bluuebunny/crossref_metadata_2025_split huggingface dataset:
A novel conjugated porous polymer based on triazine and imide as cathodes for sodium storage
Authors: Dai Huichao , Zou Jincheng , Gao Yanbo , Li Zengyu , Zhang Chenyang , Zhang Guoqun , Wang Xiaobo , Wang Chengliang 
Published: August 2021

AbstractOrganic electrode materials have attracted more and more attention for sodium‐ion batteries (SIBs) that are regarded as one of the most promising alternatives of lithium‐ion batteries, because they can endure the storage of large sodium ions (with a larger radius than that of lithium ions) without obvious volume change. Herein, we report a novel conjugated porous polymer (TPIP) based on triazine and imide as cathodes material for SIBs. TPIP has abundant redox‐active sites, good thermal stability (400°C) and large specific surface area (306 m2 g−1). As a result, TPIP electrode delivered a specific capacity of 120 mAh g−1 after 50 cycles at a current density of 0.1 A g−1 and 85 mAh g−1 after 150 cycles at a current density of 1.0 A g−1. Ex‐situ X‐ray photoelectron spectra and Fourier transform infrared spectra showed that the TPIP electrodes reversibly stored three sodium ions per unit through the triazine rings and half of the carbonyl groups. These results deepen our understanding of charge storage mechanisms of polymers with triazine and imide units and will provide guidance for the future design of electrode materials for high‐performance SIBs.
Monitored natural attenuation to manage PFAS impacts to groundwater: Potential guidelines
Authors: Newell Charles J. , Adamson David T. , Kulkarni Poonam R. , Nzeribe Blossom N. , Connor John A. , Popovic Jovan , Stroo Hans F. 
Published: August 2021

AbstractPractical guidelines based on a three‐tiered lines of evidence (LOEs) approach have been developed for evaluating monitored natural attenuation (MNA) at per‐ and polyfluoroalkyl substances (PFAS)‐impacted groundwater sites using the scientific basis described in a companion paper (Newell et al., 2021). The three‐tiered approach applies direct measurements and indirect measurements, calculations, and more complex field and modeling methods to assess PFAS retention in the subsurface. Data requirements to assess the LOEs for quantifying retention in both the vadose and saturated zones are identified, as are 10 key PFAS MNA questions and 10 tools that can be applied to address them. Finally, a list of potential methods to enhance PFAS MNA is provided for sites where MNA alone may not effectively manage the PFAS plumes. Overall, a practical framework for evaluating PFAS MNA that can result in more efficient, reliable management of some PFAS sites is provided.
The Galician Canal—An unrealized project that changed the rivers in the northern part of the Carpathians
Authors: Witkowski Karol 
Published: August 2021

AbstractThe article presents the history and the impact of the Galician Canal project on the natural environment. In order to identify the relationship between political and economic decisions and the transformation of the natural environment, the Water System Concept was used. The canal was designed in Galicia belonging to the Austro‐Hungarian Empire. The central government in Vienna decided to build a network of waterways in 1901. In Galicia, it was expected that this project would lead to economic development, which was dependent on export opportunities. The canal project assumed the construction of a canal connecting the Oder with the Vistula and the Dniester. An integral element of the project was also the regulation of the rivers, which was to enable the control of the canal's supply with water and bed‐load. After the collapse of the Empire, most of the canal was located in the territory of Poland. Repeated design changes meant that construction work on the canal was progressing slowly. Ultimately, the construction of the canal was abandoned, but the river regulation was completed. The canal is, therefore, an example of an unrealized project that significantly affected the natural environment. River regulation destroyed the multi‐thread channel pattern and triggered the channel incision process. The transformation of multi‐thread rivers to single‐thread ones resulted in a reduction in biodiversity. The Carpathian rivers would never have been channelized to such a large extent had it not been for the canal project.
Synthesis, Structure‐Activity Relationship and in silico Studies of Novel Pyrazolothiazole and Thiazolopyridine Derivatives as Prospective Antimicrobial and Anticancer Agents
Authors: Othman Ismail M. M. , Gad‐Elkareem Mohamed A. M. , Radwan Hyam A. , Badraoui Riadh , Aouadi Kaïss , Snoussi Mejdi , Kadri Adel 
Published: August 2021

AbstractIn our attempt to develop potential new drug candidates with promising dual antimicrobial and anticancer activities, a series of pyrazolothiazole and thiazolopyridine analogues has been synthesized. All compounds were evaluated for their antimicrobial potential towards pathogenic strains and cytotoxicity properties against hepatic cancer cell line HepG‐2 and breast cancer cell line MCF‐7. 9 c showed excellent antimicrobial activity against the tested strains, with MIC values about 27.5 μM (S. epidermidis), 6.8 (B. subtilis) and 3.4 μM (S. pneumoniae and K. pneumoniae) fold higher than the reference drug, whilst 9 a, 9 b and 5 a exhibited also potent activity against selected strains. Moreover, compounds 9 c (IC50=10.89 μM and 15.60 μM) and 9 a (IC50=22.24 μM and 28.47 μM) showed promising anticancer activity for HepG2 and MCF‐7 cell lines, respectively, when compared to the known anticancer drugs, 5‐Fluorouracil (IC50=26.75 μM and IC50=32.75 μM). The data from structure‐activity relationships analysis revealed the potency of pyrazolothiazole than thiazolopyridine derivatives in generating potential activity. Further, molecular docking studies performed on the more active antimicrobial and cytotoxic compound, 9 c to get insights for binding modes to the target enzymes (PDB ID: 1JIJ) for antimicrobial, and (PDB ID: 1DI8) and (PDB ID: 3TWJ) for anticancer revealed that they interacted with the same key amino acids with TyrRS for S. aureus, CDK2 and ROCK1, respectively.
Applications of 3,5‐Dialkyl‐4‐nitroisoxazoles and Their Derivatives in Organic Synthesis#
Authors: Nagaraju Sakkani , Sathish Kota , Kashinath Dhurke 
Published: August 2021

AbstractThe methyl/methylene group present at the 5th position of 3,5‐dialkyl‐4‐nitroisoxazoles show characteristic reactivity because of the presence of −NO2 at the 4th position in the structure. This methyl/methylene is used for the generation of carbanion that undergo Knoevenagel condensation, vinylogous nitroaldol (Henry type), Mannich and Michael addition reactions. The unsaturated systems generated by Knoevenagel condensation are used for 1,4‐ and 1,6‐Michael addition, epoxidation, aziridination, cycloaddition ([2+1], [2+2], [2+3] and [4+2]) cascade/domino/tandem and dihydroxylation reactions. This resulted into the generation of many functionalized and complex organic molecules in asymmetric and racemic forms. Along with these, the isoxazole moiety has also been used as −COOH equivalent by basic/oxidative hydrolysis. This review describes recent literature on the synthetic applications of 3,5‐dialkyl‐4‐nitroisoxazoles and their derivatives for the generation of functionalized/complex heterocyclic compounds using above mentioned type of reactions and concepts.
Functional Supramolecular Gels Comprised of Bis‐Urea Compounds and Cosmetic Solvents
Authors: Genio Frances Abygail F. , Paderes Monissa C. 
Published: August 2021

AbstractIn this study, bis‐urea derivatives were found to be effective supramolecular gelators in cosmetic solvents. The structural details of the gels which showed different aggregation patterns were obtained using scanning electron microscopy (SEM) and atomic force microscopy (AFM). The difference in the network formation of the gels suggests dependence of the self‐assembly process in the solvent and structure of the gelator. Oscillatory measurements demonstrated the elastic and solid‐like behavior of the gels, with storage modulus (G’) greater than the loss modulus (G”) at the linear viscoelastic region. The imaging and rheological analyses along with the gelation test results, indicate that the nanostructural framework and stability of the gels were also influenced by solvophobic interactions. The self‐assembling behavior of bis‐urea compounds via hydrogen bonding was qualitatively assessed by Fourier transform infrared (FTIR) spectroscopy. The organogels discussed in this study can be further explored and their properties tuned for potential use in commercial cosmetic formulations.
RNA–ligand molecular docking: Advances and challenges
Authors: Zhou Yuanzhe , Jiang Yangwei , Chen Shi‐Jie 
Published: August 2021

AbstractWith rapid advances in computer algorithms and hardware, fast and accurate virtual screening has led to a drastic acceleration in selecting potent small molecules as drug candidates. Computational modeling of RNA‐small molecule interactions has become an indispensable tool for RNA‐targeted drug discovery. The current models for RNA–ligand binding have mainly focused on the docking‐and‐scoring method. Accurate docking and scoring should tackle four crucial problems: (1) conformational flexibility of ligand, (2) conformational flexibility of RNA, (3) efficient sampling of binding sites and binding poses, and (4) accurate scoring of different binding modes. Moreover, compared with the problem of protein–ligand docking, predicting ligand binding to RNA, a negatively charged polymer, is further complicated by additional effects such as metal ion effects. Thermodynamic models based on physics‐based and knowledge‐based scoring functions have shown highly encouraging success in predicting ligand binding poses and binding affinities. Recently, kinetic models for ligand binding have further suggested that including dissociation kinetics (residence time) in ligand docking would result in improved performance in estimatingin vivodrug efficacy. More recently, the rise of deep‐learning approaches has led to new tools for predicting RNA‐small molecule binding. In this review, we present an overview of the recently developed computational methods for RNA–ligand docking and their advantages and disadvantages.This article is categorized under:Structure and Mechanism > Computational Biochemistry and Biophysics
Paul Lorenzens Weg von der Mathematik zur Philosophie - Persönliche Erinnerungen
Authors: Lorenz Kuno 
Published: August 2021

AbstractEs gibt mittlerweile schon zahlreiche, auf gründlichen Recherchen und großenteils auch auf persönlichen Begegnungen beruhende Arbeiten zu den Stadien im Lebensweg Paul Lorenzens.
Conclusions
Authors: Hilsen Anne Inga , Olsen Dorothy Sutherland 
Published: August 2021

AbstractWe will discuss how the concept of the wise worker can be used in the workplace and how a focus on late career competence can be of value to employers, employees and policymakers. At the same time, it is important to acknowledge that age alone is not enough to ensure wisdom. We will set out some conditions to understanding and using the concept of the wise worker.
New physics from oscillations at the DUNE near detector, and the role of systematic uncertainties
Authors: Coloma Pilar , López-Pavón Jacobo , Rosauro-Alcaraz Salvador , Urrea Salvador 
Published: August 2021

Abstract
We study the capabilities of the DUNE near detector to probe deviations from unitarity of the leptonic mixing matrix, the 3+1 sterile formalism and Non-Standard Interactions affecting neutrino production and detection. We clarify the relation and possible mappings among the three formalisms at short-baseline experiments, and we add to current analyses in the literature the study of the νμ→ ντ appearance channel. We study in detail the impact of spectral uncertainties on the sensitivity to new physics using the DUNE near detector, which has been widely overlooked in the literature. Our analysis shows that this plays an important role on the results and, in particular, that it can lead to a strong reduction in the sensitivity to sterile neutrinos from νμ→ νe transitions, by more than two orders of magnitude. This stresses the importance of a joint experimental and theoretical effort to improve our understanding of neutrino nucleus cross sections, as well as hadron production uncertainties and beam focusing effects. Nevertheless, even with our conservative and more realistic implementation of systematic uncertainties, we find that an improvement over current bounds in the new physics frameworks considered is generally expected if spectral uncertainties are below the 5% level.
Emergent geometry through quantum entanglement in Matrix theories
Authors: Gray Cameron , Sahakian Vatche , Warfield William 
Published: August 2021

Abstract
In the setting of the Berenstein-Maldacena-Nastase Matrix theory, dual to light-cone M-theory in a PP-wave background, we compute the Von Neumann entanglement entropy between a probe giant graviton and a source. We demonstrate that this entanglement entropy is directly and generally related to the local tidal acceleration experienced by the probe. This establishes a new map between local spacetime geometry and quantum entanglement, suggesting a mechanism through which geometry emerges from Matrix quantum mechanics. We extend this setting to light-cone M-theory in flat space, or the Banks-Fischler-Shenker-Susskind Matrix model, and we conjecture a new general relation between a certain measure of entanglement in Matrix theories and local spacetime geometry. The relation involves a ‘c-tensor’ that measures the evolution of local transverse area and relates to the local energy-momentum tensor measured by a probe.
Axion/hidden-photon dark matter conversion into condensed matter axion
Authors: Chigusa So , Moroi Takeo , Nakayama Kazunori 
Published: August 2021

Abstract
The QCD axion or axion-like particles are candidates of dark matter of the universe. On the other hand, axion-like excitations exist in certain condensed matter systems, which implies that there can be interactions of dark matter particles with condensed matter axions. We discuss the relationship between the condensed matter axion and a collective spin-wave excitation in an anti-ferromagnetic insulator at the quantum level. The conversion rate of the light dark matter, such as the elementary particle axion or hidden photon, into the condensed matter axion is estimated for the discovery of the dark matter signals.
Babai’s conjecture for high-rank classical groups with random generators
Authors: Eberhard Sean , Jezernik Urban 
Published: August 2021

AbstractLet $$G = {\text {SCl}}_n(q)$$

G
=

SCl
n

(
q
)

be a quasisimple classical group with n large, and let $$x_1, \ldots , x_k \in G$$

x
1

,
…
,

x
k

∈
G

be random, where $$k \ge q^C$$

k
≥

q
C

. We show that the diameter of the resulting Cayley graph is bounded by $$q^2 n^{O(1)}$$

q
2

n

O
(
1
)

with probability $$1 - o(1)$$

1
-
o
(
1
)

. In the particular case $$G = {\text {SL}}_n(p)$$

G
=

SL
n

(
p
)

with p a prime of bounded size, we show that the same holds for $$k = 3$$

k
=
3

.
A safety study of laparoscopic single-anastomosis duodeno-ileal bypass with gastric plication (SADI-GP) in the management of morbid obesity
Authors: Balint Istvan Bence , Csaszar Ferenc , Orban Lajos , Radics Peter , Farics Akos , Manfai Gergo , Hari Veronika , Javor Rebeka 
Published: August 2021

Abstract
Background
Bariatric surgery is more effective in the management of morbid obesity and related comorbidities than is conservative therapy. Pylorus-preserving single-anastomosis duodeno-ileal bypass with sleeve gastrectomy (SADI-SG) is a modified duodenal switch technique. Gastric plication (GP) is an alternate to SG.

Methods
Morbidly obese (BMI of > 40, or > 35 in the presence of diabetes or prediabetes) patients were recruited and operated on to perform SADI with GP. Complications related to surgery were recorded to assess the feasibility of the procedure. Weight-loss outcomes were analysed to determine efficacy. Minnesota Multiphasic Personality Inventory 2 (MMPI-2) was recorded after 1 year of follow-up, and test scales were used to describe physiological phenomena.

Results
Seventeen middle-aged (mean: 40 years) patients were involved in our study; 15 of them were females. The mean duration of surgery was 205 min. There were no complications of conversion, death, bleeding, VTE or 30-day readmission to hospital. We did experience CD4a (pulmonary insufficiency due to chronic lung disease) and a CD3b (anastomosis leakage treated laparoscopically) complications. Vomiting occurred in three cases (CD1). Obesity-related comorbidities showed favourable resolution rates (77.8% for hypertension, 81.2% for dyslipidaemia, 100% for diabetes at the 1-year follow-up). Weight-loss outcomes were favourable (53.20 EWL%, and 35.58 TWL% at 1-year follow-up). Greater weight loss caused significantly higher levels of Depression (t(13.958) =  − 2.373; p = 0.00; p < 0.05) and Low Positive Emotions (t(13.301) =  − 2.954; p = 0.00; p < 0.05) and Introversion/Low Positive Emotionality (t(13.408) =  − 1.914; p = 0.02; p < 0.05) in MMPI-2 data.

Conclusion
According to our safety study, SADI-GP is a promising malabsorptive procedure, but a long-term high-volume case series or a randomised controlled trial is necessary to evaluate complication rates and weight-loss outcomes. Emotional dysregulation is common among bariatric surgery patients according to personality inventory data; therefore, psychological follow-up and psychotherapeutic support are necessary for weight-loss maintenance.
Mathematical political districting taking care of minority groups
Authors: Arredondo Verónica , Martínez-Panero Miguel , Peña Teresa , Ricca Federica 
Published: August 2021

AbstractPolitical districting (PD) is a wide studied topic in the literature since the 60s. It typically requires a multi-criteria approach, and mathematical programs are frequently suggested to model the many aspects of this difficult problem. This implies that exact models cannot be solved to optimality when the size of the territory is too large. In spite of this, an exact formulation can also be exploited in a heuristic framework to find at least a sub-optimal solution for large size problem instances. We study the design of electoral districts in Mexico, where the population is characterized by the presence of minority groups (“indigenous community”) who have a special right to be represented in the Parliament. For this, the Mexican electoral law prescribes that a fixed number of districts must be designed to support the representation of the indigenous community. We formulate mixed integer linear programs (MILP) following these two principles, but also including the basic PD criteria of contiguity and population balance. The district map is obtained in two stages: first we produce the fixed number of indigenous districts established by the Law; then we complete the district map by forming the non-indigenous districts. This two-phase approach has two advantages: a dedicated objective function can be formulated in Phase 1 to form indigenous districts at best; in the second phase the instance size is reduced (both in the number of territorial units and in the number of districts) so that the computational effort to solve the problem is reduced as well. We test our procedure on the territory of Chiapas in Mexico and on some fictitious problem instances in which the territory is represented by a grid graph. We also compare our district map with the Institutional one currently adopted in Chiapas.
A day at the races
Authors: Losada David E. , Elsweiler David , Harvey Morgan , Trattner Christoph 
Published: August 2021

AbstractTwo major barriers to conducting user studies are the costs involved in recruiting participants and researcher time in performing studies. Typical solutions are to study convenience samples or design studies that can be deployed on crowd-sourcing platforms. Both solutions have benefits but also drawbacks. Even in cases where these approaches make sense, it is still reasonable to ask whether we are using our resources – participants’ and our time – efficiently and whether we can do better. Typically user studies compare randomly-assigned experimental conditions, such that a uniform number of opportunities are assigned to each condition. This sampling approach, as has been demonstrated in clinical trials, is sub-optimal. The goal of many Information Retrieval (IR) user studies is to determine which strategy (e.g., behaviour or system) performs the best. In such a setup, it is not wise to waste participant and researcher time and money on conditions that are obviously inferior. In this work we explore whether Best Arm Identification (BAI) algorithms provide a natural solution to this problem. BAI methods are a class of Multi-armed Bandits (MABs) where the only goal is to output a recommended arm and the algorithms are evaluated by the average payoff of the recommended arm. Using three datasets associated with previously published IR-related user studies and a series of simulations, we test the extent to which the cost required to run user studies can be reduced by employing BAI methods. Our results suggest that some BAI instances (racing algorithms) are promising devices to reduce the cost of user studies. One of the racing algorithms studied, Hoeffding, holds particular promise. This algorithm offered consistent savings across both the real and simulated data sets and only extremely rarely returned a result inconsistent with the result of the full trial. We believe the results can have an important impact on the way research is performed in this field. The results show that the conditions assigned to participants could be dynamically changed, automatically, to make efficient use of participant and experimenter time.
Comparison of the electrical conductivity of bulk and film Ce1–xZrxO2–δ in oxygen-depleted atmospheres at high temperatures
Authors: Kogut Iurii , Steiner Carsten , Wulfmeier Hendrik , Wollbrink Alexander , Hagen Gunter , Moos Ralf , Fritze Holger 
Published: August 2021

AbstractFeaturing high levels of achievable oxygen non-stoichiometry δ, Ce1−xZrxO2−δ solid solutions (CZO) are crucial for application as oxygen storage materials in, for example, automotive three-way catalytic converters (TWC). The use of CZO in form of films combined with simple manufacturing methods is beneficial in view of device miniaturization and reducing of TWC manufacturing costs. In this study, a comparative microstructural and electrochemical characterization of film and conventional bulk CZO is performed using X-ray diffractometry, scanning electron microscopy, and impedance spectroscopy. The films were composed of grains with dimensions of 100 nm or less, and the bulk samples had about 1 µm large grains. The electrical behavior of nanostructured films and coarse-grained bulk CZO (x > 0) was qualitatively similar at high temperatures and under reducing atmospheres. This is explained by dominating effect of Zr addition, which masks microstructural effects on electrical conductivity, enhances the reducibility, and favors strongly electronic conductivity of CZO at temperatures even 200 K lower than those for pure ceria. The nanostructured CeO2 films had much higher electrical conductivity with different trends in dependence on temperature and reducing atmospheres than their bulk counterparts. For the latter, the conductivity was dominantly electronic, and microstructural effects were significant at T < 700 °C. Nanostructural peculiarities of CeO2 films are assumed to induce their more pronounced ionic conduction at medium oxygen partial pressures and relatively low temperatures. The defect interactions in bulk and film CZO under reducing conditions are discussed in the framework of conventional defect models for ceria.