM) analysis was used to analyze cellular uptake of AgNPs. Our results indicate different values of AgNPs hydrodynamic diameter depending on the medium, some genotoxic effect just on BEAS‐2B and no or slight effects on function of RAW 264.7 and MH‐S in absence or presence of LPS stimulus. This study highlights the relevance of using optimized protocols and multiple endpoints to analyze the potential toxicity of AgNPs and to obtain reliable and comparable results.
TiO2 nanoparticle coatings on glass surfaces for the selective trapping of leukemia cells from peripheral blood
Authors: Garcia Diosa Jaime Andres , Gonzalez Orive Alejandro , Weinberger Christian , Schwiderek Sabrina , Knust Steffen , Tiemann Michael , Grundmeier Guido , Keller Adrian , Camargo Amado Ruben Jesus 
Published: May 2021

AbstractPhotodynamic therapy (PDT) using TiO2 nanoparticles has become an important alternative treatment for different types of cancer due to their high photocatalytic activity and high absorption of UV‐A light. To potentiate this treatment, we have coated commercial glass plates with TiO2 nanoparticles prepared by the sol–gel method (TiO2‐m), which exhibit a remarkable selectivity for the irreversible trapping of cancer cells. The physicochemical properties of the deposited TiO2‐m nanoparticle coatings have been characterized by a number of complementary surface‐analytical techniques and their interaction with leukemia and healthy blood cells were investigated. Scanning electron and atomic force microscopy verify the formation of a compact layer of TiO2‐m nanoparticles. The particles are predominantly in the anatase phase and have hydroxyl‐terminated surfaces as revealed by Raman, X‐ray photoelectron, and infrared spectroscopy, as well as X‐ray diffraction. We find that lymphoblastic leukemia cells adhere to the TiO2‐m coating and undergo amoeboid‐like migration, whereas lymphocytic cells show distinctly weaker interactions with the coating. This evidences the potential of this nanomaterial coating to selectively trap cancer cells and renders it a promising candidate for the development of future prototypes of PDT devices for the treatment of leukemia and other types of cancers with non‐adherent cells.
MonteCarbo: A software to generate and dock multifunctionalized ring molecules
Authors: Alonso‐Gil Santiago 
Published: May 2021

AbstractMonteCarbo is an open‐source software to construct simple 5‐, 6‐, and 7‐membered ring multifunctionalized monosaccharides and nucleobases and dock them into the active site of carbohydrate‐active enzymes. The core bash script executes simple orders to generate the Z‐matrix of the neutral molecule of interest. After that, a Fortran90 code based on a pseudo‐random number generator (Monte Carlo method) is executed to assign dihedral angles to the different rotamers present in the structure (ring and rotating functional groups). The program also has a generalized internal coordinates (GIC) implementation of the Cremer and Pople puckering coordinates ring. Once the structures are generated and optimized, a second code is ready to execute in serial the docking of multiple conformers in the active site of a wide family of enzymes.
NOXA‐mediated degradation of MCL1 and BCL2L1 causes apoptosis of daunorubicin‐treated human acute myeloid leukemia cells
Authors: Chiou Jing‐Ting , Huang Nan‐Chieh , Huang Chia‐Hui , Wang Liang‐Jun , Lee Yuan‐Chin , Shi Yi‐Jun , Chang Long‐Sen 
Published: May 2021

AbstractDaunorubicin (DNR) is used clinically to treat acute myeloid leukemia (AML), while the signaling pathways associated with its cytotoxicity are not fully elucidated. Thus, we investigated the DNR‐induced death pathway in the human AML cell lines U937 and HL‐60. DNR‐induced apoptosis in U937 cells accompanied by downregulation of MCL1 and BCL2L1, upregulation of Phorbol‐12‐myristate‐13‐acetate‐induced protein 1 (NOXA), and mitochondrial depolarization. DNR induced NOX4‐mediated reactive reactive oxygen species (ROS) production, which in turn inactivated Akt and simultaneously activated p38 mitogen‐activated protein kinase (MAPK). Activated p38 MAPK and inactivated Akt coordinately increased GSK3β‐mediated cAMP response element‐binding protein (CREB) phosphorylation, which promoted NOXA transcription. NOXA upregulation critically increased the proteasomal degradation of MCL1 and BCL2L1. The same pathway was also responsible for the DNR‐induced death of HL‐60 cells. Restoration of MCL1 or BCL2L1 expression alleviated DNR‐induced mitochondrial depolarization and cell death. Furthermore, ABT‐199 (a BCL2 inhibitor) synergistically enhanced the cytotoxicity of DNR in AML cell lines. Notably, DNR‐induced DNA damage was not related to NOXA‐mediated degradation of MCL1 and BCL2L1. Collectively, these results indicate that the upregulation of NOXA expression through the NOX4‐ROS‐p38 MAPK‐GSK3β‐CREB axis results in the degradation of MCL1 and BCL2L1 in DNR‐treated U937 and HL‐60 cells. This signaling pathway may provide insights into the mechanism underlying DNR‐triggered apoptosis in AML cells.