bluuebunny/crossref_metadata_2025_split huggingface dataset:
Can simple ‘molecular’ corrections outperform projector augmented‐wave density functional theory in the prediction of 35Cl electric field gradient tensor parameters for chlorine‐containing crystalline systems?
Authors: Widdifield Cory M. , Zakeri Fatemeh 
Published: November 2023

AbstractMany‐body expansion (MBE) fragment approaches have been applied to accurately compute nuclear magnetic resonance (NMR) parameters in crystalline systems. Recent examples demonstrate that electric field gradient (EFG) tensor parameters can be accurately calculated for 14N and 17O. A key additional development is the simple molecular correction (SMC) approach, which uses two one‐body fragment (i.e., isolated molecule) calculations to adjust NMR parameter values established using ‘benchmark’ projector augmented‐wave (PAW) density functional theory (DFT) values. Here, we apply a SMC using the hybrid PBE0 exchange‐correlation (XC) functional to see if this can improve the accuracy of calculated 35Cl EFG tensor parameters. We selected eight organic and two inorganic crystal structures and considered 15 chlorine sites. We find that this SMC improves the accuracy of computed values for both the 35Cl quadrupolar coupling constant (CQ) and the asymmetry parameter (
) by approximately 30% compared with benchmark PAW DFT values. We also assessed a SMC that offers local improvements not only in terms of the quality of the XC functional but simultaneously in the quality of the description of relativistic effects via the inclusion of spin–orbit effects. As the inorganic systems considered contain heavy atoms bonded to the chlorine atoms, we find further improvements in the accuracy of calculated 35Cl EFG tensor parameters when both a hybrid functional and spin–orbit effects are included in the SMC. On the contrary, for chlorine‐containing organics, the inclusion of spin–orbit relativistic effects using a SMC does not improve the accuracy of computed 35Cl EFG tensor parameters.
A survivable variant of the ring star problem
Authors: Khamphousone Julien , Castaño Fabian , Rossi André , Toubaline Sonia 
Published: November 2023

AbstractThe Ring Star Problem consists in selecting a subset of nodes called hubs including the depot and linking them with a cycle, the remaining nodes being connected to exactly one hub, at minimum cost. We study a survivable variant of the Ring Star Problem where at most one node in a given subset of so‐called uncertain nodes can fail if selected as a hub. We model this problem as an Integer Linear Program (ILP), that is also addressed with a Branch‐and‐Benders‐cut decomposition. The Benders subproblem is turned into a linear program with the addition of new inequalities that are shown to be facet‐defining, and several enhancements to both the ILP and Branch‐and‐Benders‐cut algorithm are also presented. Both approaches are compared on the basis of extensive numerical experiments that bring the following conclusions. First, the survivable variant is shown to be much harder than the original Ring Star Problem, and the extra cost induced by survivability is significant. Second, the ILP formulation tends to produce tighter lower bounds but memory issues are frequent for large instances. Finally, the Branch‐and‐Benders‐cut algorithm returns feasible solutions that are often of better quality than those produced by ILP, and is less frequently subjected to memory issues on the considered set of instances.
Measuring change within next‐generation agricultural and natural resources professionals
Authors: Speth Carol , Ramirez Salvador , Ibach Rachel , Lee Donald , Sandall Leah , Mamo Martha , Keshwani Jennifer , Lambe David , Matkin Gina , Schacht Walter 
Published: November 2023

AbstractA dynamic and diverse workforce of agricultural professionals and scientists is needed to develop sustainable and innovative solutions for the challenges of food production for a growing population under the threat of climate extremes. One path to developing workforce talent is through summer research and extension experiences. The Applied Plant Systems (APS) Research and Extension Experiences for Undergraduates (REEUs) program provided 23 undergraduates a pathway to work with agricultural science, technology, engineering, and mathematics through plant and soil sciences research and extension programs. To develop the professional skills of interns and guide self‐reflection, weekly Think Tank Sessions were organized to focus on teamwork, time management, decision‐making, and systems thinking. To assess variation in the students’ approach to their work, the Approaches and Study Skills Inventory for Students (ASSIST) was incorporated into program evaluation. Using a pre–post design, students’ agreement with statements reflecting a deep, strategic, or surface approach to their work was measured. T‐tests revealed significant increases in mean scores for subscales measuring Deep Approach, one subscale measuring Strategic Approach, and the subscale measuring fear of failure to reflect the Surface Approach. Increased fear of failure scores may be explained by new experiences working with research, peers, and mentors. Eight of 23 students who participated in a follow‐up survey after the conclusion of the program reported increased knowledge of agricultural careers. Results provided evidence that the APS experience increased student confidence in facing challenges that require deeper and strategic thinking and elevated their attention to monitoring the effectiveness of their decisions and skills.
To innovate or not—Exploring individual antecedents of innovative thinking among Indian bureaucrats
Authors: Balasubramanian Girish , Kakani Ram Kumar , Danish Mohd Shadab 
Published: November 2023

AbstractOne way for a developing country to quickly meet the socio‐economic standards of the developed world is to seamlessly integrate science and technology in prudent public policymaking that enables such standards. We study the antecedents of innovative thinking among public administrators through the ordered logit model. Data was collected from 218 public administrative leaders. Innovative thinking as a competency is not gendered. Age and the education background seem to affect innovative thinking marginally. We contribute to cementing our understanding of the individual‐level antecedents affecting innovation as a competency for a complex context like India. Practical and policy implications of our findings include recruiting relatively young officers into service and providing foundational training or courses to officers from arts and law backgrounds, as they seemed to have slightly lower levels of innovative thinking.
Superior strength in the 3D‐printed polyether‐ether‐ketone composites reinforced by annealing and carbon fibers
Authors: Hu Zhonglue , Chen Wei , Ye Xin , Ding Jietai , Luo Xinying , Wang Sisi , Ou Yuhui , Zhang Yakuang , Li Xiping 
Published: November 2023

AbstractThe light‐weight, high‐strength polyether‐ether‐ketone (PEEK) shows great potential for weight‐sensitive, load‐bearing applications. The adoption of PEEK in those applications has been accelerated by the recently emerged three‐dimensional printing (3D‐printing) technique. However, achieving high strength in the 3D‐printed PEEK is still challenging. In this study, the mechanical strength of the 3D‐printed PEEK is jointly reinforced with high‐loading carbon fibers (CFs) and annealing treatment. The PEEK‐CF composite filaments containing three different CF contents, ranging between 5 and 15 wt%, are first prepared in‐house and subsequently printed into specimens. Both the tensile and flexural tests show that the composite containing 10 wt% CF exhibits the highest strength, reaching 114.7 and 139.2 MPa, respectively, the tensile strength of which amounts to a 35% increase from the unfilled counterpart. The annealing treatment on the printed samples further increases the strength of the composite both at room temperature and high‐temperature. After annealing, the tensile strength of the 3D‐printed PEEK‐CF composite reaches 131.5 MPa at room temperature and over 60 MPa at 200°C. The results from this study can spur new insights into design advanced polymer composites with outstanding mechanical properties.Highlights
Custom‐made PEEK‐CF composite filaments with high CF content, up to 15 wt%
3D‐printed PEEK‐CF composites exhibit very high tensile strength, reaching 115 MPa.
The annealing treatment further strengthens the printed composite, up to 131 MPa.
The jointly strengthened PEEK‐CF composite remains strong at elevated temperatures.
Preparation and properties of mesoporous SiO2/polyimide composite films
Authors: Cui Xue , Zheng Rong‐rong , Wang Jing‐ying , Chen Shu‐wu , Yu Yang , Guo Li‐ying , Wang Cheng , Wang Li‐yan , Ruan Xuehua 
Published: November 2023

AbstractAlthough polyimide films have a low dielectric constant, with the advent of the 5G era, the dielectric properties of the material are required to be further improved. Therein, we prepared controlled hollow mesoporous SiO2 nanomicrospheres by the hard template method to make mesoporous low dielectric polyimide films. The composite membrane exhibits better thermal stability, mechanical properties, and hydrophobicity compared to the pure membrane. Hollow mesoporous SiO2 dispersed in polyimide can reduce the inhomogeneity of charge distribution between molecules and reduce the interaction between polar chemical bonds and aromatic rings, thus improving the dielectric properties of the whole film. The minimum dielectric constant of the composite films was 2.80 when the hollow mesoporous SiO2 was added at 1.0%. These results fully indicate that the addition of hollow mesoporous SiO2 is beneficial to the multifaceted performance of the polyimide films.Highlights
Preparation of hollow mesoporous SiO2 microspheres by using different polystyrene microsphere solutions and TEOS ratios.
Synthesis of composite films with different contents of hollow mesoporous SiO2 as functional fillers.
The effect of hollow mesoporous SiO2 content on the mechanical properties and thermal stability of PI composite films was investigated.
Addition of hollow mesoporous SiO2 reduces the dielectric constant of polyimide composite films.
A two‐stage analysis for the role of fiber size in terms of length distribution on the performance under accelerated weathering tests of oil palm empty fruit bunch fiber‐reinforced vinyl acrylic composites
Authors: Aguilar Alex Darío , Tenemaza Katherine , Valle Vladimir , Bastidas‐Caldes Carlos , Almeida‐Naranjo Cristina E. , Gutiérrez Paola 
Published: November 2023

AbstractThe performance of natural fiber‐reinforced polymer composites (NFRPCs) can be markedly affected by fiber length, to the extent that a sole mean value and standard deviation fail to accurately represent its overall dispersion. Hence, measuring the variability of fiber length is crucial to comprehend its influence on the properties of the resulting composites. Unfortunately, few studies have been conducted on this topic. This work consisted of two research stages: the first related to the effect of both fiber length distribution and processing temperature on the properties of oil palm empty fruit bunch (OPEFB) fiber‐reinforced vinyl acrylic composites, while the second stage analyzed the influence of the fiber length distribution on the material performance under accelerated weathering tests. Broadly, composites were characterized by tensile mechanical testing, optical microscopy and SEM, FTIR spectroscopy, TGA, and microbiological analysis. The key results showed that processing the material at temperatures surpassing 75°C did not lead to a homogenous phase between the components, rendering it unworthy of consideration. Furthermore, composites containing the longest OPEFB fibers exhibited the lowest elongation‐at‐break values. Regarding the incidence of aging treatments, pronounced effects were observed in those composites exposed to UV radiation and salt fog. In detail, the elongation at break decreased by up to 34%, while the tensile strength increased by up to 1 MPa, and Young's modulus rose by up to 17%. Finally, two fungal genera, Fusarium sp. and Rhizophydium sp., were identified on the OPEFB fibers; nevertheless, no fungal growth was observed on the composites.Highlights
Natural reinforcement/filler size measured as fiber length distribution.
Effect of fiber length distribution on composite performance.
Composite performance after accelerated weathering tests.
Bidirectional temporal associations between sleep and affect and cognitive symptoms among community‐dwelling stroke survivors: An ecological momentary assessment study
Authors: Lau Stephen C. L. , Hall Martica L. , Terhorst Lauren , Skidmore Elizabeth R. 
Published: November 2023

AbstractIntroductionSleep plays a critical role in daily functioning and stroke recovery but receives little attention in stroke rehabilitation. Sleep disturbances are linked to affective and cognitive impairments, but temporal associations between sleep and affect and cognitive symptoms are less clear. Understanding these temporal associations may inform new directions in intervention and prevention to support continued stroke recovery.ObjectiveTo examine the bidirectional temporal associations between sleep and affect and cognitive symptoms among community‐dwelling stroke survivors.DesignA secondary analysis of a longitudinal observational study involving 7 days of ecological momentary assessment (EMA), during which participants completed eight EMA surveys and a sleep diary per day. Multilevel modeling was used to analyze data.SettingCommunity.ParticipantsCommunity‐dwelling stroke survivors (N = 40).InterventionsNot applicable.Main Outcome MeasuresEMA measures of depressed affect, cheerful affect, and cognitive symptoms. Sleep quality and duration as measured using a sleep diary.ResultsBetween‐person sleep quality was negatively associated with next‐day depressed affect (B = −.16; p = .028) and positively associated with next‐day cheerful affect (B = .63; p < .001). Inversely, between‐person depressed affect was negatively associated with next night sleep quality (B = −.77; p = .015), and vice versa for cheerful affect (between‐person: B = .45; p < .001; within‐person: B = .09; p = .008). Long sleep (>9 hours) was positively associated with next‐day cognitive symptoms (B = .13; p = .002), whereas cognitive symptoms were associated with a higher odds of long sleep the following night (odds ratio [OR] = 0.25; p = .047).ConclusionsThis study identified the bidirectional associations of sleep with affect and cognitive symptoms in the context of the everyday life of stroke survivors. The findings suggest that interventions addressing sleep quality and duration may impact affect and cognitive symptoms, and vice versa.
Fate and transport analysis of a Dowtherm–A chemical release event
Authors: Abugazleh Kotaiba , Ali Hashim , Jeong Kwangkook , Abutayeh Mohammad 
Published: November 2023

AbstractA hypothetical chemical release of Dowtherm–A into the environment was simulated using a chemodynamics code. The chemical release was assumed to come from a concentrating solar power plant adjacent to Lake Tahoe. Dowtherm–A is viscous water‐insoluble nonvolatile oil found mostly in liquid form at standard temperature and pressure; however, trace amounts slowly diffuse into the three environmental phases: air, water, and soil. It is a commercial eutectic binary mixture of diphenyl oxide and biphenyl—both are toxic and flammable. Therminol VP–1 is another commercial heat transfer oil made by Eastman that is essentially the same oil as Dowtherm–A made by Dow: same constituents at equal proportions. Therefore, the results reported in this study apply to both fluids. Solar thermal power generation represents a clean source of energy that almost uses no fossil fuels and thus does not emit any greenhouse gases. However, the oil employed in those solar thermal power plants is dangerous and should be carefully handled to avoid leakage.
Machine learning–based integration of network features and chemical structure of compounds for SARS‐CoV‐2 drug effect analysis
Authors: Späth Julian , Wang Rui‐Sheng , Humphrey Maeve , Baumbach Jan , Loscalzo Joseph 
Published: November 2023

AbstractHigh drug development costs and the limited number of new annual drug approvals increase the need for innovative approaches for drug effect prediction. Severe acute respiratory syndrome coronavirus 2 (SARS‐CoV‐2), the cause of coronavirus disease 2019 (COVID‐19), led to a global pandemic with high morbidity and mortality. Although effective preventive measures exist, there are few effective treatments for hospitalized patients with SARS‐CoV‐2 infection. Drug repurposing and drug effect prediction are promising strategies that could shorten development time and reduce costs compared with de novo drug discovery. In this work, we present a machine learning framework to integrate a variety of target network features and physicochemical properties of compounds, and analyze their influence on the therapeutic effects for SARS‐CoV‐2 infection and on host cell cytotoxic effects. Random forest models trained on compounds with known experimental effects on SARS‐CoV‐2 infection and subsequent feature importance analysis based on Shapley values provided insights into the determinants of drug efficacy and cytotoxicity, which can be incorporated into novel drug discovery approaches. Given the complexity of molecular mechanisms of drug action and limited sample sizes, our models achieve a reasonable mean area under the receiver operating characteristic curve (ROC‐AUC) of 0.73 on an unseen validation set. To our knowledge, this is the first work to incorporate a combination of network and physicochemical features of compounds into a machine learning model to predict drug effects on SARS‐CoV‐2 infection. Our systems pharmacology–based machine learning framework can be used to classify other existing drugs for SARS‐CoV‐2 infection and can easily be adapted to drug effect prediction for future viral outbreaks.
Machine Learning based Noise Characterization and Correction on Neutral Atoms NISQ Devices
Authors: Canonici Ettore , Martina Stefano , Mengoni Riccardo , Ottaviani Daniele , Caruso Filippo 
Published: November 2023

AbstractNeutral atoms devices represent a promising technology using optical tweezers to geometrically arrange atoms and modulated laser pulses to control their quantum states. They are exploited as noisy intermediate‐scale quantum (NISQ) processors. Indeed, like all real quantum devices, they are affected by noise introducing errors in the computation. Therefore, it is important to understand and characterize the noise sources and possibly to correct them. Here, two machine‐learning based approaches are proposed respectively to estimate the noise parameters and to mitigate their effects using only measurements of the final quantum state. Our analysis is then tested on a real neutral atom platform, comparing our predictions with a priori estimated parameters. It turns out that increasing the number of atoms is less effective than using more measurements on a smaller scale. The agreement is not always good but this may be due to the limited amount of real data that are obtained from a still under development device. Finally, reinforcement learning is employed to design a pulse that mitigates the noise effects. Our machine learning‐based approach is espected to be very useful for the noise benchmarking of NISQ processors and, more in general, of real quantum technologies.
An Aniline‐Complexed Bismuth Tungstate Nanocomposite Anchored on Carbon Black as an Electrode Material for Supercapacitor Applications
Authors: Sheoran Karamveer , Devi Nishu , Alsanie Walaa F. , Siwal Samarjeet Singh , Thakur Vijay Kumar 
Published: November 2023

AbstractThe development of efficient electrode materials for supercapacitors has been a topic of extensive research. In this study, a novel electrode material composed of carbon black anchored bismuth‐tungstate‐aniline complex (Bi2(WO4)3/Aniline/CB) (BTACB) nanocomposite was synthesized for supercapacitor applications. The BTACB nanocomposite exhibited excellent electrochemical properties with a specific capacitance of 306 F/g at a current density of 1 A/g and excellent cycling stability. The improved electrochemical performance of the BTACB electrode material is attributed to the synergistic effects of the bismuth‐tungstate and aniline complex, and the conductive carbon black, which provides high surface area and good conductivity. These findings suggest that the carbon black anchored bismuth‐tungstate‐aniline complexed electrode material is a promising candidate for high‐performance supercapacitors.
Controllable Fabrication of Sn/Sb Nanodomains Improved Sb2SnO5 Anodes for Sodium Ion Batteries
Authors: Meng Fei , Chen Xiaojing , Zhou Hongjie , Zhang Baolong , Cao Jingcheng , Ge Qinglei , Ding Xuli 
Published: November 2023

AbstractEmbedding the metal phase and modifying the microstructure is an important way to improve the storage capability of Sb2SnO5 (SSO) anodes. Pertaining to sodium‐ion batteries (SIBs), we design and fabricate Sb and Sn embedding porous carbon wires (PCWs) with SSO encapsulated (SSO@Sn/Sb‐PCWs) composite as a high capability anode in this study. Not only accelerate the Na+ ions diffusion, but also augment the stress resistance and the electrochemical reaction reversibility for the multiphase composite. Furthermore, the porous structure finely increases the ions diffusion kinetics, preventing the aggregation of Sn, Sb, and SSO particles, which achieves high reversible capacity while eliminating structure damage. As a consequence, the fabricated SSO@Sn/Sb‐PCWs electrode exhibited exceptional cycling stability, maintaining a high reversible capacity of 448 mAh g−1 after 150 charge/discharge cycles, and good rate capability with current density up to 5.0 A g−1. This new composite material studied in current work could shed light for the creation of sodium ion batteries with high specific energies in the near future.
Environmentally Friendly Synthesis and Self‐Catalytic Hydrolysis of Triazole‐Modified Organosilanes for Polysiloxane Production
Authors: Aristova Vasilissa A. , Bezlepkina Kseniya A. , Klokova Kseniia S. , Ardabevskaia Sofia N. , Drozdov Fedor V. , Cherkaev Georgij V. , Milenin Sergey A. 
Published: November 2023

AbstractOrganotrialkoxysilanes are unique compounds that play an important role in modern science and industry. Their structure determines their varied use both in production and academic research. The development of the synthesis of organotrialkoxysilanes and polymers based on them, taking into account environmental realities, is an important task. In our work, we present an original approach for the preparation of organotriethoxysilanes, starting from azidoalkyltriethoxysilanes and various types of substrates containing a terminal triple bond, by the azide‐alkyne cycloaddition (CuAAC) mechanism without the use of solvents, catalyst ligands, and amines. We also found the self‐catalyzing effect of the triazole fragment resulting from the azide‐alkyne cycloaddition in the reaction of hydrolysis and condensation of alkoxy groups, which made it possible to obtain a series of silsesquioxane products only by adding water, without the use of catalysts. As a result, a new, original scheme for the preparation of organosilicon organotrialkoxysilanes of a monomeric structure with their subsequent transformation into silsesquioxane polymers under “green” conditions is built.