bluuebunny/crossref_metadata_2025 huggingface dataset:
Development of novel ionization chambers for reference dosimetry in electron flash radiotherapy
Authors: Liu Kevin , Holmes Shannon , Khan Ahtesham Ullah , Hooten Brian , DeWerd Larry , Schüler Emil , Beddar Sam
Published: September 2024

Background

Reference dosimetry in ultra‐high dose rate (UHDR) beamlines is significantly hindered by limitations in conventional ionization chamber design. In particular, conventional chambers suffer from severe charge collection efficiency (CCE) degradation in high dose per pulse (DPP) beams.

Purpose

The aim of this study was to optimize the design and performance of parallel plate ion chambers for use in UHDR dosimetry applications, and evaluate their potential as reference class chambers for calibration purposes. Three chamber designs were produced to determine the influence of the ion chamber response on electrode separation, field strength, and collection volume on the ion chamber response under UHDR and ultra‐high dose per pulse (UHDPP) conditions.

Methods

Three chambers were designed and produced: the A11‐VAR (0.2–1.0 mm electrode gap, 20 mm diameter collector), the A11‐TPP (0.3 mm electrode gap, 20 mm diameter collector), and the A30 (0.3 mm electrode gap, 5.4 mm diameter collector). The chambers underwent full characterization using an UHDR 9 MeV electron beam with individually varied beam parameters of pulse repetition frequency (PRF, 10–120 Hz), pulse width (PW, 0.5–4 µs), and pulse amplitude (0.01–9 Gy/pulse). The response of the ion chambers was evaluated as a function of the DPP, PRF, PW, dose rate, electric field strength, and electrode gap.

Results

The chamber response was found to be dependent on DPP and PW, and these dependencies were mitigated with larger electric field strengths and smaller electrode spacing. At a constant electric field strength, we measured a larger CCE as a function of DPP for ion chambers with a smaller electrode gap in the A11‐VAR. For ion chambers with identical electrode gap (A11‐TPP and A30), higher electric field strengths were found to yield better CCE at higher DPP. A PW dependence was observed at low electric field strengths (500 V/mm) for DPP values ranging from 1 to 5 Gy at PWs ranging from 0.5 to 4 µs, but at electric field strengths of 1000 V/mm and higher, these effects become negligible.

Conclusion

This study confirmed that the CCE of ion chambers depends strongly on the electrode spacing and the electric field strength, and also on the DPP and the PW of the UHDR beam. A significant finding of this study is that although chamber performance does depend on PW, the effect on the CCE becomes negligible with reduced electrode spacing and increased electric field. A CCE of ≥95% was achieved for DPPs of up to 5 Gy with no observable dependence on PW using the A30 chamber, while still achieving an acceptable performance in conventional dose rate beams, opening up the possibility for this type of chamber to be used as a reference class chamber for calibration purposes of electron FLASH beamlines.
Using environmental DNA to assess the response of steelhead/Rainbow Trout and Coastrange Sculpin populations to postfire debris flows in coastal streams of Big Sur, California
Authors: Rundio David E. , Spence Brian C. , Chase Dorothy M. , Ostberg Carl O.
Published: September 2024

Objective

Debris flows are among the most extreme disturbances to streams and are predicted to become more frequent under climate change. We assessed the response of steelhead/Rainbow Trout Oncorhynchus mykiss (hereafter, collectively referred to as O. mykiss) and Coastrange Sculpin Cottus aleuticus populations to major postfire debris flows in two small coastal basins of California using noninvasive environmental DNA (eDNA) sampling.

Methods

We analyzed water samples from disturbed reaches for eDNA in the first two summers after debris flows. In Big Creek, all Coastrange Sculpin habitat was disturbed by debris flows, but a major tributary occupied by O. mykiss was not affected. In Mill Creek, all available habitat for both species was disturbed. We also sampled two unburned basins as undisturbed reference streams.

Result

In Big Creek, O. mykiss eDNA was detected in all water samples during both years, and concentrations in some samples approached the lowest concentrations in the reference streams. Coastrange Sculpin eDNA was detected only in a single water sample in the first year and was not detected in the second year. In Mill Creek, neither species was detected in the first year, but during the second year, O. mykiss eDNA was detected at very low concentrations in 40% of samples and Coastrange Sculpin eDNA was detected in a single sample.

Conclusion

Our results indicate that O. mykiss and Coastrange Sculpin either survived in or quickly reoccupied the disturbed reaches from within the basins. However, the detection rates for cases in which all habitat for a species in a basin was affected by debris flows indicate that abundances were very low, suggesting that persistence may be uncertain unless there is successful reproduction or immigration. Finally, eDNA appears to be effective for monitoring sensitive fish populations after a major disturbance; however, detection rates in individual samples may be low and require appropriate sampling designs to achieve the desired detection probability.
Novel Simplified Practical Method for One‐Dimensional Large‐Strain Consolidation
Authors: Song Ding‐Bao , Li Peng‐Lin , Yin Zhen‐Yu , Yin Jian‐Hua
Published: September 2024

A new simplified practical method for one‐dimensional nonlinear large‐strain consolidation of saturated homogenous soils is proposed. The derivation processes of the proposed method are introduced first, with a modification of Terzaghi's theory from a novel perspective to solve large‐strain consolidation problems. Verification checks of the proposed method with other solutions are then conducted. The proposed method is different from Lekha's solution because Lekha's analytical solution is based on the small strain theory. For linear consolidation, the proposed method shows excellent agreement with the Consolidation Settlement 2 (CS2) model. For nonlinear large‐strain consolidation, the new method is in good agreement with the CS2 model when Cc/Ck ≤ 1. After that, optimization of the proposed nonlinear solution is carried out for Cc/Ck > 1 with a more precise average constant coefficient of consolidation used in the simplified practical method, and good agreement is obtained between the solutions from the proposed method and the CS2 model. Overall, the proposed simplified method provides practical, reliable, and efficient solutions for analyzing linear and nonlinear large‐strain consolidation.
ASPEN international survey on ethical competencies dealing with decision‐making in the use of artificially administered nutrition and hydration and competency application in clinical practice
Authors: Schwartz Denise Baird , Sumner Sarah , Cardenas Diana , Wong Theodoric , Annetta Maria Giuseppina , Goldman Babak , Barrocas Albert , Echeverri Sonia , Francisco Eliza Mei Perez , Hardy Gil
Published: September 2024

Background

Ethical competencies dealing with decision‐making for clinicians involved in artificially administered nutrition and hydration (AANH) have not been defined in the literature. Although clinical assessments identify nutrition needs and appropriate routes of nutrition administration, an assessment of the ethical, cultural, and spiritual implications of the medical nutrition therapy may be overlooked.

Methods

Eleven competency statements were developed by members of two international sections of the American Society for Parenteral and Enteral Nutrition. This descriptive cross‐sectional survey study was conducted to measure the importance of the competency statements to the membership of two sections using a five‐point Likert scale of 1–5 (1‐low to 5‐high).

Results

A total of 113 responses (12.5% response rate) were obtained predominantly from physicians and dietitians from 25 countries. There was a wide range of world regions of the 49% respondents outside of the United States. Means and SDs were calculated for agreement with the 11 competency statements with overall means ranging from 4.32 to 4.67. Most of the participants cared for adult/older adult patients (63.7%) exclusively, and 12.4% cared for pediatric/neonate patients exclusively; the remainder (23.9%) cared for both populations. Respondents reported they were either experienced, competent, or expert (88.6%) in dealing with ethical issues related to AANH.

Conclusion

This international interdisciplinary group agreed that the integration of ethical, cultural, and spiritual competencies into clinical decision‐making regarding artificially AANH is important.
The influencing factors of nurses' job engagement in tertiary, A grade hospitals in East China: A cross‐sectional study
Authors: Li Ling , Feng Zhixian , Zhu Mingling , Yang Jialu , Yang Lili
Published: September 2024

Aim

To explore the effects of demographic characteristics, mental workload, and Adversity quotient (AQ) on the job engagement of nurses in East China.

Design

A quantitative and cross‐sectional study.

Method

The survey collected questionnaire data on mental workload, adversity quotient, and job engagement from 473 nurses selected working in 12 Grade‐A tertiary hospitals based on informed consent in East China between July 2020 and March 2021.

Results

The total score of mental workload was 78.24 ± 11.65, the adversity quotient score was 128.26 ± 15.84, job engagement score was 42.32 ± 7.79. Job engagement has a remarkable positive correlation with adversity quotient (r = 0.613, p<0.001), and a negative correlation with mental workload (r = −0.499, p<0.001). Mental workload has an apparent negative correlation with adversity quotient (r = −0.291, p<0.001). Labor‐management relationship with current organization, department, study to get a degree or diploma in spare time, attitude towards a career in Nursing, attitude towards the current career position, satisfaction with marriage, social support, load feelings, self‐assessment, control, and endurance could predict 70.9% of job engagement of nurses.

Conclusions

The mental workload of nurses was higher, the AQ was at a medium level, and the job engagement of nurses was also slightly higher. Labor‐management relationship with current organization, department, study to get a degree or diploma in spare time, attitude towards a career in Nursing, attitude towards the current career position, satisfaction with marriage, social support, load feelings, self‐assessment, control, and endurance had predictive effects on nurses' job engagement. It is necessary to take a variety of measures according to the social‐demographic characteristics, improve the adversity quotient, and evaluate the mental workload correctly, to improve the job engagement of nurses.

Impact

The epidemic situation and other emergencies make the work pressure of nurses in Grade‐A tertiary hospitals increase suddenly. It should pay attention to the influence of different demographic factors, and pay attention to the correct guidance of work demand‐mental workload, as well as the cultivation, and improvement of job resource‐AQ, which can improve the job engagement of nurses to some extent.

Patient or Public Contribution

No patient or public contribution.
Time‐Driven Activity Based Costing of an Annual Canadian Cochlear Implant Program
Authors: Liu Alice Q. , Allenby Sonya , Lee Jowan , Lea Jane , Westerberg Brian D.
Published: September 2024

Objective

To define the cost necessary to run an adult cochlear implant (CI) program, including assessment, subsequent implantation, and follow from the Canadian provincial government perspective.

Study Design

Time‐driven activity based costing (TDABC) of a CI program.

Setting

Adult provincial CI referral center.

Methods

Clinical scenario pathways were developed and verified with stakeholders. TDABC was then applied to all steps involved in the pathway. Costing was based on all patients referred to the CI program in 2019. All costs were calculated in Canadian (and American) dollars as of 2023.

Results

This is the first TDABC model of a CI program to the authors knowledge. In 2019, 296 referrals were placed to our CI program and 154 were surgical candidates. The calculated total annual cost for patients referred in 2019 was $4.542 million ($3.365 million USD), or $29,511 ($21,865 USD) per patient implanted. The largest cost contributors to patient cycles were surgical day costs ($23,164 [$17,185 USD] for unilateral, $43,356 [$32,165 USD] for bilateral), switch‐on day costs ($1068 [$791 USD] for unilateral, $1511 [$1120 USD] for bilateral), and audiological assessment costs ($692 [$512 USD]). The highest single cost on the pathway was due to the actual CI device when used. Across other patient steps, the highest costs were related to labor.

Conclusion

This TDABC evaluation of a CI program found the annual cost required to meet all referrals was $4.542 million ($3.365 million USD), or $29,511 ($21,865 USD) per patient implanted. The highest single‐cost was associated with the CI device itself.
How we approach steroid‐induced affective disorder in pediatric oncology
Authors: Elliott D. Andrew , Harman Jennifer L.
Published: September 2024

High‐dose corticosteroids are an essential component of treatment for pediatric cancers. Yet, these agents often cause psychiatric disturbances including sleep disruption, steroid‐induced psychosis, and steroid‐induced affective disorder (SIAD). SIAD, identified as a specific form of substance/medication‐induced mental disorder, can present with various psychiatric symptoms, including mania, depression, irritability, and inconsolability. SIAD's varied presentation can lead to underdiagnosis and complicates clinical care, research, and identification of best practices. Here we highlight three pediatric oncology cases involving SIAD and discuss recommendations for supporting patients with SIAD, while introducing a tiered intervention framework (modified from Kazak) that stratifies responses based on symptom severity.
A step‐by‐step progressive strategy exploring whole metabolic profiles in vivo for Polygalae Radix with/without licorice
Authors: Zhao Tiantian , Zhao Ningning , Xing Junpeng , Zheng Zhong , Liu Zhiqiang , Liu Shu
Published: September 2024

Introduction

Polygalae Radix (PR) is known to relieve toxicity and increase efficiency in various diseases after processing. However, there were few studies for aromatic carboxylic acids (ACAs) due to the limited detection, especially for the metabolites within m/z 100–2000.

Objectives

This study aims to elucidate the whole metabolism of PR with/without licorice (LP), focusing on metabolites within m/z 100–2000 and pharmacodynamics in vivo.

Material and methods

This study was established by the combination of multidimensional ultra‐high performance liquid chromatography coupled with a mass spectrometer (UPLC–MS) technology with protein sedimentation method to analyze metabolites in plasma, brain, colon, and stomach contents. Quantitative monitoring ACAs was enhanced with our novel stable isotope derivatization (SILD) technique. And then the pharmacokinetics (PK) study of relatively large metabolites was carried out. A targeted network pharmacology approach was established to avoid false positive results, mapping interactions relevant to Alzheimer's disease (AD), and other conditions.

Results

The 85 polygala metabolites were qualitatively analyzed in plasma, brain, colon, and stomach contents. The 11 types of relatively large metabolites and 8 types of ACAs were quantitatively monitored. Among them, nine types of relatively large metabolites were assessed through PK studies. In targeted network pharmacology, it highlighted the significance of small molecular metabolites, including ACAs et al, which were frequently overlooked. LP may play a more key role mainly through neural active ligand‐receptor interaction, AD, and pertussis pathways. These findings have outlined a step‐by‐step strategy for in‐depth research in vivo, laying a foundation for further verification of biological function.
Online gaming reduces psychological distress in a patient with schizophrenia: A case report
Authors: Sakamoto Kazutaka , Kobayashi Ryota , Morioka Daichi , Abiko Chihiro , Kimura Masayuki , Suzuki Akihito
Published: September 2024

Background

Schizophrenia often involves persecutory delusions, which cause psychological distress. Some patients use online gaming as a coping tool. However, excessive online gaming has raised concerns about internet gaming disorders (IGD), while any soothing effects of online gaming on psychological distress remain unclear. Herein, we report changes in anxiety and IGD severity, measured using rating scales, in a patient with schizophrenia who used online gaming as a coping strategy for psychological distress.

Case Presentation

A 43‐year‐old woman diagnosed with schizophrenia had worsening persecutory delusions, including that of being targeted by snipers, and had difficulty going out because of anxiety. She coped with her psychological distress using online shooting games. We assessed her state and trait anxiety, social anxiety, avoidance behavior when alone, and IGD severity. There was a notable reduction in the state anxiety score after the introduction of online gaming. The scores for trait anxiety, social anxiety, and avoidance behavior when alone decreased noticeably after the acquisition of coping strategies. This case demonstrates the presence of IGD only during the acquisition of coping strategies.

Conclusion

This case highlights the potential of online gaming as a coping strategy for schizophrenia‐related anxiety. However, excessive gaming can lead to IGD and thus necessitates caution. Further research should explore the applicability and potential risks of using online gaming to cope with psychological distress among patients with schizophrenia.
Green ink revolution: Pioneering eco‐friendly 3D printing with vegetable oil‐derived inks
Authors: Thorbole Anirudh , Bodhak Chandan , Sahu Pranabesh , Gupta Ram K.
Published: September 2024

Sustainability in additive manufacturing (AM) (3D printing) could play a pivotal role for manufacturers and producers in the next‐generation manufacturing framework. The market for 3D printing is expanding rapidly, and it is expected to do so in the foreseeable years to come. As ecologically, responsible manufacturing gains more attention, renewable substitutes for regular commercial 3D printable inks must be developed for lower environmental carbon footprints (less CO2 emissions, recycling, bio‐compatibility, and zero waste). Herein, we review the recent literature on using vegetable oil (VO) as bio‐based inks for sustainable formulations for digital light processing or stereolithography additive printing. The feedstock selections (VO, terpenes, and waste cooking oil), and the chemistry of the VO‐based synthons toward sustainability in the field of photopolymerization‐based 3D printing are discussed. These renewable materials can mitigate the detrimental environmental effects of AM while remaining competitive with the existing fossil‐based resins produced by industrial manufacturers. The current challenges and limitations of AM in terms of surface finish, material properties, photo‐curing time, and end‐of‐use recycling options from biomass‐derived photocurable monomers are also identified. Overall, this development promotes the bio‐based economy and allows for the on‐demand production of a variety of sustainable inks for AM and sustainable end‐of‐use products.

Highlights

The significance of vegetable oils (VOs) as photopolymerizable monomers is explored.

The necessity for 3D printing, specifically recycling and end‐of‐use, for the industrial revolution is provided.

Green developments in stereolithography/digital light processing 3D printing utilizing VOs are covered.
In vivo assessment of Lactobacillus plantarum and co‐cultured cells on a Polyurethane/PRGF/gelatin/Polyurethane scaffold in skin wound healing
Authors: Shahghasempour Lida , Fattahi Roya , Hosseinzadeh Simzar , Haddadi Azam , Shams Forough
Published: September 2024

Rapid wound healing using platelet‐rich growth factors (PRGF), stem cells, and probiotics is important due to their positive effects on skin regeneration and antibacterial activities. A novel method was employed to fabricate a biomaterial multi‐layered electrospun scaffold composed of polyurethane, PRGF, and gelatin fibers. This scaffold was used to induce mesenchymal stem cells with fibroblast cells (co‐cultured cells) and Lactobacillus plantarum. The scaffolds were analyzed for physical, mechanical, and biological characteristics. The results showed that the nanocomposite scaffolds had a higher Young's modulus and decreased contact angle. Scanning electron microscope and MTT assays demonstrated improved spreading, density, and proliferation of co‐culture cells and L. plantarum on the PU/PRGF/gelatin/PU scaffolds. Additionally, L. plantarum showed antibacterial effects on Pseudomonas aeruginosa, Staphylococcus aureus, and Escherichia coli. Furthermore, in vivo studies showed that the PU/PRGF/gelatin/PU scaffold with Co and L.p was implanted on the full‐thickness skin wound of the rat's dorsal area, resulting in high pathological scores and aesthetic macroscopic results that demonstrated greater wound repair efficacy compared to the control groups. Based on the results, PU/PRGF/gelatin/PU containing the co‐culture cells and L. plantarum showed better potential for cell attachment, angiogenesis, proliferation, prevention of infection, and accelerated wound healing in rats.

Highlights

Multi‐layered scaffold designed to mimic the architectures found in tissue layers.

Co‐culture involves diverse cell populations with varying levels of interaction.

Antibacterial activity inhibits target bacteria growth without harming nearby tissues.

Full‐thickness wounds penetrate beyond the dermis and epidermis layers of the skin.

Wound healing involves a number of stage‐specific molecular pathways.
The pursuit of ‘good’ Internet policy
Authors: Gray Joanne E. , Hutchinson Jonathon , Stilinovic Milica , Tjahja Nadia
Published: September 2024

As our digital society continues to advance, an increasingly diverse array of scholars, policymakers, civic interest groups, companies and regulatory bodies from around the world are seeking to have an increased say in its governance. This diversity makes the challenge of achieving ‘good’ Internet policy more complex and contested. Of course, the notion of 'good Internet policy' raises several important questions: What defines a good Internet policy? Who is it intended for? How can it be achieved and evaluated? Why is it worth pursuing? The papers in this collection explore a number of issues relevant to this pursuit. They include research into deploying digital systems to increase participation in democratic elections and other e‐governance initiatives, navigating the intersection of local norms and global rules, addressing algorithmic discrimination, confronting the role of conspiracy theories in democratic processes, defining responsibility in content moderation, balancing legal certainty with operational flexibility in platform governance and the potential for data justice in AI governance.
Self‐Assembly of UiO‐66 on Conjugated Polyelectrolytes: Toward Enhanced Photophysical Properties
Authors: Hakeem Abdullah , Merhi Nour , Karam Pierre , Hmadeh Mohamad
Published: September 2024

In this study, the synthesis and characterization of the fluorescent metal–organic framework (MOF)‐polymer composites is reported based on zirconium‐based MOFs (UiO‐66 and UiO‐66(OH)₂) and a conjugated polyelectrolyte, poly(phenylene ethynylene) carboxylate (PPE‐CO₂‐108). The defect‐rich nature of these Zr‐MOFs facilitates strong interactions between the polyelectrolyte's carboxylic acid moieties and the open metal sites on the Zr clusters within the MOF nanoparticles. The composites are prepared by a simple impregnation approach, where MOF nanocrystals suspended in HEPES buffer are added to the polymeric solution under sonication for 10 min. The obtained MOF composites (i.e., UiO‐66‐CPE and UiO‐66 (OH)2‐CPE) are characterized using powder X‐ray diffraction (PXRD), scanning electron microscopy (SEM), thermogravimetric analysis (TGA), Brunauer‐Emmett‐Teller (BET) surface area, zeta potential measurements, and UV–vis spectroscopy. The characterization confirmed the homogeneous distribution of the MOF nanocrystals on the polymer as seen in the SEM images, and the interaction with PPE‐CO₂‐108 is confirmed by the decrease in the surface areas from 1050 to 590 m2 g−1 for UiO‐66‐CPE and from 500 to 137 m2 g−1, for UiO‐66(OH)2‐CPE. Fluorescence microscopy revealed strong fluorescence in the microparticles, confirming robust polymer‐MOF interaction. The composites also exhibit improved photostability of the conjugated polyelectrolyte, suggesting their potential for applications in biomedical imaging and other areas requiring stable and bright fluorescent systems.
The population pharmacokinetics of dolutegravir co‐administered with rifampicin in Thai people living with HIV: Assessment of alternative dosing regimens
Authors: Punyawudho Baralee , Chanruang Anan , Ueaphongsukkit Thornthun , Gatechompol Sivaporn , Ubolyam Sasiwimol , Cho Yong Soon , Shin Jae Gook , Avihingsanon Anchalee
Published: September 2024

Tuberculosis is the most common opportunistic infection in individuals with HIV, and rifampicin is crucial in the treatment of tuberculosis. Drug–drug interactions complicate the use of DTG in HIV/TB co‐infection, which makes drug administration more difficult. This study aimed to develop the population pharmacokinetic model of DTG when co‐administered with rifampicin. The developed model was further used to investigate different dosing regimens. Forty HIV/TB‐co‐infected participants receiving DTG 50 mg once daily (OD) with food or DTG 50 mg twice daily (b.i.d.) without food were included in the analysis. Intensive pharmacokinetic samples were collected. The data were analyzed using a nonlinear mixed‐effects modeling approach. A total of 332 DTG concentrations from 40 PLWH were analyzed. The pharmacokinetics of DTG co‐administered with rifampicin can be best described by a one‐compartment model with first‐order absorption (incorporating lag time) and elimination. Total bilirubin was the only covariate that significantly affected CL/F. DTG 50 mg b.i.d. results in the highest proportion of individuals achieving in vitro IC90 of 0.064 mg/L and in vivo EC90 of 0.3 mg/L, while more than 90% of individuals receiving DTG 100 mg OD would achieve the in vitro IC90 target. Therefore, DTG 100 mg OD could serve as an alternative regimen by minimizing the difficulty of drug administration. However, its clinical efficacy requires additional evaluation.
Quantum Chemical Molecular Dynamics Simulations for Methane‐Water Cages
Authors: Lanza Giuseppe
Published: September 2024

The dynamic stability of various methane‐water clathrate‐like cages (CH4@(H2O)n, n = 16, 18, 20, 22), has been analyzed explicitly considering thermal effects by means of ab initio M06‐2X/6–31+G*/PCM calculations, which make use of Gaussian basis functions. Starting from the equilibrium filled cage structures, classical, dynamic reaction coordinate (DRC) on the Born–Oppenheimer surface, and semiclassical, Born–Oppenheimer plus harmonic zero‐point energy surface (BOMD), molecular dynamics have been carried out. Water molecules have a high tendency to orient covalent O–H bonds tangentially to the hydrophobic surface, thus clathrate‐like arrangements are an acceptable model to fully hydrate methane. If the cage size is such as to minimize core repulsion, due to electron cloud overlap, and to maximize host–guest van der Waals attractions, the clathrate‐like structures have a life‐time of two picoseconds in classical DRC simulations. The inclusion of quantum kinetic energy in BOMD simulations results in less structured cages with a reduced amount of hydrogen bond network. The preferential tangential orientation of the O‐H bonds is largely maintained, although few of them point toward the methane for a very short time in BOMD simulations. The reduced configurational space of water molecules hydrating hydrophobic moiety is highlighted, thus any satisfactory molecular modeling has to account for it.
Multiagent trajectory decision‐making for complex systems based on transformer large model structure
Authors: Ma Ziyuan , Gong Huajun , Wang Xinhua
Published: September 2024

The article explores the application of transformer‐based large models for trajectory decision‐making in complex decision systems, focusing on multiagent nodes in a topological structure. By leveraging the capabilities of large models, the proposed approach enhances decision‐making in model‐free control environments characterized by numerous agents, diverse internal tasks, and unknown conditions. The proposed framework integrates advanced transformer models with a sophisticated decision‐making framework to enhance the efficiency, safety, and reliability of multiagent operations in dynamic environments. The results demonstrate the superior performance of the transformer model, achieving a trajectory decision‐making accuracy of 97.8%, significantly outperforming other models such as long short‐term memory (LSTM), gate recurrent unit (GRU), and traditional approaches. The visualizations highlight the close alignment between the true and predicted outcomes of complex decision‐making systems, showcasing the model's ability to capture complex dependencies and interactions within the multiagent environment. High task completion rates and low collision rates further underscore the effectiveness of the decision‐making framework in optimizing agent coordination and ensuring safe operations.
Putting the soil health principles to the test in Iowa
Authors: McDaniel M. D. , Middleton T. A.
Published: September 2024

One of the most popular soil conservation campaigns is based on the USDA Natural Resource Conservation Service's Soil Health Principles (NRCS‐SHPs). The NRCS‐SHP program identifies four principles—maximize presence of living roots, minimize disturbance, maximize soil cover, and maximize biodiversity—with the underlying assumption that the more principles one follows, the greater improvements in soil health. Despite the popularity of the NRCS‐SHPs, this underlying assumption has not been rigorously tested. To do so, we used nine long‐term experiments all located in central Iowa, but with varying degree of NRCS‐SHP adoption, to determine if greater adoption increases three slow‐changing (maximum water holding capacity, bulk density [BD], and soil organic carbon) and three dynamic (microbial biomass carbon [MBC], potentially mineralizable carbon [PMC], and permanganate oxidizable carbon [POXC]) soil health indicators. We regressed these indicators with a soil health principle score that can scale soil management based on adoption of the NRCS‐SHPs. Of the slow‐changing soil properties, increased adoption of NRCS‐SHPs only decreased soil BD (R2 = 0.22, p = 0.024). On the other hand, increased adoption of NRCS‐SHPs strongly predicted increases in both MBC and PMC and across two sampling dates (R2 > 0.23, p < 0.015); POXC, however, did not increase with greater adoption. The consistent increases in MBC and PMC with greater adoption of NRCS‐SHPs supports their usefulness as sensitive indicators of positive soil health change. Our study provides scientific evidence to support the NRCS‐SHPs concept, improving its usefulness as an extension campaign, and stands as a step toward evidence‐based soil conservation.
Thermodynamic Study of Mehtylene Blue Adsorption and Photocatalytic Degradation on The N‐Doped TiO2 Thin Films: A DFT and Experimental Study
Authors: Duran (c) Freider , Díaz‐Uribe Carlos , Vallejo William , Vargas Ximena , Romero Bohorquez Arnold R. , Schott Eduardo , Zarate Ximena
Published: September 2024

N‐Doped TiO2 coatings (N‐TiO2) were synthesized and characterized. The effect of the doping process on the physical‐chemical properties and photocatalytic efficiency of Methylene Blue (MB) under visible light irradiation were studied. The bare TiO2 showed only anatase crystalline structure. Furthermore, after the doping process, a slight transition from anatase to rutile was verified. The HRXPS confirmed that the doping process was effective. The N2 sorption using the BET assay showed a slight increase in surface area after the doping process. MB adsorption kinetic showed also a slight increase for doped TiO2 films, showing as best fitting the Langmuir model. Furthermore, a modification on the electronic structure was observed, showed by the modification of the optical absorption profile in the doped material. The results showed that the MB adsorption on N‐TiO2 thin films was endothermic (▵H=11 kJ mol−1) and a spontaneous process (▵G=−6.45 kJ mol−1). We performed DFT calculations to three simulated doped‐structures. The Gap value, the global reactivity indexes and, the Fukui function isosurfaces are presented. Finally, the scavenger tests suggested that
and OH⋅ could be the main ROS driving the photocatalytic process.
Synthesis, Spectral Analysis, Antimicrobial Evaluation, Molecular Modelling, DFT, TD‐DFT and SAR Studies of Novel 4,5,6,7‐Tetrabromo‐1H‐benzo[d][1,2,3]triazole Derivatives
Authors: Maiti Nigam Jyoti , Ganguly Swastika
Published: September 2024

This study evaluated 14 new 4,5,6,7‐tetrabromo‐1H‐benzo[d][1,2,3]triazole derivatives (3a‐n) for their antimicrobial activities, identifying compound 3k as the most effective. In vivo oral toxicity tests confirmed its non‐toxic nature. Predictive ADME analysis indicated favorable drug development properties. Molecular docking and dynamics studies were performed to investigate the interactions of compound 3k with Mycobacterium TB (PDB ID 2X22) and glucosamine‐6‐phosphate synthase (PDB ID 2VF5). The reactivity properties and reactive sites were determined using DFT‐derived HOMO and LUMO orbitals, along with MEP, and ESP maps, providing insights into the electron density, electrophilicity, and nucleophilicity. The electronic properties of the TD‐DFT and IEFPCM models were analyzed in solvents such as acetonitrile, ethanol, and DMSO and results were compared using UV‐Vis spectroscopy. Structural–activity relationship (SAR) investigations elucidated biological activities.
In Silico Screening of Sulfonamide Derivatives against Glycolytic Enzymes Reveals Mutation‐Independent Interactions of Sulfisoxazole and Sulfamethazine
Authors: Dasgupta Jayashis , Malla Avirup , Gupta Suvroma , Sur Runa
Published: September 2024

Glycolysis is a highly conserved biochemical process that involves the sequential conversion of glucose to pyruvate and the generation of adenosine triphosphate (ATP), generating energy for cellular functions. This is carried out by several enzymes that play an important role in glucose metabolism. The sulfonamide group of drugs is commonly used as an antibiotic that inhibits the bacterial folic acid production pathway, although its effects on glycolytic enzymes are unclear. Since altered glycolytic enzyme expression is linked to a variety of metabolic disorders as well as cancer, the quest for new ligands against glycolytic enzymes is never over. We revealed that different sulfonamide derivatives interact with glycolytic enzymes with varying binding affinities. Among the selected sulfonamides, sulfisoxazole and sulfamethazine had greater binding scores to certain glycolytic enzymes than others. In silico point mutation analysis predicts that sulfisoxazole and sulfamethazine interact with certain glycolytic enzymes in a residue‐independent manner. This research generates a repository of the 2D interactions of sulfonamide derivatives with glycolytic enzymes, binding energies, impacts of induced point mutations on the local environment, and changes in protein structural flexibility. In the future, sulfisoxazole and sulfamethazine may be repurposed as specific glycolytic enzyme inhibitors to combat a variety of glycolysis‐related metabolic disorders.
Ligand Backbone Influenced Luminescent Properties of Mononuclear Zn(II)‐N3Py2 Compounds: Synthesis, Structures and Nitroaromatics Detection
Authors: Viegas Jeffrey L. , Chari Vishnu R. , Dhuri Sunder N.
Published: September 2024

Mononuclear Zn(II) compounds, [Zn(L1)](ClO4)2 (1) and [Zn(L2)](ClO4)2 (2), embedded with ligands, L1=N1‐(pyridin‐2‐ylmethyl)‐N2‐(2‐((pyridin‐2‐ylmethyl)amino)ethyl)ethane‐1,2‐diamine and L2=N1‐(pyridin‐2‐ylmethyl)‐N3‐(3‐((pyridin‐2‐ylmethyl)amino)propyl)propane‐1,3‐diamine are synthesized. Compound 1 is revisited, and structure‐function relation is compared with new compound 2. Single crystal X‐ray analysis revealed that compound 1 crystallizes in the tetragonal non‐centrosymmetric P41 space group while 2 crystallizes in a centrosymmetric monoclinic space group P21/c. The asymmetric unit consists of a crystallographically independent [Zn(L1)]2+cation in 1 while [Zn(L2)]2+cation in 2 and two unique perchlorate anions in both. IR spectra of 1 and 2 confirmed the vibrations due to organic ligands and tetrahedral perchlorates. PXRD confirmed the phase purity of powdered samples compared with theoretical PXRD patterns obtained from single‐crystal X‐ray diffraction data. NMR and ESI‐MS data suggested the phase purity and stability of compounds 1 and 2 in solution. Photoluminescence properties of compounds 1 and 2 have been investigated, considering their application in sensing explosive nitroaromatic compounds. Our results suggest that compound 1 is very selective in the chemical sensing of trinitrophenol (TNP) and dinitrophenol (DNP) in an aqueous medium compared to the reactivity of compound 2. The existence of spectral overlap in the absorption spectra of 2,4‐dinitrophenol (DNP) and 2,4,6‐trinitrophenol (TNP) with the emission spectrum of 1 or 2 indicates the operation of the resonance electron transfer (RET) mechanism.
In Silico Prediction of Antibacterial Activity of Quinolone Derivatives
Authors: Karim Tafsir , Almatarneh Mansour H. , Rahman Shofiur , Alodhayb Abdullah N. , Albrithen Hamad , Hossain Md. Mainul , Kawsar Sarkar M. A. , Poirier Raymond A. , Uddin Kabir M.
Published: September 2024

The rising antimicrobial resistance crisis has diminished the effectiveness of traditional antibiotics against pathogenic bacteria. This study addresses this urgent challenge by exploring the antibacterial potential of novel quinolone derivatives (1–33). Using computational in silico modeling to simulate biological interactions, we aimed to identify candidates with potent antibacterial activity. A total of 33 quinolone derivatives were assessed for their physicochemical properties and effectiveness against a range of clinically relevant pathogens, including methicillin‐resistant Staphylococcus aureus (MRSA), Klebsiella pneumoniae, Streptococcus pneumoniae, and Enterococcus faecalis. Molecular docking studies identified compounds 28, 29, 32, and 33 as having notable binding affinities, particularly against MRSA. Further molecular dynamics simulations of compound 29 confirmed its favorable stability and potential for disrupting MRSA, reinforcing the docking results and showing strong alignment with in vitro findings. These findings position compound 29 as a promising lead for developing alternative MRSA therapies and underscore the need for further in vivo studies to evaluate its therapeutic potential.
Oxygen‐Doped Graphitic Carbon Nitride for Electrochemical Uric Acid Sensing: Method Without Metals
Authors: Thakur Palak , Bhardwajj Vineet , Taunk Manish , Kumar Sunil , Seo Yongho , Fouad Dalia , Ataya Farid S. , Thakur Kamal Kishor
Published: September 2024

The present study examined potential benefits of heteroatom doping to manipulate the electrical structure and to enhance the efficiency of the sensor, with an emphasis on developing inexpensive, metal‐free electrochemical sensors. Melamine and ammonium oxalate were used as precursors in a one‐step thermal polymerization technique yielding oxygen‐doped graphitic carbon nitride (O‐gCN). Following synthesis, the material's structural and morphological properties were thoroughly examined using a multitude of analytical techniques, including EIS. A notable decrease in impedance was observed, suggesting improved conductivity. Additionally, the doping approach exhibited a noticeable improvement in reduction current receptivity and surface area as compared to unmodified graphitic carbon nitride (g‐CN). Utilizing both differential pulse voltammetry (DPV) and the classical cyclic voltammetry (CV) methods, we investigated the electro oxidation of uric acid (UA) as well as concentration dependence and selectivity studies using oxygen‐doped graphitic carbon nitride modified glassy carbon electrode (O‐gCN@GCE). O‐gCN@GCE demonstrated remarkable performance, allowing the detection of UA concentrations as low as 7.784 µAµM−1cm−2. Its low detection limit of 0.57 µM and wider linear range (5–120 µM) further highlighted its potential for extremely sensitive assays and its remarkable capacity to operate over a broad UA concentration range.
Engineering of (−)‐Limonene‐3‐Hydroxylase to Enhance Its Regioselectivity for Biosynthesis of (−)‐Menthol
Authors: Yan Jun‐Chi , Shou Chao , Pan Jiang , Xu Jian‐He , Li Chun‐Xiu
Published: September 2024

There is high market demand for (−)‐menthol because of its unique aroma and cooling properties. The first bottleneck encountered in the biosynthesis of (−)‐menthol in Escherichia coli is the low hydroxylation efficiency of (−)‐limonene‐3‐hydroxylase. Few known enzymes can hydroxylate the third carbon atom of (−)‐limonene. In this work, initially, we searched for new enzymes and screened a library of cytochrome P450BM3 variants aiming to improve catalysis of this reaction, but did not identify any variants with improved activity or regioselectivity. Then, through protein engineering of a cytochrome P450 monooxygenase variant from Pseudomonas putida (PpcamY96F/V247L), we obtained variant PpcamF87W/Y96F/L244I/V247L/V396A with regioselectivity of 93% (starting from 70%) toward (−)‐limonene without losing activity. Because of the improvement in regioselectivity, its turnover number was 1.5 times that of the starting enzyme. We analyzed the reasons for the improvement through molecular dynamics simulations. The new variant also exhibited 95% regioselectivity toward (+)‐limonene. This enzyme variant can be applied in biosynthesis of (−)‐menthol.
A Novel Structured Si‐Based Composite with 2D Structured Graphite for High‐Performance Lithium‐Ion Batteries
Authors: Kim Min Ji , Lee Inuk , Lee Jin Woong , Yoon Dowoong , Kim Jung Hyun , Lee Seungho , Kim Kwanghyun , Kim Patrick Joohyun , Choi Junghyun , Kang Yun Chan , Jung Dae Soo
Published: September 2024

Silicon is a promising alternative to graphite anodes for achieving high‐energy‐density in lithium‐ion batteries (LIBs) because of its high theoretical capacity (3579 mAh g−1). However, silicon anode must be developed to address its disadvantages, such as volume expansion and low electronic conductivity. Therefore, the use of silicon as composed with graphite and carbon anode materials is investigated, which requires properties such as a spherical morphology for high density and encapsulation of silicon particles in the composite. Herein, a graphite@silicon@carbon (Gr@Si@C) micro‐sized spherical anode composite is synthesized by mechanofusion process. This composite comprises an outer surface, middle layer, and core pore, which are formed by the capillary force arising from 2D structured graphite and pitch properties. This structure effectively addresses the intrinsic issues associated with Si. Gr@Si@C exhibits a high capacity of 1622 mAh g−1 and capacity retention of 72.2% after 100 cycles, with a high areal capacity 4.2 mAh cm−2. When Gr@Si@C is blended with commercial graphite, the composite exhibits high capacity retention and average Coulombic efficiency after cycling. The Gr@Si@C blended electrode exhibits a high energy density of 820 Wh L−1 with ≈16% metallic Si in the electrode (40 wt.% composite), enabling the realization of practical commercial LIBs.
Microheater Controlled Crystal Phase Engineering of Nanowires Using In Situ Transmission Electron Microscopy
Authors: Andersen Christopher R. Y. , Tornberg Marcus , Lehmann Sebastian , Jacobsson Daniel , Dick Kimberly A. , Mølhave Kristian S.
Published: September 2024

Crystal Phase Quantum Dots (CPQDs) offer promising properties for quantum communication. How CPQDs can be formed in Au‐catalyzed GaAs nanowires using different precursor flows and temperatures by in situ environmental transmission electron microscopy (ETEM) experiments is studied. A III‐V gas supply system controls the precursor flow and custom‐built micro electro‐mechanical system (MEMS) chips with monocrystalline Si‐cantilevers are used for temperature control, forming a micrometer‐scale metal–organic vapor phase epitaxy (µMOVPE) system. The preferentially formed crystal phases are mapped at different precursor flows and temperatures to determine optimal growth parameters for either crystal phase. To control the position and length of CPQDs, the time scale for crystal phase change is investigated. The micrometer size of the cantilevers allows temperature shifts of more than 100 °C within 0.1 s at the nanowire growth temperature, which can be much faster than the growth time for a single lattice layer. For controlling the crystal phase, the temperature change is found to be superior to precursor flow, which takes tens of seconds for the crystal phase formation to react. This µMOVPE approach may ultimately provide faster temperature control than bulk MOVPE systems and hence enable engineering sequences of CPQDs with quantum dot lengths and positions defined with atomic precision.