bluuebunny/crossref_metadata_2025 huggingface dataset:
Better preparedness for invasive crop pests in changing climate: Assessing the risk of western corn rootworm (Coleoptera: Chrysomelidae) colonization in global maize growing regions and future spread dynamics
Authors: Jin Zhenan , Xian Xiaoqing , Zhao Haoxiang , Li Ming , Guo Jianyang , Yang Nianwan , Wan Fanghao , Toepfer Stefan , Liu Wanxue
Published: September 2024

The establishment and spread of alien species in new areas pose a potential threat to global food security. Diabrotica virgifera virgifera LeConte is an invasive maize pest originally from Mexico, causing substantial economic damage to maize production across extensive areas of the United States and Europe. However, it has not yet invaded Asia or other regions. We used the Ensemble Model and Cellular Automaton to analyze the establishment and spread risk of this pest. The pest has not explored novel climates during past invasions, and the climatic ecological niche it occupied in Europe constitutes only a fraction of that in North America, indicating that the species still possesses the potential to spread further in Europe in the future. Currently, approximately 34% of global maize‐growing areas are at risk, with 25.5% facing a high establishment risk. By 2060, a significant northward spread is projected to occur in North America and Europe, while only a sporadic spread is expected in South America, Asia, Africa, or Oceania. Therefore, the adaptation of transnational management strategies may be necessary to prevent and control the risk of introduction and spread of this important maize pest into new areas of global maize production.
Tech expert provides guidance for understanding benefits, pitfalls of AI
Authors: McCarthy Claudine
Published: September 2024

About half of people who use artificial intelligence (AI) don’t want anyone else to know. That's because they’re worried about seeming replaceable in their jobs, especially if they work in academia. Or they’re concerned that AI use might not be permitted or that it qualifies as some form of cheating, according to Beth Ziesenis, owner of yournerdybestfriend.com.
Busting five higher education myths
Authors: Dennis Marguerite J.
Published: September 2024

A myth is a widely held but false belief or idea. Although there are more than five, I have identified five myths in higher education today that I think will be of interest to deans, administrators, and researchers.
Pregaming normalizes culture of drinking, drug use
Authors: Sutton Halley
Published: September 2024

Pregaming, tailgating, or other party activities revolving around alcohol before athletic events on college campuses can have dire and long‐lasting effects on students, according to a recent study from Texas A&M University.
Electro‐Co‐Polymerisation of Polypyrrole‐Polyaniline Composites in Ionic Liquids for Metal‐Free Hydrogen Evolution Electrodes
Authors: Sharma Chhavi , Negi Yuvraj Singh , Parida Kaushik , Dale Sara
Published: September 2024

Pure organic films consisting of polypyrrole, polyaniline and a composite of polypyrrole and polyaniline electrodeposited in the ionic liquid EMIM‐TFSI onto mesoporous carbon electrodes are tested for their hydrogen evolution reaction capabilities. The use of these intrinsically conducting polymers is seen as a way of stepping away from expensive and rare metallic catalysts. Co‐polymerisation of polypyrrole and polyaniline in a 1 : 10 ratio in EMIM‐TFSI was found to be doped with the TFSI− anion and be much more active to the hydrogen evolution reaction when compared to pure polymers. Tafel analysis of the composite gave a value of 144 mV/dec indicating that the Volmer step is the rate limiting step. However, stability tests showed an improvement in the composite's overpoential performance for the hydrogen evolution reaction.
W‐schemes in spectral methods for reaction‐diffusion equations
Authors: Pulch Roland
Published: September 2024

We consider reaction‐diffusion equations, which are parabolic systems of partial differential equations. Assuming periodic boundary conditions in space, a multidimensional Fourier transform can be used. A spectral method yields an initial value problem of a stiff system of ordinary differential equations for time‐dependent Fourier coefficients. We investigate the application of Rosenbrock‐Wanner W‐schemes in the time integration of the ordinary differential equations including step size selection. Results of numerical computations are presented using a Turing system in two space dimensions.
Integrating psychiatry into basic clinical skills: A three‐year nationwide quantitative assessment of postgraduate training programs
Authors: Tamune Hidetaka , Fujikawa Hirohisa , Harada Hiroyuki , Kodama Tomoyuki , Sasaki Masaaki , Sone Daichi , Sekine Miwa , Ito Masanobu , Kato Tadafumi , Nishizaki Yuji , Tokuda Yasuharu
Published: September 2024

Aim

The aim of this study was to develop quantitative outcome indicators for psychiatric training programs integrated into the General Medicine In‐Training Examination (GM‐ITE) and to investigate which characteristics correlate with high scores in psychiatry.

Methods

A nationwide cross‐sectional study was conducted over 3 fiscal years (2021–2023). An anonymous online questionnaire was distributed to postgraduate year 1 and 2 residents who completed the GM‐ITE. The primary outcome was GM‐ITE score, with a particular focus on psychiatry. Multiple‐choice questions for the psychiatry field were created by board‐certified psychiatrists with various subspecialties, then reviewed and piloted. Multiple regression analysis examined correlations between GM‐ITE score and various resident and facility characteristics.

Results

A total of 18,226 residents participated over the 3 years, of whom 5%–6% aspired to specialize in psychiatry. Quantitative scores were effective in the psychiatry field across all 3 years. Psychiatry aspirants had lower scores in internal medicine, emergency, and total scores but higher scores in psychiatry. Residents from university hospitals had lower psychiatry scores, while the number of psychiatry beds and supervising psychiatrists did not correlate with higher psychiatry scores. These findings indicate the need for psychiatric training programs distinct from general internal medicine and emergency training.

Conclusion

Based on these quantitative psychiatry scores, this study highlights the necessity of improving physical assessment skills during residency for psychiatry aspirants, who score higher in psychiatry. Future research should identify effective training programs and facility practices that lead to higher psychiatry scores among residents, and thereby better integrate psychiatry into basic clinical skills.
Design and implementation of a multicenter protocol to obtain impulse oscillometry data in preterm children
Authors: Tsukahara Katharine , Ren Clement L. , Allen Julian , Bann Carla , McDonough Joseph , Ziolkowski Kristina , Clem Charles C. , DeMauro Sara B.
Published: September 2024

Importance

Objective measures of lung function are critical for assessing respiratory outcomes of prematurity. Among extremely low gestational age neonates (ELGANs) (< 29 weeks gestational age), high rates of neurodevelopmental impairment may interfere with lung function testing. Impulse oscillometry (IOS) is a noninvasive test of respiratory system mechanics not requiring forced expiration.

Objective

To describe a multicenter study design for respiratory follow‐up testing in a cohort with a high rate of extreme prematurity.

Methods

School‐age children enrolled in two prior trials of ELGANs and term controls were assessed by IOS at five centers. Groups consisted of children with prematurity with a high incidence of bronchopulmonary dysplasia, children with prematurity with no or minimal lung disease, and healthy term children. A rigorous centralized review process reviewed IOS studies for technical acceptability. Approach to design and implementation, rates of feasibility and success, and characteristics of participants are described.

Results

A total of 243 children were recruited, of whom 239 (98%) attempted oscillometry. There were high rates of technical acceptability across all three cohorts (85%–90% of attempted tests), and across all five centers (80%–94% of attempted tests). Respiratory and neuromotor clinical factors associated with testing failure included a higher number of days on ventilation during neonatal intensive care, a history of intraventricular hemorrhage grade 3 or 4, and gross motor functional impairment.

Interpretation

We report high rates of feasibility and success of oscillometry in a large multicenter ELGAN population, in whom neurological and developmental comorbidities likely play a confounding role.
Statistical modeling and optimization of process parameters for additive manufacturing of styrene–ethylene–butylene–styrene block copolymer parts using solvent cast 3D printing technique
Authors: Kumar Arun , Pandey Pulak Mohan , Jha Sunil , Banerjee Shib Shankar
Published: September 2024

Additive manufacturing of thermoplastic elastomers is challenging using fused deposition modeling due to their high melt viscosity, low column strength, and poor fusion among layers. Solvent‐cast 3D printing (SC‐3DP) is an efficient alternative to successfully 3D print such materials. However, selection of suitable 3D printing parameters is crucial to realize parts with optimum physicomechanical properties. In this work, statistical modeling and SC‐3DP parameter optimization for styrene–ethylene–butylene–styrene (SEBS) block copolymer were performed. The effect of 3D printing process parameters on shrinkage, relative density, and tensile strength was analyzed using response surface methodology. Experiments were planned as per central composite design and analysis of variance was performed to evaluate the significant parameters. SEBS content in the polymer solution significantly affected the shrinkage of SC‐3DP samples. Moreover, relative density and tensile strength were significantly affected by print speed and layer height. A significant interaction between print speed and layer height was also noticed for tensile strength and relative density of printed samples. Multi‐objective optimization using genetic algorithm was also performed to minimize shrinkage and maximize relative density and tensile strength. Finally, a case study was conducted comparing the physicomechanical properties of SC‐3DP samples printed at optimized process parameters and compression molded samples.

Highlights

Statistical models were developed using response surface methodology.

Genetic algorithm based multi‐objective optimization was performed.

Optimum solvent‐cast 3D printing (SC‐3DP) process parameters were determined.
Fabrication and characterization of poly(fullerene) thin films for gas sensors
Authors: Simõis André VS , Borro Marcelo S , Medina Maria ERS , Riga Luiz A , Ferreira Nyara D , Silva Pedro L , Ramanitra Hasina H , Stephen Meera , Souza Nara C , Hiorns Roger C , Agostini Deuber LS , Olivati Clarissa A
Published: September 2024

Ammonia, despite being a naturally generated compound in the metabolic process, can be harmful to health in higher concentrations. In this context, sensor devices are directly related to health and safety measurements to detect the presence of such substances. In this work, we study materials derived from fullerene, a material with a high electron affinity. We characterize three fullerene derivatives, namely PCBM, OPCBMMB and PPCBMB, and verify their applicability as ammonia sensors. The materials were studied in the form of thin films, produced by Langmuir–Schaefer and drop‐casting techniques. Optical characterization was performed using UV–visible spectroscopy while morphological characteristics were studied using atomic force microscopy (AFM) and optical microscopy (OM). Current versus voltage and current versus time measurements were performed in order to determine the films' conductivities, electrical resistances and gas‐sensing properties. UV–visible absorption was observed at lower wavelengths, with peaks in the UV region. In the electrical measurements, differences were observed between the deposition techniques, with the Langmuir–Schaefer films showing a higher conductivity than the drop‐casting films. AFM and OM also showed differences in the film surfaces between the techniques, with a rougher surface on the drop‐casting films. When exposed to ammonia, the materials showed electrical responses at every cycle, with a significant increase in their electrical responses. © 2024 Society of Chemical Industry.
Arabidopsis apoplast TET8 positively correlates to leaf senescence, and tet3tet8 double mutants are delayed in leaf senescence
Authors: Zimmerman Jayde A. , Verboonen Benjamin , Harrison Hanson Andrew P. , Arballo Luis R. , Brusslan Judy A.
Published: September 2024

Extracellular vesicles (EVs) are membrane‐bound exosomes secreted into the apoplast. Two distinct populations of EVs have been described in Arabidopsis: PEN1‐associated and TET8‐associated. We previously noted early leaf senescence in the pen1 single and pen1pen3 double mutant. Both PEN1 and PEN3 are abundant in EV proteomes suggesting that EVs might regulate leaf senescence in soil‐grown plants. We observed that TET8 is more abundant in the apoplast of early senescing pen1 and pen1pen3 mutant rosettes and in older wild‐type (WT) rosettes. The increase in apoplast TET8 in the pen1 mutant did not correspond to increased TET8 mRNA levels. In addition, apoplast TET8 was more abundant in the early leaf senescence myb59 mutant, meaning the increase in apoplast TET8 protein during leaf senescence is not dependent on pen1 or pen3. Genetic analysis showed a significant delay in leaf senescence in tet3tet8 double mutants after 6 weeks of growth suggesting that these two tetraspanin paralogs operate additively and are positive regulators of leaf senescence. This is opposite of the effect of pen1 and pen1pen3 mutants that show early senescence and suggest PEN1 to be a negative regulator of leaf senescence. Our work provides initial support that apoplast‐localized TET8 in combination with TET3 positively regulates age‐related leaf senescence in soil‐grown Arabidopsis plants.
The epsilon toxin from Clostridium perfringens stimulates calcium‐activated chloride channels, generating extracellular vesicles in Xenopus oocytes
Authors: Cases Mercè , Dorca‐Arévalo Jonatan , Blanch Marta , Rodil Sergi , Terni Beatrice , Martín‐Satué Mireia , Llobet Artur , Blasi Juan , Solsona Carles
Published: September 2024

The epsilon toxin (Etx) from Clostridium perfringens has been identified as a potential trigger of multiple sclerosis, functioning as a pore‐forming toxin that selectively targets cells expressing the plasma membrane (PM) myelin and lymphocyte protein (MAL). Previously, we observed that Etx induces the release of intracellular ATP in sensitive cell lines. Here, we aimed to re‐examine the mechanism of action of the toxin and investigate the connection between pore formation and ATP release. We examined the impact of Etx on Xenopus laevis oocytes expressing human MAL. Extracellular ATP was assessed using the luciferin‐luciferase reaction. Activation of calcium‐activated chloride channels (CaCCs) and a decrease in the PM surface were recorded using the two‐electrode voltage‐clamp technique. To evaluate intracellular Ca2+ levels and scramblase activity, fluorescent dyes were employed. Extracellular vesicles were imaged using light and electron microscopy, while toxin oligomers were identified through western blots. Etx triggered intracellular Ca2+ mobilization in the Xenopus oocytes expressing hMAL, leading to the activation of CaCCs, ATP release, and a reduction in PM capacitance. The toxin induced the activation of scramblase and, thus, translocated phospholipids from the inner to the outer leaflet of the PM, exposing phosphatidylserine outside in Xenopus oocytes and in an Etx‐sensitive cell line. Moreover, Etx caused the formation of extracellular vesicles, not derived from apoptotic bodies, through PM fission. These vesicles carried toxin heptamers and doughnut‐like structures in the nanometer size range. In conclusion, ATP release was not directly attributed to the formation of pores in the PM, but to scramblase activity and the formation of extracellular vesicles.
Discovery, research and development of axalion® active insecticide: dimpropyridaz†
Authors: Hodges Desirée
Published: September 2024

Dimpropyridaz is a novel insecticide active ingredient (a.i.) for the control of piercing and sucking pests. The discovery of dimpropyridaz included the synthesis of thousands of compound analogs which were investigated for their potential efficacy and registrability. Dimpropyridaz is the sole representative of the pyridazine pyrazolecarboxamide class, Insecticide Resistance Action Committee (IRAC) Group 36. The novel mode of action is characterized by disrupting the function of an insect's chordotonal organs in a way that is distinctly different from IRAC Groups 9 and 29. Dimpropyridaz demonstrates translaminar and systemic effects as well as high selectivity, providing both application flexibility and, when applied according to the label, beneficial organism, and environmental compatibility. Dimpropyridaz, powered formulations will be available in select markets, covering a broad range of vegetable, fruit, row crop, and ornamental production segments. Dimpropyridaz also has commercial registered name: Axalion Active. This review will focus on a broad outline of the chemical preparation, regulatory overview, and select biological performance and represents a summary of the information shared during the invited lecture at the 15th IUPAC (International Union of Pure and Applied Chemistry) International Congress of Crop Protection Chemistry held in New Delhi, India in March 2023. © 2024 BASF. Pest Management Science published by John Wiley & Sons Ltd on behalf of Society of Chemical Industry.
Synthesis and antifungal activity of novel piperidinyl thiazole derivatives
Authors: Shanbhag Gajanan , Naik Maruti , Wagh Dnyaneshwar , Autkar Santosh , Hagalavadi M Venkatesh , Wachendorff Ulrike , Pabba Jagadish , Klausener Alexander
Published: September 2024

BACKGROUND

As an investigative program around the development of novel oomycetes fungicides, a systematic exploration of piperidinyl thiazole fungicides employing a bioisosteric replacement strategy was planned.

RESULTS

A series of novel piperidinyl thiazole analogues were designed, synthesised, and evaluated as fungicides in vitro and in vivo against three oomycete fungal pathogens: Phytophthora infestans (P. infestans), Plasmopara viticola (P. viticola), and Pseudoperonospora cubensis (P. cubensis). Variation at four different regions of piperidinyl thiazole fungicides like Oxathiapiprolin and Fluoxapiprolin was considered. All variations delivered excellent in vitro and in vivo activity against P. infestans at extremely low concentrations. O‐linked heterocyles, bicyclic piperidines, and sulfoximine‐substituted aryls demonstrated the most robust transfer of in vitro activity into the greenhouse, while pyridones, acylated sulfoximines, and sultams showed less consistent results concerning the transfer. Specific compounds were selected for deeper evaluation of oomycetes activity. Several of them with representatives of all the series showed an excellent in vivo activity against P. viticola and P. cubensis. Among the most active compounds, P14 and P25 were further profiled in advanced studies and were found to have a robust curative potential. P14, P15, and P25 provided excellent control of P. infestans (in potato), P. viticola (in grapes), and P. cubensis (in cucumber) in field trials at dose rates of 20 and 30 g per hectare.

CONCLUSIONS

A bioisosteric replacement strategy was successfully employed to identify novel piperidine thiazole derivatives with robust and commercially interesting control of oomycetes diseases in the greenhouse and under field conditions. A systematic exploration of various modifications of the piperidine thiazole class and their structure activity relationships was described. © 2024 Society of Chemical Industry.
Common cocklebur (Xanthium strumariumL.) interference in grain sorghum [Sorghum bicolor (L.) Moench]: the influence of weed and crop density
Authors: Amare Tesfay , Tessema Taye , Bekeko Zelalem , Mesfine Tewodros
Published: September 2024

BACKGROUND

The common cocklebur (Xanthium strumarium L.) is an invasive weed species in the Asteraceae family that probably originated in Central or South America but has now spread worldwide, where it infests numerous crop fields, including sorghum. It is also a significant invasive weed in various parts of Ethiopia, including the eastern region. In this study field experiments were conducted to investigate the effect of various densities of sorghum and X. strumarium on their growth and reproductive output at Haramaya and Babile Research Stations of Haramaya University in Eastern Ethiopia during the 2022/2023 growing seasons.

RESULTS

Sorghum yield loss was greatly affected by X. strumarium density, reaching maximum yield losses of 79.2% and 93.1% at the maximum weed density at Haramaya and Babile, respectively. The presence of X. strumarium in sorghum resulted in reduced aboveground dry matter and leaf area index (LAI). The extent of this reduction depended on the density of X. strumarium. As crop density increased, X. strumarium dry matter, LAI, and bur production m−2 decreased. The highest bur production per unit area for X. strumarium was observed at its highest density (16 plants m−2) with 1097 and 869 burs per unit area at Haramaya and Babile, respectively.

CONCLUSION

These results indicated that higher densities of sorghum were effective in suppressing the bur production of this weed, leading to reduced yield loss. Therefore, sorghum competitiveness against X. strumarium can be improved using higher crop densities. This could play a key role in weed management by reducing the use of herbicides and mechanical controls, thereby forming an important part of integrated weed management. © 2024 Society of Chemical Industry.
Air leak phenotyping by mandibular jaw movement analysis in CPAP therapy: Key insights for practitioners
Authors: Martinot Jean‐Benoit , Hostaux Lorent , Malhotra Atul , Hwang Dennis , Pépin Jean‐Louis
Published: September 2024

Monitoring unintentional air leaks in continuous positive airway pressure (CPAP) treatment for obstructive sleep apnea (OSA) is essential for therapy success. While leaks are often attributed to improperly sealed masks, mouth openings may also cause them, requiring interventions. Recent studies demonstrated distinctive mandibular jaw movement (MJM) signal patterns during sleep related to respiratory events and sleep stages. Analysing MJM during CPAP treatment reveals air leak peaks coinciding with maximal MJM amplitude during obstructive events, and air leak decreases corresponding to arousals. Examining leaks with MJM offers valuable insights into their origins and might open new avenues for CPAP management.
Successful treatment of tracheal stenosis due to a broken uncovered metallic stent placed over 20 years ago in a patient with recurrent polychondritis using argon plasma coagulation and airway ballooning
Authors: Takigawa Yuki , Sato Ken , Kudo Kenichiro , Ichikawa Takeru , Sasano Yuto , Matsumoto Shoichiro , Inoue Tomoyoshi , Fujiwara Miho , Matsuoka Suzuka , Watanabe Hiromi , Sato Akiko , Fujiwara Keiichi , Shibayama Takuo
Published: September 2024

A woman in her mid‐60s with recurrent polychondritis was admitted to our hospital due to airway stenosis secondary to an uncovered metallic stent. She underwent a bronchoscopic intervention under general anaesthesia. During the procedure, the stent fracture was cauterized using Argon Plasma Coagulation (APC) cauterisation, performed with argon flow at 1 L/min and power set at 70 W. APC cauterisation caused the stent wire to flex circularly, gradually improving the stenosis. Tracheal dilatation was then performed using an airway balloon. Following the ballooning, a thin bronchoscope was easily passed through the lower trachea, and the left and right main bronchi were observed; therefore, the procedure was completed without any complications. APC coagulation and airway ballooning are viable choices for the temporary treatment of airway stenosis due to broken metallic stents.
Dynamic event‐triggered model‐free adaptive control for networked control systems with random packet loss
Authors: Sun Jinggao , Lu Huiyong , Yan Huaicheng , Kou Zhicheng
Published: September 2024

A novel dual‐channel dynamic event‐triggered model‐free adaptive control method with compensation is proposed for nonlinear networked control systems (NCSs) subjected to random packet loss. In order to tackle the issue of redundant data transmission, a dual‐channel triggering control framework is designed, where data transmission only occurs upon meeting the triggering conditions. Compared with the traditional static event‐triggered schemes with fixed triggering thresholds, the proposed method allows for dynamically adjustable triggering thresholds. This means that the number of data transmissions in the forward and feedback channels can be further reduced. In addition, considering the detrimental impact of random packet loss and output event‐triggered on the system, compensation is applied to the system's output data using the linear data model of the nonlinear system, which is directly derived from I/O data without incorporating any other mechanistic model information, thereby ensuring optimal control performance. In contrast to existing results, the proposed control strategy can enhance system performance while conserving network communication resources. The effectiveness and superiority of the proposed scheme have been validated through two simulations.
Theoretical Insight of Structural Effects on Bridge Mononitration of Tetrasubstituted p‐tert‐Butylcalix[4]Arenes
Authors: Fan Shuai , Pang Yu‐Long , Sun Fei‐Fei , Bao Xiao‐Yun , Li Guo‐Zhuang , Liu Yang‐Ping , Wang Shu‐Qing , Li Shao‐Yong
Published: September 2024

In order to deeply understand calix[4]arene bridge mononitration, four representative tetrasubstituted p‐tert‐butylcalix[4]arenes were selected as substrates to theoretically explore calix[4]arene structural effects. Based on our proposed mechanism, the four corresponding calix[4]arene bridge radicals were artificially constructed. Then, three different levels of density functional theory (DFT) were used to calculate their pertinent species energies in radical generations and radical spin densities. The nitration differences of these four substrates were tentatively interpreted through comparison of their reaction activation energies in radical generations and radical stability. As a result, Gibbs activation free energies in radical generations cannot rationally interpret their nitration behaviors while radical stability can, which are characterized with radical stability energies (RSEs) and center carbon spin densities (SDcs). From radical structural analysis, it can be concluded that aromatic ring inversion is remarkably beneficial to enhance calix[4]arene bridge radical stability through strengthening spin delocalization onto their connecting aromatic rings, whereas a substituent with large steric hindrance is unbeneficial due to weakening spin delocalization. The theoretical analysis of radical intrinsic structural effects on their spin delocalizations provides guidance in designing new efficient calix[4]arene‐based substrates.
Biocompatible Quince Seed Mucilage Hydrogel: A Versatile Platform for Efficient Drug Delivery of Ceftriaxone with Enhanced Adsorption Properties
Authors: Moghadam Rezvane Maleki , Hassani Zahra , Fozooni Samieh , Malekshah Rahime Eshaghi , Yoosefian Mehdi
Published: September 2024

The objective of this study was to explore the applicability of biocompatible quince seed mucilage hydrogel as a promising material for drug delivery systems. In this investigation, the hydrogel was synthesized through the graft copolymerization of acrylic acid and allyl polyvinyl alcohol onto quince seed mucilage in an aqueous solution under an argon atmosphere. Characterization of the synthesized hydrogel was performed using Fourier‐transform infrared spectroscopy (FTIR), field emission scanning electron microscope (FE‐SEM), and thermogravimetric analysis (TGA). Subsequently, the developed hydrogel served as a carrier for ceftriaxone antibiotic release in both distilled water and a buffer solution with a pH of 7.4. The results demonstrated an impressive encapsulation efficiency of 96.1% for ceftriaxone within the hydrogel matrix. Additionally, the adsorption properties of ceftriaxone onto the proposed hydrogel structures (I, II, and III) were theoretically investigated in the aqueous phase using Monte Carlo adsorption locator calculations in Materials Studio2017. Our findings revealed strong adsorption on structure (III) compared to structures (I and II), with respective theoretical energies of −2.836 kcal/mol, −2.840 kcal/mol, and −2.127 kcal/mol. Therefore, the proposed hydrogel structure (III) emerges as a promising candidate for drug delivery applications, emphasizing its potential as an efficient carrier system.
Mechanical, Thermal, and Sound Properties of Bamboo‐Powder‐Filled Polyurethane Composites
Authors: Yeşilyurt Ayşenur , Parın Fatma Nur , Uysal Naci
Published: September 2024

Bamboo, which is called “green gold” because of its sustainability characteristics, has many wonderful properties that make it environmentally friendly. In this study, polyurethane (PU) composites used in the automotive industry were produced by adding different amounts of bamboo powders (1, 2.5, 5, 7.5, 10 and 15%, w/v) to PU foams. In this regard, density, light and stereomicroscopic analysis, thermal conductivity, spectroscopic analysis, and mechanical (compression) test have been performed. Further, sound absorption analysis and contact angle analysis have been carried out. Optical and stereomicroscopes showed average pore sizes with range of 258–482 µm. As the bamboo powder increased, the contact angle values decreased from 129 ° to 88 °. Compression force deflection values of the samples declined from 1850 to 360 g/cm2. Similar to the mechanical properties, the thermal conductivities of the PU foams decreased. However, in regards to FT‐IR, no chemical reactions were observed between PU matrix and bamboo powder. The sound absorption test results showed that bamboo powder filled PU foams are sound absorption materials and that rigid PU foam with 2.5% (w/v) (PU‐2.5) bamboo powder sample had better sound absorption properties than the bamboo‐powder‐unfilled rigid PU foam (PU‐0), with an average sound absorption coefficient value of 0.86 at 6300 Hz and 0.71 in the range of 1600–6300 Hz.
Catalyst Free Synthesis of 4‐Aryl/Alkylamino‐1,2‐Naphthoquinones: Applications in Fluorescence Microscopy
Authors: Nagar Bhawana , Agrawal Tanya , Rakshit Tatini , Bijayi Dhar Basab
Published: September 2024

An efficient one‐step reagent‐free synthesis of 4‐Aryl/alkylamino‐1,2‐naphthoquinones in water and iPrOH (1 : 1) mixture was carried out at room temperature (RT) using 4‐amino‐3‐hydroxynaphthalene‐1‐sulfonic acid and various primary and secondary aryl and alkyl amines. The reaction did not proceed in the absence of air or oxygen. In all cases, good yields (isolated yield: ≥65 %) were observed. The compounds exhibited fluorescence emission bands (400–470 nm) in the visible region upon excitation at their respective λmax values (330–350 nm). We evaluated in vitro cytotoxicity of some of the derivatives against two human breast cancer cell lines (MCF‐7, and MDA‐MB‐231) using the WST‐1 assay. The naphthoquinone derivatives did not show any cytotoxic effects at concentration levels relevant to cellular fluorescence imaging. The imaging experiments revealed that a few of the derivatives hold the potential to be used as cellular fluorescent imaging probes.
Development of Potential Electrocatalyst: Highly Multiporous WO3–rGO Nanocomposites for Enhancing Electrocatalytic Oxygen Evolution Reactions
Authors: Mondal Aniruddha , Srivastava Prarthana , Singh Anand Prakash , Fatehmulla Amanullah , Mandari Kotesh Kumar
Published: September 2024

The development of sustainable energy technologies, such as fuel cells and metal–air batteries, necessitates the use of a highly efficient electrocatalyst for the oxygen evolution process. The fabrication of WO3–rGO nanocomposites results in the formation of a multiporous nanostructure. The catalytic activity of highly multiporous WO3–rGO nanocomposites containing multiporous nanostructures is shown to be significant. The catalyst has the potential to facilitate highly reactive anodic oxygen reactions, hence augmenting the synergistic impact of interfacial charge transfer and the porous structure of WO3–rGO nanocomposites. The findings of this work indicate that the use of WO3–rGO nanocomposites as electrocatalysts exhibits a considerable overpotential value of 350 mV, a Tafel slope of 67 mV dec−1, good stability, roughness factor, and turnover frequency for the process of oxygen evolution in real‐world scenarios.
Synthesis, Characterization, Spectroscopic, and Electrochemical Investigation of Inclusion Complex of Ethyl Cinnamate with γ‐Cyclodextrin for Antibacterial Studies
Authors: Vellaisamy Kannan , Shanmugasundram Esakkimuthu , Ganesan Vigneshkumar , Senguttuvan Saivaraj , Thambusamy Stalin
Published: September 2024

We synthesized cinnamic acid derivatives of ethyl cinnamate (EC) and analyzed the resulting products using 1H‐NMR and FTIR spectroscopy. The formation of the confirmed EC and γ‐Cyclodextrin inclusion complex is investigated through UV–vis and fluorescence spectroscopy. Cyclic voltammetry techniques are employed to analyze the formation of the inclusion complex. By using Job's plot, the stoichiometric ratio of the inclusion complex is found to be 1:1, and the binding constant (K) is calculated through the Benesi‐Hildebrand plot. Furthermore, we calculated the thermodynamic parameters (ΔG) using the Gibbs‐Helmholtz free energy equation, indicating that the formation of this inclusion complex is spontaneous. The molecular interaction between EC and the hydrophobic cavity of γ‐CD is characterized using 2D NMR (ROESY), revealing their specific interactions. Research highlights the need for antibacterial studies due to the rise of new infectious diseases. Specifically, the study investigates the antibacterial activity of inclusion complexes compared to the guest molecule alone.
DFT/TDDFT Investigation of the Effect of Electron Acceptor Groups on Photovoltaic Performance Using Phenothiazine‐Based D‐Ai‐π‐A Dyes for DSSC Applications
Authors: Sekkat Yassir , Fitri Asmae , Britel Omar , Benjelloun Adil Touimi , Mcharfi Mohammed , Benzakour Mohammed
Published: September 2024

This review focuses mostly on organic dye‐sensitized solar cells, as they are an attractive, environmentally friendly alternative to traditional silicon solar cells for the production of renewable energy at a lower cost. The dye chromophore is recognized as the central component of the DSSC device. To improve the electrochemical, photovoltaic, and absorption properties of organic sensitizing dyes, we have designed a series of eight new dyes Pi (i = 1.8) based on the DPA‐2 architecture (the reference molecule). We have investigated the effects of internal absorption of different acceptor groups in D‐Ai‐π‐A before and after binding to the TiO2 cluster surface on the ability to inject electrons into the surface. The benzophenothiazine is the D donor, the π‐spacer is furan, and the A acceptor is cycnoacrylic acid. We are using time‐dependent density functional theory (TD‐DFT), and density functional theory (DFT) in our quantum calculations. It is theoretically possible to predict suitable candidates for the DSSC device and identify correlations between their structure and properties by using DFT and TD‐DFT simulations to thoroughly study in detail electronic structures, natural binding orbital (NBO), analysis of UV‐visible absorption spectra, parameters influencing short‐circuit current density (JSC), open‐circuit voltage (VOC), and intramolecular charge transfer (ICT). Additionally, the relationship between optoelectronic properties and molecular structure was investigated, and the effect of auxiliary acceptor groups (Ai) on the primary photovoltaic properties of the reference molecule DPA‐2. The results show that by changing the internal acceptor to DPA‐2 could create a more coplanar and rigid structure. This would cause the energy gap (Eg) for each of the dyes created to significantly shrink, reducing it from 2.29 to 1.38 eV. The absorption spectra's λmax for each dye would also change color, this was because the acceptor moiety Ai of the phenothiazine moiety changed when it came to DPA‐2 (not including compounds P1 and P4). In contrast, P6 and P7 dyes demonstrate an absorption range beyond 500 nm, implying a more efficient utilization of sunlight in the visible spectrum compared to other dyes. Furthermore, all organic dyes show a robust LHE performance (0.919 to 0.993), correlating with the lowest ΔGreg values (0.097 to 0.356) and the most negative ΔGinject values (−2.067 to −1.121). The power conversion efficiency of PCE and JSC could increase according to these results. Therefore, theoretical research into adding a second internal acceptor group to the D‐Ai‐π‐A structure should produce new methods for improving solar energy output.
Arsenic Adsorption in Subunits of Metal‐Organic Frameworks—A DFT Approach to Assist Water Treatment
Authors: de Oliveira Aline , Leite Heitor Gonçalves , Parreiras Vívian Assis , Silva Juliana Cecília de Mendonça
Published: September 2024

The removal of arsenic compounds from water is classified as an urgent concern by the World Health Organization, since many of these species are hazardous to human health. However, the conventional water treatments are not able to extract them, which makes the development of new methodologies of arsenic removal noteworthy. The application of metal‐organic frameworks (MOFs) as adsorbents to attend this purpose is very promising, because these materials can be intelligently built for the desired application. In this work, the performance of common subunits usually found in MOFs were individually evaluated for the adsorption of some arsenic species through computer simulations based on density functional theory (DFT). Thus, important information at molecular level was obtained, which can assist the design of an optimized adsorbent. Three factors were identified to strengthen the adsorption: ionic coordinate bond, hydrogen bonds, and cycle formation. Furthermore, the evaluated subunits showed to be proper for the removal of HAsO2, once the change in the Gibbs free energy was up to −30.8 kcal mol−1. The comparison with possible coexistent species showed that Cl−, , and
can interfere with adsorptive process depending on the MOF composition and on the arsenic species to be removed from water.
Computational Analysis of Phase I Metabolism in Clinically Studied Flavoalkaloids: Molecular Docking, MMGBSA Binding Energy Calculations, and Molecular Dynamics Simulations
Authors: Kallurkar Kailas V. , Thakur Shikha , Jadhav Hemant R. , Bharate Sandip B.
Published: September 2024

Flavoalkaloids, a potent class of cyclin‐dependent kinase inhibitors, have undergone extensive clinical trials across various cancer types. Among them, flavopiridol, riviciclib, and voruciclib are the most advanced candidates. These molecules are lipophilic and possess functional groups conducive to both phase I and phase II metabolism in the liver. This study employs in‐silico methods to identify the potential cytochrome P450‐mediated sites of phase I metabolism (SOM) in these compounds. According to two web‐server‐based predictions, the N‐methyl group was identified as the primary SOM in these compounds, showing the highest probability score for involvement of CYP3A4. Docking studies conducted using both Glide and the induced‐fit method further confirmed N‐demethylation as a significant metabolic pathway predominantly catalyzed by CYP3A4. The distance between the N‐methyl group of the docked ligands and the iron atom of the heme ranged from 3 to 7 Å, with flavopiridol's N‐methyl group positioned closest to the heme iron at 3.16 Å. The 100 ns molecular dynamic simulations additionally validated the stability of the interaction between flavoalkaloids and the heme Fe. Similarly, the docking‐based SOM predictions matched the experimental SOM  for other approved drugs. Thus, employing docking‐based SOM predictions holds potential for enhancing lead optimization efforts in future medicinal chemistry research.
An Assessment of the Properties of Green Composites Utilizing a Variety of Bio‐Based Crosslinkers
Authors: Baishya Jurita , Maji Tarun K.
Published: September 2024

Bio‐based materials as crosslinkers for composites have gained attention for their nontoxic, cost‐effective benefits. Using eco‐friendly crosslinkers enhances the properties of the composites and promotes sustainable manufacturing practices too. This study aimed to compare the efficacy of citric acid (CA), itaconic acid (IA), and tannic acid (TA), derived from plant‐based sources, as crosslinkers in the creation of green composites. In this work, compression molding technique was employed for producing composites using coconut fiber as the reinforcing agent and methacrylic anhydride modified epoxidized linseed soybean oil (MAELSO) as the resin. The amount of crosslinkers was varied between 5, 10, and 15 (wt%) to achieve this. Nuclear magnetic resonance spectroscopy confirmed the successful modification of the resin. Fourier transform infrared spectroscopy revealed interactions between components of the composites. Biocomposites loaded with 5 wt% of CA showed 1268 and 92% increase in tensile strength and 1098 and 49% increase in flexural strength compared to those of similar wt% of TA‐ and IA‐based composites respectively. Similarly, the impact strength for CA‐based composite was 84.94 J/m against 168.74 J/m for IA and 330.85 J/m for TA‐based composites. Additionally, composites containing 5 wt% CA exhibited the highest levels of chemical resistance, flame retardancy, and thermal stability. Thus the results suggest that citric acid can serve as an effective crosslinker to fabricate environmentally acceptable composite materials that are suitable for long‐term use. This is noteworthy as it can pave the way for the production of sustainable and eco‐friendly materials, which can be used in various industrial and commercial applications.
Organic–Inorganic Copolymerization Induced Oriented Crystallization for Robust Lightweight Porous Composite
Authors: Yu Xin , Kong Kangren , Ma Xiaoming , Yu Yadong , Shen Yinlin , Sang Yanhua , Wang Jie , Shen Sudan , Xu Xurong , Liu Zhaoming , Tang Ruikang
Published: September 2024

Porous composites are important in engineering fields for their lightweight, thermal insulation, and mechanical properties. However, increased porosity commonly decreases the robustness, making a trade‐off between mechanics and weight. Optimizing the strength of solid structure is a promising way to co‐enhance the robustness and lightweight properties. Here, acrylamide and calcium phosphate ionic oligomers are copolymerized, revealing a pre‐interaction of these precursors induced oriented crystallization of inorganic nanostructures during the linear polymerization of acrylamide, leading to the spontaneous formation of a bone‐like nanostructure. The resulting solid phase shows enhanced mechanics, surpassing most biological materials. The bone‐like nanostructure remains intact despite the introduction of porous structures at higher levels, resulting in a porous composite (P‐APC) with high strength (yield strength of 10.5 MPa) and lightweight properties (density below 0.22 g cm−3). Notably, the density‐strength property surpasses most reported porous materials. Additionally, P‐APC shows ultralow thermal conductivity (45 mW m−1 k−1) due to its porous structure, making its strength and thermal insulation superior to many reported materials. This work provides a robust, lightweight, and thermal insulating composite for practical application. It emphasizes the advantage of prefunctionalization of ionic oligomers for organic–inorganic copolymerization in creating oriented nanostructure with toughened mechanics, offering an alternative strategy to produce robust lightweight materials.
Efficient Polycrystalline Single‐Cation Perovskite Light‐Emitting Diodes by Simultaneous Intracrystal and Interfacial Defect Passivation
Authors: Kim Hobeom , Heo Jung‐Min , Wolf Christoph , Kim Young‐Hoon , Lee Seong‐Chul , Yoon Eojin , Lee Geon‐Hui , Jang Kyung Yeon , Park Junmo , Kim Joo Sung , Park Min‐Ho , Jeong Su‐Hun , Cho Himchan , Han Tae‐Hee , Oveisi Emad , Nazeeruddin Mohammad Khaja , Lee Tae‐Woo
Published: September 2024

Polycrystalline perovskite light‐emitting diodes (PeLEDs) have shown great promise with high efficiency and easy processability. However, PeLEDs using single‐cation polycrystalline perovskite emitters have demonstrated low efficiency due to defects within the grains and at the interfaces between the perovskite layer and the charge injection contact. Thus, simultaneous defect engineering of perovskites to suppress exciton loss within the grains and at the interfaces is crucial for achieving high efficiency in PeLEDs. Here, 1,8‐octanedithiol which is a strong nucleophile, is used to increase the luminescence efficiency of a single‐cation perovskite by suppressing non‐radiative recombination within the grains of their polycrystalline emitter film as well as at their interface with an anode. The dithiol additive performs a multifunctional role in defect passivation, spatial confinement of excitons, and prevention of exciton quenching at the interface between the perovskite layer and the underlying hole‐injection layer. Photoluminescence studies demonstrate that incorporating the dithiol additive significantly enhances the charge carrier dynamics in perovskites, resulting in an external quantum efficiency (EQE) of up to 23.46% even in a simplified PeLED that does not use a hole‐injection layer. This represents the highest level of EQE achieved among devices utilizing polycrystalline single‐cation perovskites.
Growth Mechanism of Carbon Nanotubes Revealed by in situ Transmission Electron Microscopy
Authors: Zhang Lili , Tang Dai‐Ming , Liu Chang
Published: September 2024

Elucidating the growth mechanism of carbon nanotubes (CNTs) is critical to obtaining CNTs with desired structures and tailored properties for their practical applications. With atomic resolution imaging, in situ transmission electron microscopy (TEM) has been a key technique to reveal the microstructure and dynamics of CNTs in real time. In this review, recent advances in the development of in situ TEM with different types of environmental reactors will be introduced. The catalytic growth mechanisms of CNTs revealed by in situ TEM under realistic conditions are discussed from fundamental thermodynamics and kinetics to the detailed nucleation, growth, and termination mechanisms, including the state and phase of active catalysts, interfacial connections between catalyst and growing CNTs, and catalyst‐related growth kinetics of CNTs. Great progresses have been made on how a CNT nucleates, grows and terminates, focusing on the interface dynamics and kinetic fluctuations. Finally, challenges and future directions for understanding the atomic dynamics under the real growth conditions are proposed. It is expected that breakthroughs in the fundamental growth mechanisms will pave the way to the ultimate goal of designing and controlling the atomic structures of CNTs for their applications in various devices.