bluuebunny/crossref_metadata_2025 huggingface dataset:
Decoding the effect of temperatures on conformational stability and order of ligand unbound thermo sensing adenine riboswitch using molecular dynamics simulation
Authors: Das Soumi
Published: December 2024

The structure-function relationship of the riboswitch is governed mainly by two factors, ligand binding and temperature. Most of the experimental studies shed light on structural dynamics and gene regulation function of Adenine riboswitch from the aspect of ligand instead of temperature. Two unliganded Adenine riboswitch conformations (apoA and apoB) from the thermophileVibrio vulnificusdraw particular attention to the Biophysics research community due to their diverse and polymorphic structures. Ligand-free apoB Adenine riboswitch conformation is not able to interact with the ligand whereas ligand-free apoA Adenine riboswitch conformation adopts ligand-receptive form. The interconversion between apoA and apoB conformation is temperature-dependent and thermodynamically controlled. Therefore Adenine riboswitch is called a temperature sensing RNA. The molecular mechanism underlying the thermosensitivity of ligand free Adenine riboswitch is not well known. Hence it is essential to explore temperature-induced conformational dynamics of unliganded Adenine riboswitch. In this research work I make an attempt to examine conformational stability and order of apoA with respect to apoB Adenine riboswitch aptamer using conformational thermodynamics derived from all-atom molecular dynamics trajectories in the temperature range 283K-400K. The changes in conformational free energy and entropy of conformational degrees of freedom like pseudo-torsion angle ⍰ and θ are computed. RMSD, RMSF, RG, principal component analysis, hydrogen bonding interaction, and conformational thermodynamics data demonstrate that conformational stability and order of apoA with respect to apoB adenine riboswitch conformation is significant at 293K and 303K. The temperatures corresponding to the conformational order and stability of apoA adenine riboswitch with respect to apoB adenine riboswitch whole aptamer are shown in descending order 293K∼303K> 313K∼283K>373K>323K. The topological and conformational changes related to hydrogen bonding reorganization occur mostly at temperature 323K and 400K. Ligand unbound adenine riboswitch is sensitive to heat and may be inactivated at temperatures 323K and 400K.

Highlights

Molecular Dynamics Simulation of ligand unbound two different conformations of adenine riboswitch with the same sequence at different temperatures are performed.

At low temperatures (293K and 303K) the conformational stability of apoA is more pronounced compared to apoB adenine riboswitch.

Thermal stability of apoA compared to apoB adenine riboswitch is the least at 323K temperature.

At higher temperature (373K) and lower temperature (283K) apoA adenine riboswitch exerts moderate conformational stability.

The nucleotides from stem2 and junction (J1/2, J2/3) regions of adenine riboswitch contribute the most to the conformational stability and order.
An eye-tracking study on the impact of incorporating rhetorical figures in English-Chinese advertisement translation
Authors: Cui Ying , Liu Xiao
Published: December 2024

Purpose

Rhetorical figures are frequently used in English-Chinese advertisement translation, but their impact on consumers is an under-studied issue. This research aims to explore Chinese consumers’ perception of two categories of rhetorical figures in bilingual advertising, namely schemes and tropes, via an eye-tracking experiment.

Design/methodology/approach

It takes rhyme and antithesis as representative examples of schemes and takes metaphor as an example of tropes. Eighty-six native Chinese speakers with satisfactory English proficiency participated in the experiment. Thirty English slogans without rhetorical figures were selected for the experiment. Two parallel Chinese versions were prepared, one with rhetorical figures and the other without. Participants were randomly assigned to read the English version and one Chinese version.

Findings

Data analyses show that the translations with rhetorical figures generally involve higher fixation duration or count, smaller saccade amplitude and higher subjective ratings. In particular, the impact of metaphor is more prominent than that of rhymes and antitheses. Still, English texts receive higher ratings than Chinese translations except for cases where metaphors are used in translations.

Practical implications

The results suggest that incorporating rhetorical figures particularly tropes into Chinese translations is effective in increasing Chinese consumers’ attention and processing depth and to present English advertisements together with Chinese translations can be helpful for affecting their attitude.

Originality/value

It applies the eye-tracking approach to explore Chinese consumers’ perception of rhetorical figures. It provides empirical evidence for the effectiveness of tropes.
Scrutinizing informal female entrepreneurship: a systematic review and research agenda
Authors: Martins Izaias , Nunez Maria Antonia , Perez Juan P. , Villanueva Eduart
Published: December 2024

Purpose

Informal female entrepreneurship (IFE) represents a significant yet understudied dimension of economic activity globally. This research aims to conduct a systematic literature review (SLR) on IFE.

Design/methodology/approach

This SLR delves into the intricate landscape of IFE, examining scholarly contributions sourced from the Web of Science Social Sciences Citation Index database.

Findings

By synthesizing existing literature, this review sheds light on the multifaceted dynamics surrounding IFE, encompassing factors such as socioeconomic contexts, cultural influences and institutional frameworks. Moreover, this study underscores the importance of addressing the unique challenges and opportunities faced by women engaged in informal entrepreneurial activities. In doing so, it not only enriches our understanding of female entrepreneurship but also underscores the need for tailored policies and interventions to support women in these endeavours.

Originality/value

This inquiry’s relevance stems from the pivotal role that women play in informal economies, which often remain obscured by traditional economic metrics. This review contributes to the scholarly discourse by proposing a research agenda to advance knowledge and inform future investigations into this critical domain.
Evaluating the effect of making the indication field compulsory in electronic prescriptions: A pre‐post study in a hospital prescribing system
Authors: Pairman Lorna , Chin Paul , Doogue Matthew
Published: December 2024

Aims

Recording the indication for a medicine in the prescription supports communication. In May 2023, our district hospitals made the free‐text indication field in prescriptions compulsory for all medicines in the inpatient prescribing system. This study aimed to evaluate the effect of introducing a compulsory indication field in an inpatient prescribing system.

Methods

Text in the indication field was manually classified as an indication, ‘other text’, ‘rubbish text’, ‘to be determined’ and ‘blank’. Prescribing data were extracted from the district data warehouse. The change in proportion of prescriptions with an indication was compared for 8 weeks after introduction of a compulsory indication field to an equivalent 8 weeks in 2022. Secondary outcomes included medication cessation and indication recording before discharge.

Results

We analysed 81 634 prescriptions before and 82 726 after indications were made compulsory. The proportion of prescriptions with an indication increased from 29.2% to 75.6%. ‘Rubbish text’ increased from 0% to 2.3%, ‘other text’ from 2.5% to 14.7%, and ‘to be determined’ from 0.0% to 6.6%. Of 5557 prescriptions with ‘to be determined’ initially, 18.1% were ceased and 2.7% had an indication before discharge.

Conclusions

After making the prescription indication field compulsory, the proportion of medicines with an indication increased from 29% to 76%, with only a small increase in ‘rubbish text’. Following the system change, the quality of information recording improved but there was no change in medicine use. Compulsory fields should be combined with improvements in other components of care to improve medicine use.
USP33 Regulates DNA Damage Response and Carcinogenesis Through Deubiquitylating and Stabilising p53
Authors: Zhu Yuqi , Chen Zixiang , Niu Kaifeng , Li Mengge , Deng Yuchun , Zhang Ji , Wei Di , Wang Jiaqi , Zhao YongLiang
Published: December 2024

The de‐ubiquitinase USP33 has been shown to possess either tumour‐promoting or inhibitory effect on human cancer cells. However, all these findings are mainly based on in vitro cell culture models, and the in vivo evidence, which is more plausible to digest the functional role of USP33 in carcinogenic process, is still lacking. Here, we demonstrate that USP33 modulates DNA damage responses including cell cycle arrest and apoptosis induction through associating with p53. It directly interacts with p53 to mediate its de‐ubiquitination and further  stabilisation under DNA damage condition. Depletion of USP33 induces an enhanced level of p53 ubiquitination, which de‐stabilises p53 protein leading to impaired DNA damage responses. Furthermore, USP33 silencing shows either promoted or inhibited effect on cell proliferation in human cancer cells with p53 WT and mutant background, respectively. Consistently, mice with hepatocyte‐specific USP33 knockout are more sensitive to nitrosodiethylamine (DEN)‐induced hepatocarcinogenesis compared to wild type mice. Thus, our in vitro and in vivo evidences illustrate that USP33 possesses anti‐tumour activity via regulating p53 stability and activity.
Sustainable‐collaborative scheduling of multi‐stage hybrid flowshop with heterogeneous production and transportation using a green scheduling strategy‐based NSGA‐II‐MFO algorithm
Authors: Duan Jianguo , Chen Fangrong , Feng Mengyu , Yang Mengpei , Du Yulin
Published: December 2024

The manufacturing of large metallic components typically involves cutting, welding, assembly, and machining, which consume a significant number of resources and result in substantial carbon emissions. In addition, there is a wide variety of intermediate parts in the production process, which is prone to the problem of kitting and long waiting times. The traditional single‐stage scheduling made it difficult to achieve overall production optimization. Furthermore, due to the large size of the workpiece, transportation equipment also consumes a significant amount of energy and generates carbon emissions during transportation. In heterogeneous hybrid flowshop, there is significant potential for optimizing the collaborative scheduling between processing machines and transportation equipment as well as between different transportation devices. This study presents a green scheduling model that considers the optimization of both the maximum makespan and the carbon emissions generated by the processing machines and transport equipment. The model also takes into account the idle state of the processing machines to further reduce carbon emissions. A green scheduling strategy is proposed to solve this model, along with an enhanced NSGA‐III (Non‐Dominated Sorting Genetic Algorithm III) that integrates the Moth‐Flame Optimization algorithm. Additionally, 15 arithmetic examples are provided to illustrate the manufacturing process of large metallic components of different scales. The effectiveness of the proposed algorithm is demonstrated through comparisons with commonly used intelligent optimization algorithms and non‐collaborative scheduling. The findings highlight the efficacy of collaborative scheduling in the heterogeneous multi‐stage hybrid flowshop for large metallic components, resulting in reduced manufacturing time and carbon emissions.
Barriers and Facilitators to Age‐Friendly Health Care: A Scoping Review
Authors: Xu Danni , Xu Suyi , Zheng Kexin , Zhang Meiyun
Published: December 2024

Aims

As the global population ages, older adults are increasingly experiencing more complex health problems, resulting in an increase in the prevalence of prolonged hospitalisation. This study aimed to explore the barriers and facilitators to age‐friendly health care.

Design

Scoping review.

Data Sources

A systematic search was performed from 2004 to 2024 in the following eight electronic databases: PubMed, Cochrane Library, Web of Science, EBSCOhost, China National Knowledge Infrastructure, Chinese Biomedical Literature Database, China Science and Technology Journal Database and WanFang. A manual search was conducted through the references of the included papers and related publications.

Review Methods

This review utilised the scoping review methodology framework proposed by Arksey and O'Malley. Studies were screened and extracted independently by two reviewers using a standardised form. Thematic synthesis was used to summarise data. The PRISMA‐ScR Checklist was also used.

Results

Thirty‐seven studies were included. The following six themes were identified: (1) communication and services; (2) facilities and environment; (3) leadership and policy; (4) information management and investment; (5) education and training and (6) multidisciplinary resources.

Conclusion

Several barriers and facilitators to age‐friendly health care have been reported. Communication and service issues are critical to age‐friendly care both in developed and developing countries. Understanding modifiable barriers and facilitators is essential to addressing these factors and promoting evidence‐based care for older individuals.

Impact

With the rapid growth of ageing populations worldwide, hospitals need to adapt to ensure age‐friendly health care for older patients, and this review provides insights on barriers and facilitators to age‐friendly health care. To this end, the review is designed to stimulate global discussions among hospital leaders, clinicians and staff; policymakers and researchers to improve care for patients as they age.

Patient or Public Contribution

No patient or public contribution.
Multiple Trait Bayesian Analysis of Partitioned Genetic Trends Accounting for Uncertainty in Genetic Parameters. An Example With the Pirenaica and Rubia Gallega Beef Cattle Breeds
Authors: López‐Carbonell David , Legarra Andrés , Altarriba Juan , Hervás‐Rivero Carlos , Sánchez‐Díaz Manuel , Varona Luis
Published: December 2024

Genetic trends are a valuable tool for analysing the efficiency of breeding programs. They are calculated by averaging the predicted breeding values for all individuals born within a specific time period. Moreover, partitioned genetic trends allow dissecting the contributions of several selection paths to overall genetic progress. These trends are based on the linear relationship between breeding values and the Mendelian sampling terms of ancestors, enabling genetic trends to be split into contributions from different categories of individuals. However, (1) the use of predicted breeding values in calculating partitioned genetic trends depends on the variance components used and (2) a multiple trait analysis allows accounting for selection on correlated traits. These points are often not considered. To overcome these limitations, we present a software called “TM_TRENDS.” This software performs a Bayesian analysis of partitioned genetic trends in a multiple trait model, accounting for uncertainty in the variance components. To illustrate the capabilities of this tool, we analysed the partitioned genetic trends for five traits (Birth Weight, Weight at 210 days, Cold Carcass Weight, Carcass Conformation, and Fatness Conformation) in two Spanish beef cattle breeds, Pirenaica and Rubia Gallega. The global genetic trends showed an increase in Carcass Conformation and a decrease in Birth Weight, Weight at 210 days, Cold Carcass Weight, and Fatness Conformation. These trends were partitioned into six categories: non‐reproductive individuals, dams of females and non‐reproductive individuals, dams of sires, sires with fewer than 20 progeny, sires between 20 and 50 progeny, and sires with more than 50 progeny. The results showed that the main source of genetic progress comes from sires with more than 50 progenies, followed by dams of males. Additionally, two additional features of the Bayesian analysis are presented: the calculation of the posterior probability of the global and partitioned genetic response between two time points, and the calculation of the posterior probability of positive (or negative) genetic progress.
Neonatal estradiol and early adversity interact to modify basolateral amygdala morphology and adult behavior in female rats
Authors: Kraatz Grace , Xie Henry Tian Hao , Long Hong , Walker Claire‐Dominique
Published: December 2024

Being raised under adverse conditions during infancy and childhood represents a significant risk factor for developing later psychopathologies and dysfunctions in emotional, affective, and cognitive abilities. Depending on the type, timing, and duration of early adversity, different consequences emerge across the sexes in both human and animal models, although our understanding of the underlying interactions between sex and early life stress (ELS) is still incomplete. In this study, we used the limited bedding (LB) paradigm, a well‐described model of ELS in rat pups during the first 10 days of life, and tested whether masculinization of the female brain by neonatal injections of estradiol benzoate (EB) would recapitulate the ELS‐induced vulnerability phenotype of males on morphology of the basolateral amygdala (BLA) principal neurons and pre‐adolescent and adult behavior. Our results show that LB‐induced morphological changes in BLA neurons of weaning female rats were eliminated by EB treatment independently of early changes in estrogen receptor (ERα) expression in this region. EB treatment synergized with LB to enhance play behavior of pre‐adolescent females to levels far greater than those observed in control males. In adult offspring, LB reduced time spent in the center in males and EB tended to increase social contact time compared to normal females, but only in LB conditions. Our findings indicate that neonatal masculinization of the female brain modifies specific, but not all aspects of BLA morphology and both pre‐adolescent and adult behavior that are altered by ELS.
Global knowledge flows and the psychiatric encounter in Indonesia
Authors: Cristea Florin , Aryani Putu , Herdiyanto Yohanes K.
Published: December 2024

In this article, we examine the clinical encounters of people diagnosed with a severe mental illness (SMI). Drawing on more than 1‐year of ethnographic research and interviews in Indonesia, we show that instances of moral self‐reflection occurring in the process of acquiring and appropriating clinical insight emerge at the intersection of heterogeneous discursive regimes. When biomedical notions of health and illness dominate these discourses, they reimagine pre‐existing notions about spirituality and religion. Furthermore, consenting to psychiatric notions of health and illness can create common ground and a sense of shared experience, leading to grassroots movements for the empowerment of the mentally ill, self‐help groups, and other support structures. At the same time, these processes can increase uncertainty and be generative of a culture of blame, as individuals are caught in overlapping and at times contradictory moral systems that each have the potential to strip patients of their moral status.
Analysis of bb0556 Expression and Its Role During Borrelia burgdorferi Mammalian Infection
Authors: George Sierra , Waldron Connor , Thompson Christina , Ouyang Zhiming
Published: December 2024

In Borrelia burgdorferi, BB0556 was annotated as a conserved hypothetical protein. We herein investigated gene expression and the importance of this protein during infection. Our data support that bb0556 forms an operon with five other genes. A transcriptional start site and the associated σ70‐type promoter were identified in the sequences upstream of bb0554, and luciferase reporter assays indicated that this promoter is functional in B. burgdorferi. Furthermore, the sequences upstream of bb0556 contain an internal promoter to drive gene expression. bb0556 expression was affected by various environmental factors such as changes in temperature, pH, and cell density when B. burgdorferi was grown in vitro. Surprisingly, significant differences were observed for bb0556 expression between B. burgdorferi strains B31‐A3 and CE162, likely due to the different cis‐ and trans‐acting factors in these strains. Moreover, bb0556 was found to be highly expressed by B. burgdorferi in infected mice tissues, suggesting that this gene plays an important role during animal infection. To test this hypothesis, we generated a bb0556 deletion mutant in a virulent bioluminescent B. burgdorferi strain. The mutant grew normally in the medium and displayed no defect in the resistance to environmental stresses such as reactive oxygen species, reactive nitrogen species, and osmotic stress. However, when the infectivity was compared between the mutant and its parental strain using in vivo bioluminescence imaging as well as analyses of spirochete recovery and bacterial burdens in animal tissues, our data showed that, contrary to the parental strain, the mutant was unable to infect mice. Complementation of bb0556 in cis fully restored the infectious phenotype to wild‐type levels. Taken together, our study demonstrates that the hypothetical protein BB0556 is a novel virulence factor essential for B. burgdorferi mammalian infection.
Impact of child summertime obesity interventions on body mass index and weight‐related behaviors: A systematic review and meta‐analysis
Authors: Zeraattalab‐Motlagh Sheida , Syau Evelyn , Dadabhoy Hafza , Hardin Allie L. , Musaad Salma M. A. , Park Rebekah Julie , Baranowski Tom , Thompson Debbe , Moreno Jennette P.
Published: December 2024

Introduction

Obesity during childhood is a critical public health issue. The summer break from school is a time when children are prone to accelerated weight gain. We aimed to investigate how obesity prevention or treatment programs implemented over the summer affect anthropometric measures or weight‐related behaviors.

Methods

Published studies examining the impact of obesity prevention/treatment interventions targeting the summer with anthropometric or weight‐related behaviors in children (5–18 years old) were identified using systematic searches of Medline, Cochrane, Scopus, CINAHL, PsycINFO, and EMBASE until April 2024. The summarized effect estimate was computed by applying the random‐effects approach. The evidence certainty was assessed using GRADE.

Results

Forty‐seven studies were identified for inclusion. The majority of studies identified focused on physical activity and dietary habits. Only six studies that examined the effects of prevention interventions on weight, body mass index (BMI), and waist circumference (WC) were meta‐analyzed. There was no evidence that prevention interventions impacted children's weight, BMI, and WC. However, most of the studies included in the systematic review indicated beneficial effects of interventions for anthropometric measures.

Conclusion

There was no evidence that summertime obesity interventions targeting physical activity and dietary intake were effective in the prevention of obesity in children.
Estimates for smooth Weyl sums on minor arcs
Authors: Brüdern Jörg , Wooley Trevor D.
Published: December 2024

We provide new estimates for smooth Weyl sums on minor arcs and explore their consequences for the distribution of the fractional parts of . In particular, when and is defined via the relation , then for all large numbers there is an integer with for which .
La Compañía de Jesús en Colombia, 1924-2024 : una historia a varias voces
Authors:   Pontificia Universidad Javeriana, Cortés Guerrero Jose David
Published: December 2024

Los jesuitas fueron expulsados tres veces del actual territorio de Colombia y regresaron al país para establecerse definitivamente en 1884, amparados, en parte, por el proyecto conservador denominado La Regeneración. Este libro explora su aporte en la educación y en las áreas sociales desde ese momento hasta nuestros días. Los jesuitas han contribuido a la formación de la sociedad colombiana en las ciencias humanas con sus colegios en Bogotá, Medellín, Pasto, Bucaramanga, Barranquilla, Cali y Manizales y con la Pontificia Universidad Javeriana de Bogotá y Cali; y al campo científico, con instituciones como el Hospital Universitario San Ignacio y el Instituto Geofísico de los Andes Colombianos. En el ámbito social, son significativas sus acciones en la fundación y organización de barrios para obreros, como el San Francisco Javier en Bogotá, y de los Círculos de Obreros de Bogotá y Cartagena. Asimismo, es de resaltar la creación de la Fundación Social, la Acción Católica y el sindicalismo católico de la Unión de Trabajadores de Colombia (UTC). Por su parte, es sobresaliente el trabajo con las misiones, especialmente la del Magdalena Medio, y la conformación de las congregaciones marianas de Medellín y Bucaramanga, las de la Buena Muerte y la Fundación Carlos González en los barrios Olaya y Quiroga de Bogotá. Con respecto a la investigación en la década de los setenta, los jesuitas son pioneros en la creación del Centro de Investigación y Educación Popular (Cinep), el Instituto Mayor Campesino de Buga, el Instituto de Ciencias Sociales en Cali y el movimiento de Fe y Alegría. En la siguiente década, aparece el Programa por la Paz, el Servicio Jesuita a Refugiados (SJR ) y el Programa de Desarrollo y Paz del Magdalena Medio. Tras el recorrido por un siglo de historia de los jesuitas en Colombia, es posible afirmar que el apostolado social es una apuesta fundamental de la Compañía de Jesús en el país, sin que ello implique la ausencia de divisiones y tensiones internas y algunas estigmatizaciones desde el interior y exterior de la Iglesia católica.
Coupling antigens from multiple subtypes of influenza can broaden antibody and T cell responses
Authors: Mallajosyula Vamsee , Chakraborty Saborni , Sola Elsa , Fong Ryan Furuichi , Shankar Vishnu , Gao Fei , Burrell Allison R. , Gupta Neha , Wagar Lisa E. , Mischel Paul S. , Capasso Robson , Staat Mary A. , Chien Yueh-Hsiu , Dekker Cornelia L. , Wang Taia T. , Davis Mark M.
Published: December 2024

The seasonal influenza vaccine contains strains of viruses from distinct subtypes that are grown independently and then combined. However, most individuals exhibit a more robust response to one of these strains and thus are vulnerable to infection by others. By studying a monozygotic twin cohort, we found that although prior exposure is a factor, host genetics are a stronger driver of subtype bias to influenza viral strains. We found that covalent coupling of heterologous hemagglutinin (HA) from different viral strains could largely eliminate subtype bias in an animal model and in a human tonsil organoid system. We proposed that coupling of heterologous antigens improves antibody responses across influenza strains by broadening T cell help, and we found that using this approach substantially improved the antibody response to avian influenza HA.
Bright, circularly polarized black-body radiation from twisted nanocarbon filaments
Authors: Lu Jun , Jung Hong Ju , Kim Ji-Young , Kotov Nicholas A.
Published: December 2024

Planck’s law ignores but does not prohibit black-body radiation (BBR) from being circularly polarized. BBR from nanostructured filaments with twisted geometry from nanocarbon or metal has strong ellipticity from 500 to 3000 nanometers. The submicrometer-scale chirality of these filaments satisfies the dimensionality requirements imposed by fluctuation-dissipation theorem and requires symmetry breaking in absorptivity and emissivity according to Kirchhoff’s law. The resulting BBR shows emission anisotropy and brightness exceeding those of conventional chiral photon emitters by factors of 10 to 100. The helical structure of these filaments enables precise spectral tuning of the chiral emission, which can be modeled using electromagnetic principles and chirality metrics. Encapsulating nanocarbon filaments in refractive ceramics produces highly efficient, adjustable, and durable chiral emitters capable of functioning at extreme temperatures previously considered unattainable.
Thermal radiation with a twist
Authors: Bharadwaj Sathwik , Jacob Zubin
Published: December 2024

Carbon nanotube filaments with a twisted geometry emit spinning heat waves at high temperatures
Platform influencers—host RNA control of antiviral immunity
Authors: Best Sonja M. , Hage Adam
Published: December 2024

Cellular RNAs directly regulate the activity of an antiviral immune signaling complex
Synthesis of Functionally Substituted 4H-Thiopyrans by Reaction of Carbon Disulfide with Malononitrile Trimer
Authors: Lipin K. V. , Blinov S. A. , Bardasov I. N.
Published: December 2024

Tripotassium 2-(1-cyano-2,2-disulfidoethenyl)-1,1,3,3-tetracyanopropenide was synthesized for the first time by the reaction of carbon disulfide and malononitrile trimer. Its further transformations afforded 2-amino-4-(dicyanomethylidene)-4H-thiopyran-3,5-dicarbonitrile derivatives.
Synthesis and Properties of N,N′-Disubstituted Ureas and Their Isosteric Analogues Containing Polycyclic Fragments: XXI. N-(Adamantane-1-carbonyl]-N′-(haloaryl)selenoureas
Authors: Kuznetsov Ya. P. , Pitushkin D. A. , Butov G. M.
Published: December 2024

Selenoureas containing a halophenyl fragment were synthesized in 37–59% yields from adaman­tane-1-carbonyl isoselenocyanate and haloanilines. Replacement of the sulfur atom by selenium resulted in a reduction of the melting points of selenoureas by 8–47°C in comparison to their sulfur analogues. In silico screening showed that the most probable types of biological activity of the synthesized selenoureas are inhibition of human soluble epoxide hydrolase and anxiolytic activity.
Thermal efficiency of the variable porosity system of viscoplastic (Casson) water-based hybrid nanofluid transport due to an exponentially elastic sheet: Computational study
Authors: Sailanebaba Md. , Shamshuddin MD. , Salawu S. O.
Published: December 2024

Hybrid nanofluids efficiently transfer heat electronics and industrial operations by combining two nanoparticles in a base fluid. Recently hybrid nanofluids have replaced more traditional mono nanofluids flows to improve heat transmission. An assessment of hydrodynamics flow is conducted, examining the influence of Ohmic dissipation and variable porosity on two-dimensional hybrid nanofluid flow in an exponentially elastic sheet. Additionally, the thermal performance of hybrid nanofluid flow toward an elastic porous surface has been assessed in the presence of thermal radiation, Ohmic heating, and heat source. The hybrid nanofluid is made up of the suspension of two different nanoparticles, i.e. Magnesium oxide (MgO) and Zinc oxide (ZnO), in a base fluid water. Following the implementation of similarity transformations, the leading equations are converted into a series of ordinary differential equations, which are solved numerically using the Runge–Kutta fourth-order with shooting technique. The behavioral flow on heat transmission for different parameter dominance is illustrated using graphs and tables.
A Survey and Empirical Assessment of Employees’ Requirements for Financial Statements Information
Authors: Hadjipetrou Ioannis P.
Published: December 2024

In the current information era, there is a high need for a stakeholder approach when preparing the financial statements. This would enhance the usefulness of the financial statements, aiming to prepare financial statements that are useful to a variety of stakeholders. This is an explanatory study in Cyprus that aims to establish whether certain themes (16 in total) employees require from their company’s financial statements. The reliability analysis shows a Cronbach’s alpha of 0.803 which suggests very reliable data. Similarly, the correlation analysis between three variables suggests the same with a correlation between these variables close to 0.65. The regression results show an [Formula: see text] squared of 0.284 (16 predictors) through the linear regression model in SPSS. Most of the variables were valid as they produced a positive standardized beta coefficient value. Therefore, stakeholders do require a plethora of business information for their decision-making purposes.
Ferrocene Based Metal-Organic Framework-Carbon Nanotubes Composite in a Zn-Ion Battery Charged By a Novel Perovskite Solar Cell
Authors: Kaur Babneet , Maity Debanjan , Ghosal Partha , Deepa Melepurath
Published: December 2024

A non-aqueous Zinc-ion battery is fabricated in air with a distinctive configuration comprising CoFe-ferrocene dicarboxylic acid (FcDA) metal organic framework/carbon nanotubes (CNTs) composite acting as cathode and the counter electrode being Zn powder (Zn PW)/coffee activated carbon (Zn/Cl-AC). A perovskite (PSK) solar cell is used to charge ZIB. The PSK solar cell is characterized by a n-i-p based architecture, wherein the Cs0.1Fa0.9PbI3 perovskite (PSK) acts as the photo-sensitive electrode and carbon paste as the hole transport layer. The PSK was modified with tetra-butyl ammonium perchlorate (TBAP) to passivate defects via electrostatic interactions and hydrogen bonding. Further the butyl chains provided moisture resistance due to their hydrophobic nature. CoFe-FcDA/CNTs//Zn PW/Zn/Cl-AC battery when electrically charged upto 1.8 V delivers a discharge capacity of 250 mAh/g at 40 mA/g current density. When the cell is photo-charged to 1.5 V in the absence of any bias it delivers a discharge capacity of 164 mAh/g at the same current density. The ZIBs gets rapidly photo-charged in just ~5.6 mins making this a standalone solar powering unit for portable electronic devices. Solar charged battery is first of its kind which can sustain photo-charging and dark discharge at 300 mA/g current density with retention of ~82% and the overall solar conversion efficiency declines from 7.6% to 6.3%. The results indicate the cyclability of the integrated system and stability of PSK-TBAP solar cell.

Figure 1
Molybdenum Incorporated O3-Type Sodium Layered Oxide Cathodes for High-Performance Sodium-Ion Batteries
Authors: Shakoor Wajeha , Moossa Buzaina , Moossa Buzaina
Published: December 2024

Transition metal layered oxide materials with a general formula NaxMO2 (M=Ni, Mn, Co, Fe) are widely researched with various possible transition metals compositions. However, a great deal of improvement in structural and consequently in electrochemical performance is critical to extend the future applications of sodium-based layered oxide materials for Na-ion batteries. In this work, O3 type NaNi(1-x)/2Mn(1-x)/2MoxO2 (x=0, 0.05,0.1) layered oxide cathode materials was synthesized by solid-state reaction method, and its structural, thermal and electrochemical performance in Sodium (Na) ion battery was investigated. The structural analysis confirms the formation of a highly crystalline O3 type cathode material having irregular particle morphology. The addition of molybdenum (Mo) results in the improvement in the thermal stability of cathode materials which can be ascribed to the enhanced TMO2 layers imparting stability to the material. Adding Mo to Na layered oxide cathode materials influences their electrochemical performance. As a comparison, the developed cathode material, the NaNi0.475Mn0.475Mo0.05O2, exhibited excellent specific discharge capacity ~154mAh/g which can be attributed to the increased capacitance effect by addition of Mo. The EIS analysis confirms that the diffusion of Na+ into/from the host structure occurs with a diffusion coefficient of 6.19x10-11 cm2s-1. The addition of Mo has resulted in improvement in the diffusion coefficient by an order of magnitude higher which has a potential effect for improved electrochemical performance of the material.
(Digital Presentation) Rational Material Design on Long-Term-Cyclability of Graphite/Si-based Anode for Room Temperature All-Solid-State Batteries
Authors: Park Hyunjung , Tak HeeTae
Published: December 2024

Graphite, a lithium intercalaion-type host, is considered as the most commercially available anode material for secondary batteries. However, mojor issues on poor kinetics, a low capacity, and interfacial reaction with sulfide solid electrolytes hinders the introduction of graphite to all solid-state batteries (ASSBs). Here we propose a rational material design on graphite/Si-based anodes for high capacity and long-cycle-life ASSBs. A mechano-fusion process is used to synthesize hetero-aggregates with a core-shell structure, where (sub-)micron SiOx particles are anchord on the surface of graphite host particles (10-20 µm). As-prepared SiO
x
/graphite composite (SGC) is covered with a carbon layer (~10nm) by pitch conating and thermal treatment (C@SGC). The ASSB is fabricated with Li-metal as a counter electrode and an anode with the C@SGC and Li6PS5Cl in a weigh ratio of 8 : 2. When tested at 25℃ and undr 25 MPa, it delivers a initial discharge capacity of 706 mAh g−
1 and a high capacity retention of 89% over 200 cycles. Monitoring of a swelling behavior shows 2% of a negligible volume change after charge/discharge, in contrast to 33% for a LIB system, leads to a good interfacial solid-solid contacts and electrode integrity. We further reveals that the pitch carbon coating largely suppress the side reaction between the SGC and the Li6PS5Cl. Our design strategy on materials opens up new possibility for the graphite/Si-based anode for room-terperature all-solid-state battery.
Solar Batteries Utilizing Charge Storage and Light Absorption in Bifunctional Carbon Nitrides
Authors: Sinisi Julia , Gouder Andreas , Lotsch Bettina Valeska
Published: December 2024

Herein, we report a solar battery, that combines both solar cell and battery in one device. It uses the carbon nitride K-PHI as a bifunctional photoanode to absorb light and store photoexcited electrons, the conductive organic polymer PEDOT:PSS as a cathode to store photoexcited holes, and the organic hole transport material F8BT as a multifunctional separator. The separator is not only tasked with preventing self-discharge and shuttling ions, but also with providing rectified hole transfer from anode to cathode via an internal hole transfer cascade. We present both theoretical studies and a proof-of-concept device, that shows a 243 % increase in extracted charge when discharged under illumination compared to operation in the dark. The environmentally friendly, chemically robust, and biocompatible nature of K-PHI opens up a plethora of future applications in the growing field of optoionic devices.
(Digital Presentation) Binder Effect on Silicon Anode for All Solid-State Batteries
Authors: Park Hyunjung
Published: December 2024

Silicon (Si) has been considered as one of the most promising anode materials because of its high theoretical capacity of 4200 mAh g−
1. However, the huge volume change and side reactions upon cycling cause poor cycle performance and limit a use of Si for the commercialization. Recently all solid-state batteries (ASSBs) open up new possibilities for an introduction of high capacity electrode materials due to their ability to operate under compression, which can mitigate electrode volume expansion. Herein, we study an effect of multifunctional polymeric binders on silicon anode for all solid-state batteries enabled by a sulfide Li6PS5Cl electrolyte. The Si electrode manufactured by a single rigid polymer shows stable electrochemical properties because of applied external pressure and potential hydrogen bonds between carboxyl groups and Si particles, resulting in a mitigation of a volume change. In addition, an introduction of multifunctional network binders to the Si-based electrode leads to a high discharge capacity of 3000 mAh g−
1 and stable cycle performances at room temperature.
The Effect of Halogen Doping on Li Mobility of Thiophosphate Solid Electrolytes
Authors: Du Junteng , Kim Jae Chul
Published: December 2024

An all-solid-state battery is considered one of the most promising next-generation energy storage systems. It can combine the Li metal anode with a high-voltage cathode to deliver greater energy density than Li-ion batteries, while eliminating fire hazards, by using nonflammable solid electrolytes. The key to enabling all-solid-state batteries therefore lies in developing solid electrolytes that have superior Li conductivity and electrochemical stability. In crystalline materials, electrochemical properties are often dictated by space symmetry and anion chemistry. However, it is difficult to design crystalline materials that have high ionic conductivity and excellent electrochemical stability at the same time. Unlike crystalline systems, noncrystalline materials are not bound by symmetrical constraints, resulting in great flexibility in tailoring the electrochemical properties. In this study, we have investigated local structures and electrochemical properties of a noncrystalline 0.75Li2S-0.25P2S5 (a-LPS) and a-LPS-yLiX (a-LPSXy, y=11, 13, and 15 wt% and X=Halogen atoms) system. We obtained these compositions systematically by mechanochemical reactions. The local structures of a-LPS and a-LPSXy were analyzed using synchrotron scattering. Additionally, we evaluated their Li conductivity and electrochemical stability by electrochemical impedance spectroscopy and cyclic voltammetry. The pair-distribution function analysis (PDF) indicates halogen doping leads to local structure variation, which may contribute to improving Li mobility in a short-range.

Among others, we found that iodine addition to a-LPS increases Li conductivity substantially. We constructed all solid-state batteries using a-LPSI11 as a solid electrolyte, a layered sulfide cathode (TiS2) and Li metal as anode. With a compatible electrochemical window of cathode redox reactions, the cell operates reversibly with very small polarization. However, the cell shows capacity decay mostly due to cathodic instability against Li. In contrast, all-solid cell using the a-LPSF11 electrolyte shows much improved capacity retention with the expense of Li conductivity, suggesting that doping elements can dictate the electrochemical properties. We also tested the a-LPSF11 electrolyte against a layered oxide cathode (LiNi0.5Co0.2Mn0.3O2, NCM523), assembled all-solid-state battery shows good cyclability after the formation of cathode-electrolyte interphases. Our work demonstrates how doping can tailor the local structure of a-LPS and the resulting electrochemical properties.
The Development of Rechargeable Magnesium Batteries with Fullerene Cathodes
Authors: Rainone Lauren
Published: December 2024

Lithium-ion batteries have been used in energy storage applications including aviation, transportation, portable electronic devices, and more for decades. Magnesium batteries are being explored as an alternative to lithium-ion batteries because magnesium is more abundant, offers improved safety features, and has a higher volumetric capacity (3833 mAh/cm³ compared to lithium’s 2061 mAh/cm³). Despite these benefits, magnesium batteries do face some challenges. These include sluggish diffusion during cycling, caused by the reduced mobility of magnesium ions, and compatible cathode’s low capacities and working potentials. One potential solution to these challenges is the use of carbon cathodes in magnesium batteries. Carbon is used in lithium-ion battery electrodes because of its high stability, electrical conductivity, and low cost. The porous material can provide sufficient active sites enhancing the electrode performance. Fullerene is a carbon allotrope comprised of covalently bonded carbon atoms forming a spherical, cage-like structure. Fullerene cathodes are compatible with the diffusion of magnesium ions and can delocalize charges. Magnesium batteries with fullerene cathodes have the potential to have improved energy densities and diffusion rates which can enhance cycling capabilities. This work aims to fabricate optimized fullerene cathodes which are implemented in rechargeable magnesium batteries.
Doping of Sodium-Ion Cathodes for in-Situ Resource Utilization on the Moon and Mars
Authors: Huddleston William , Dornbusch Donald , Maurel Alexis , Martinez Ana C. , MacDonald Eric , Seol Myeonglok , Yelamanchi Bharat , Chavari Sina Bakhtar , Cortes Pedro , Sherrard Cameroun , Putman Carol
Published: December 2024

On-demand in-space and on-surface manufacturing of batteries is sought to deliver energy storage devices needed for sustained human presence on the Moon and Mars. In-situ resource utilization (ISRU) is a disruptive approach that reduces the dependence on launch payload weight and volume by utilizing the local available resources to maximize long-term sustainability of exploration where resupply may be infeasible or costly. In this study, candidate sodium-ion cathode compositions were designed within the elemental abundance limitations of the Moon and Mars, which support sodium-ion chemistry over lithium-ion due to the low abundance of lithium in regolith. Compositions were assessed for theoretical yield normalized capacity [mAh/kgfeedstock], which revealed that poly-anion type sodium-ion cathodes, which use elements such as P, V, Ni, and Co, are infeasible to attain from ISRU manufacturing. Manganese containing layered and tunnel-type cathode compositions and processing conditions were studied to explore the balance between specific energy density and cycling performance with elemental abundance, specifically searching for replacement of manganese. Study of tunnel-type cathodes found that a critical manganese content was required to stabilize the orthorhombic tunnel type structure with Pbam symmetry (Na0.44MnO2 type) over the NaTiFeO4 type Pnma symmetry, which showed degraded electrochemical performance. Tunnel-type cathodes exhibit higher theoretical yield at the expense of specific capacity and yield normalized capacity. Calculated differences in elemental abundance between the Moon and Mars revealed that compositions containing Ti are better suited for lunar ISRU due to the lower Ti abundance on Mars. Layered-type cathodes exhibit the highest specific capacity and yield normalized capacity, but require improvement in capacity retention. Modification of layered-type Na0.67Mn0.5Fe0.5O2 with the ISRU abundant dopants Al3+, Ti4+, and Mg2+ delivered phase pure Na0.67Mn0.5Fe0.44Al0.03Ti0.015Mg0.015O2 (NMFATM) after calcination. Modification with dopants significantly improved the specific capacity and capacity retention compared to the undoped material.
Machine-Learning Assisted Analysis on the Transport Behavior of Zn2+ in Room-Temperature Ionic Liquid Electrolytes
Authors: Hong Minjoon , Han Byungchan
Published: December 2024

Imidazolium-based room-temperature ionic liquids (RTILs) show promise as electrolytes for zinc-air batteries due to their chemical stability and high ionic conductivity. While experimental performance data for various RTILs exist, the atomistic mechanisms underlying ion transport phenomena remain understudied, primarily due to computational costs and force field development challenges. This study presents a machine learning interatomic potential (MLIP) for imidazolium-based RTILs with four anion species: BF4, PF6, bis(trifluoromethanesulfonyl)imide (TFSI), and trifluoromethanesulfonate (TfO). We fine-tuned the pretrained MACE-MP-0 model using a dataset of 100 distinct configurations sampled from molecular dynamics (MD) trajectories of randomly generated RTIL mixtures. The MD simulations for data generation were performed using MACE-MP-0 potential to accelerate configurational sampling. The resulting MLIP demonstrates excellent generalization to out-of-domain data and accurately predicts RTIL densities. Using the trained MLIP, we performed 300 ps NVT MD simulations for each anion type. Radial distribution function analysis reveals that the primary solvation shell of Zn2+ consists of RTIL anions, which implies Zn2+-anion correlations in Zn2+ ion transport. Further investigation suggests a linear relationship between logarithmic ionic conductivity and Zn2+-cation binding energy, providing insights into the underlying transport mechanisms in these RTIL electrolytes.