bluuebunny/crossref_metadata_2025 huggingface dataset:
Printed magnetoresistive sensors for recyclable magnetoelectronics
Authors: Wang Xiaotao , Guo Lin , Bezsmertna Olha , Wu Yuhan , Makarov Denys , Xu Rui
Published: August 2024

We validate the concept of fully recyclable printed magnetoelectronics, which not only enables low-cost high-throughput fabrication of magnetic sensors, but also importantly reduces the environmental burden related to electronic wastes.
Crown ether functionalized large-area graphene oxide and MXene hybridize as ion-sieving layers for high-performance lithium–sulfur batteries
Authors: Ye Yun-Sheng , Mohamed Mohamed Gamal , Tsai Meng-Che , Hu Huan-Yu , Hwang Bing-Joe , Kuo Shaw-Wei
Published: August 2024

The GO-CE ion-sieving layer exhibits excellent ion-conducting properties, exceptional inhibition, and a catalytic impact on lithium polysulfides.
Interfacial charge transfer driven by surface termination-controlled Ti2C MXene for enhanced hydrogen storage in magnesium
Authors: Kim Min Gyu , Kang ShinYoung , Wood Brandon C. , Cho Eun Seon
Published: August 2024

The Mg@DL-Ti2CClx composite, synthesized using MXene with partially removed terminal groups, shows enhanced hydrogen storage properties by forming a direct Ti–Mg interface which promotes charge transfer and weakens the Mg–H bond.
In vivo photopharmacological inhibition of hippocampal activity via multimodal probes – perspective and opening steps on experimental and computational challenges
Authors: Gurke Johannes , Carnicer-Lombarte Alejandro , Naegele Tobias E. , Hansen Anders K. , Malliaras George G.
Published: August 2024

A new perspective for the study/treatment of neurological conditions using in vivo photopharmacology is presented, including initial experimental and computational data.
Design and synthesis of a shikimoyl-functionalized cationic di-block copolypeptide for cancer cell specific gene transfection
Authors: Padhy Abinash , Das Pritam , Mahadik Namita S. , Panda Sidharth , Anas Mahammad , Das Sabyasachi , Banerjee Rajkumar , Sen Gupta Sayam
Published: August 2024

Targeted and efficient gene delivery systems hold tremendous potential for the improvement of cancer therapy by enabling appropriate modification of biological processes and the strategic design of the delivery vector plays a critical role in the improved efficacy.
A biodegradable calcium sulfite nanoreactor for pH triggered gas therapy in combination with chemotherapy
Authors: Liu Xihong , Li Yan , Gu Xiang , Qi Chao , Cai Kaiyong
Published: August 2024

A biodegradable HCSL nanoreactor was constructed by the in situ encapsulation of 10-hydroxycamptothecin into a calcium sulfite nanocarrier and then modifying liposomes for tumor-enhanced SO2 gas therapy in combination with chemotherapy.
Orbital-engineered anomalous Hall conductivity in stable full Heusler compounds: a pathway to optimized spintronics
Authors: Nguyen Quynh Anh T. , Ho Thi H. , Kim Seong-Gon , Kumar Ashwani , Bui Viet Q.
Published: August 2024

Through high-throughput DFT, we explore AHC in 2904 full Heusler compounds, identifying several with superior AHC values, emphasizing the impact of valence electrons and electronegativity, and revealing their potential for spintronic applications.
CARD14 signalosome formation is associated with its endosomal relocation and mTORC1-induced keratinocyte proliferation
Authors: O'Sullivan Paul A. , Aidarova Aigerim , Afonina Inna S. , Manils Joan , Thurston Teresa L. M. , Instrell Rachael , Howell Michael , Boeing Stefan , Ranawana Sashini , Herpels Melanie B. , Chetian Riwia , Bassa Matilda , Flynn Helen , Frith David , Snijders Ambrosius P. , Howes Ashleigh , Beyaert Rudi , Bowcock Anne M. , Ley Steven C.
Published: August 2024

Rare mutations in CARD14 promote psoriasis by inducing CARD14-BCL10-MALT1 complexes that activate NF-κB and MAP kinases. Here, the downstream signalling mechanism of the highly penetrant CARD14E138A alteration is described. In addition to BCL10 and MALT1, CARD14E138A associated with several proteins important in innate immune signalling. Interactions with M1-specific ubiquitin E3 ligase HOIP, and K63-specific ubiquitin E3 ligase TRAF6 promoted BCL10 ubiquitination and were essential for NF-κB and MAP kinase activation. In contrast, the ubiquitin binding proteins A20 and ABIN1, both genetically associated with psoriasis development, negatively regulated signalling by inducing CARD14E138A turnover. CARD14E138A localized to early endosomes and was associated with the AP2 adaptor complex. AP2 function was required for CARD14E138A activation of mTOR complex 1 (mTORC1), which stimulated keratinocyte metabolism, but not for NF-κB nor MAP kinase activation. Furthermore, rapamycin ameliorated CARD14E138A-induced keratinocyte proliferation and epidermal acanthosis in mice, suggesting that blocking mTORC1 may be therapeutically beneficial in CARD14-dependent psoriasis.
Effects of tidal current on pollution load index and potential risk of heavy metals in water column of the Chao Phraya River estuary
Authors: Silrat Kansiri , Yottiam Anutsara , Leelakun Patcha , Vibhatabandhu Pathompong , Srithongouthai Sarawut
Published: August 2024

This study investigates the effects of tidal currents on the pollution load index (PLI) and the potential ecological risk of heavy metals in the Chao Phraya River estuary, where the river meets the inner Gulf of Thailand. The research focused on six heavy metals: cadmium (Cd), arsenic (As), lead (Pb), copper (Cu), and zinc (Zn). Water samples were collected eight times over a 24-hour tidal cycle at different tidal stages: high tide, ebb tide, low tide, and flood tide, at varying depths. The results showed significant variations in metal concentrations influenced by tidal movements. Cadmium concentrations ranged from 6.43 to 7.53 µg/L, with the highest levels at the bottom during flood tides. Arsenic levels varied from 0.36 to 16.11 µg/L, peaking at the bottom during high tides. Lead concentrations ranged from 8.36 to 12.68 µg/L, with the highest at the bottom during high tides. Copper levels ranged from 1.92 to 5.53 µg/L, peaking at the bottom during low tides. Zinc concentrations ranged from 5.30 to 29.09 µg/L, with the highest at the bottom during flood tides. The PLI and risk index (RI) were calculated to assess contamination and ecological risks. The PLI values indicated that Cd and As posed the highest pollution risks, with values exceeding 8.03 for Cd during flood tide phases and 2.86 for As during low tide phases. The RI values showed that Cd and As presented considerable to very high ecological risks, with RI values ranging from 1,854 to 2,015, particularly during low and flood tides. These findings highlight the critical role of tidal currents in influencing heavy metal distribution and concentration in the Chao Phraya River estuary. Continuous monitoring and targeted management strategies are essential to mitigate the ecological risks posed by heavy metal contamination in this estuarine ecosystem. Addressing these issues is vital for protecting the health of aquatic life and human populations dependent on this critical environment
Health Risk Analysis of PM2.5 on Children at Three School in Bandung City
Authors: Marzaningrum Aristina , Oginawati Katharina
Published: August 2024

Over the past few years, increasing urbanization has resulted in higher concentrations of fine particulate matter (PM2.5), worsening health problems, particularly among one of vulnerable groups, children. This cross-sectional study is designed to evaluate the levels of PM2.5 exposures, the assess health risk associated with PM2.5 exposures, and their effects on lung function in primary school children in Bandung. The results indicated that the exposure to PM2.5 above the normal levels. School A had the highest average exposure (166.4 ± 77.2 µg/m³), followed by School B (156.8 ± 115.8 µg/m³), and School C (95.6 ± 46.7 µg/m³). Additionally, certain children showed an elevated risk (RQ>1). PM2.5 exposures was found to be negatively correlated with poorer lung function, as indicated by lower FEV1.0 and FVC scores. This study reveals concerning levels of PM2.5 in elementary schools in Bandung, indicating major health consequences such as impaired lung function in children. Immediate measures are required to alleviate the health effects of PM2.5 pollutions on children in Bandung.
Recovery of copper as CuS from artisanal gold smelting wastewater via sulfide precipitation and its utilization as an H2O2-based AOP catalyst
Authors: Lumunsad Gabrielle , Austria Thierry Eliane , Quiton Khyle Glainmer
Published: August 2024

The characterization of gold smelting wastewater from Meycauayan City, Bulacan revealed significant copper pollution exceeding WHO, US EPA, and DENR standards. Utilizing batch sulfide precipitation, three parameters—pH level, precipitant dose, and stirring speed—were examined for copper removal. The ANOVA for Quadratic Model demonstrated a strong fit for copper removal efficiency, with pH level and precipitant dose as the significant parameters. Optimal solutions for copper removal were identified as pH 8.64, 0.5 g L-1 precipitant dose, and 120 rpm stirring speed which led to 99.32% copper removal efficiency. The recovered copper precipitates as the H2O2-based AOP catalyst were utilized in these solutions, thus, enhancing the degradation of Congo Red and Malachite Green dyes. The chemical degradation of dyes highlighted the efficacy of the recovered catalyst in facilitating the process, increasing degradation percentages significantly by 98.75% Congo Red degradation and 99.23% Malachite Green degradation. These findings highlight the potential of recovered copper in improving chemical degradation processes and contributing to sustainable water management practices. Therefore, the study offers valuable insights into using recovered copper as a catalyst for more efficient wastewater treatment.
Efficiency of Indonesian Degradation Products in Treating Septic Tank Faecal Sludge
Authors: Wardhani Widhowati Kesoema , Titah Harmin Sulistiyaning , Mardyanto Mas Agus , Soedjono Eddy Setiadi
Published: August 2024

Challenges related to desludging septic tanks often stem from the ‘willingness to pay’ and the community’s awareness of sanitation regulations. Moreover, these issues can exacerbate another critical problem: the potential undetected leakage of septic tanks, posing a risk of environmental contamination in the surrounding areas. Indonesia boasts various degradation products that could offer potential solutions to mitigate these concerns. This study examined both liquid and powder-based degradation products, encompassing a range of prices from the most expensive to the cheapest available in the market. Results revealed that within 7 days, Control, Liq-A, Liq-B, Pow-A, and Pow-B degraded 36%, 87%, -5%, 30%, and 69% of MLSS (mg/L), respectively. Additionally, SV30 (mL/L) showed a reduction of 17%, 25%, -4%, 6%, and 7% for Control, Liq-A, Liq-B, Pow-A, and Pow-B. It’s noteworthy that their claim of degrading 100% of septic tank faecal sludge within or under 7 days may require a longer duration for complete degradation.
Uncovering the circular economy potential and opportunities for the textile and apparel sector in Kenya
Authors: Bowen Betzy , Khisa Kelvin , George Sharon
Published: August 2024

The global textile & apparel industry is undergoing rapid change driven by fast fashion trends, shift of consumer preferences towards eco-products and intensified environmental and social welfare-motivated regulations. A comprehensive survey was undertaken to determine the baseline status of the uptake of sustainability practices and compliance requirements for the textile and apparel sector in Kenya. The primary objective is to assess the circular economy readiness, identify existing resource efficiency and cleaner production practices and identify barriers and opportunities that if implemented will enable the sector to effectively transition to green and circular economy status characterized with high productivity and competitiveness. The survey covered a total of 12 carefully selected textile and apparel manufacturers in Kenya. Data was collected using semi-structured questionnaires, face-to-face interviews and detailed in-plant assessments were undertaken to verify the authenticity of the provided data. The investigation revealed a high degree of variability among the companies in resource use efficiency and circular transition readiness. The survey recommends the integration of sustainability principles at all stages of the value chain to include sustainable procurement and interactive database enabled textile platforms that aid the monitoring, evaluation and research on how different textile waste streams can be diverted from the landfill.
The role of recycling to minimize greenhouse gas emission in MSW management: A case study of Surabaya City
Authors: Liem Yunus Fransiscus , Farahdiba Aulia Ulfah , Warmadewanthi I.D.A.A. , Hermana Joni
Published: August 2024

Recycling, an upstream approach in the MSW management hierarchy, has become a concern for the Indonesian government. Following the guidance of national policy and strategy for MSW, a study on the impact of recycling to minimize GHG emissions was carried out for Surabaya City. By using the condition in 2020 as the baseline and upgraded waste composition data, the calculation indicates that increasing the recycling rate heightens the contribution of recycling in minimizing total GHG emissions. The increase of recycling rate from 24% to 30% will give emission reduction from 8.32% to 10.50%. A successful implementation of 30% recycling rate in 2025 will save -107,550 tonnes CO2-eq. In order to achieve the expected savings, it is suggested that 30 new ITFs be added to accommodate 248,228.85 tonnes of waste (assuming that each facility has a capacity of 20 tonnes per day).
Ambulant erworbene bakterielle Meningoenzephalitis: Die neue Leitlinie
Authors: Hadjilaou Alexandros , Friese Manuel Alexander
Published: August 2024

Was ist neu

Empfehlungen zur Impfung: Die Aktualisierung der Impfempfehlungen gegen Meningokokken und Pneumokokken, insbesondere die Einführung des B-Impfstoffs als Standardimpfung für Säuglinge ab Januar 2024 und die Anpassung der Pneumokokken-Impfstrategie für Säuglinge und Erwachsene ab 60 Jahren mit den neuesten Konjugat-Impfstoffen (PCV13, PCV15, PCV20).

Diagnostik: Betonung der Notwendigkeit einer schnellen diagnostischen Lumbalpunktion und der simultanen Serum- und Liquoranalyse zur Erhöhung der diagnostischen Präzision. Die Einführung des Procalcitonins (PCT) im Serum als zusätzlichen Biomarker zur Unterscheidung zwischen bakterieller und viraler Meningitis.

Mikrobiologische Diagnostik: Die Verwendung der Multiplex-PCR – als Ergänzung, nicht als Ersatz der Standarddiagnostik – zur Beschleunigung der Erregeridentifikation.

Antiinfektiva-Therapie: Anpassung der Antibiotika-Empfehlungen, basierend auf der aktuellen Resistenzlage; insbesondere bei Meningokokken-Meningitis die Berücksichtigung von Penicillin G nur nach Resistenztestung.

Dexamethason: Einsatzgebiete und -dauer der Dexamethason-Gabe bei bakterieller Meningitis, insbesondere solide Datenlage bei Pneumokokken-Meningitis, und kontroversen Datenlage bei Listerien-Meningitis.

Intrakranielle Komplikationen: Neue Erkenntnisse zur sicheren Anwendung von Heparin bei septischen Sinusthrombosen ohne erhöhtes Risiko für Einblutungen.
Wie wirksam sind nicht-pharmakologische Interventionen für pflegende
Angehörige? Ein systematisches Review mit Metaanalysen
Authors: Janson Patrick , Hung Chu-Wei , Willeke Kristina , Frisch Dieter , Berghöfer Anne , Heuschmann Peter , Zapf Andreas , Wildner Manfred , Stupp Carolin , Keil Thomas
Published: August 2024

Einleitung Die Pflege eines Angehörigen ist mit psychischen Erkrankungen
und verminderter Lebensqualität der Pflegenden assoziiert. Das Ziel dieser
systematischen Übersichtsarbeit war es, die Ergebnisse methodisch guter
Interventionsstudien zur Wirksamkeit nicht-pharmakologischer Interventionen auf
patientenrelevante Endpunkte bei pflegenden Angehörigen in Deutschland
zusammenzufassen.

Methodik In drei großen wissenschaftlichen Literaturdatenbanken suchten
wir nach Interventionsstudien mit Kontrollgruppe und einem niedrigen oder
moderaten Biasrisiko zur Wirksamkeit von nicht-pharmakologischen Interventionen
für pflegende Angehörige in Deutschland.

Ergebnis Unter 4.376 überprüften Publikationen wurden 10
Interventionsstudien mit guter methodischer Qualität identifiziert. Diese
untersuchten Mehrkomponenteninterventionen bzw. kognitive Verhaltenstherapie für
pflegende Angehörige von Menschen mit Demenz (8 Studien), Schlaganfall (1
Studie) und mit allgemeiner Pflegebedürftigkeit (1 Studie). Die Kontrollgruppen
erhielten Informationsmaterial als Minimalintervention oder übliche
Standardversorgung. In Metaanalysen zeigte sich 3–6 Monate nach Studienbeginn
eine statistisch signifikante leichte Reduktion depressiver Symptome durch eine
kognitive Verhaltenstherapie (Standardisierte Mittelwertedifferenz - 0,27;
95%-Konfidenzintervall - 0,44 – - 0,10), die jedoch nach 9–12 Monaten keine
statistische Signifikanz mehr erreichte (- 0,21; - 0,51–0,09).
Mehrkomponenteninterventionen zeigten weder nach 3–6 noch nach 9–12 Monaten
Veränderungen depressiver Symptome (- 0,18; - 0,40 – 0,03 bzw. − 0,14;
- 0,47 – 0.14). Dagegen besserte sich die psychische Lebensqualität der
pflegenden Angehörigen in den Mehrkomponenteninterventionsgruppen statistisch
signifikant im Vergleich zu den Kontrollgruppen: nach 3–6 Monaten leicht (0,28;
0,01–0,56) und nach 9–12 Monaten moderat (0,45; 0,09–0,82). Auf die körperliche
Lebensqualität hatten die Interventionen keinen Einfluss.

Schlussfolgerung Die Reduktion depressiver Symptome durch
verhaltenstherapeutische Interventionen für pflegende Angehörige scheint nur
gering und nicht nachhaltig zu sein. Die psychische Lebensqualität der
Betroffenen konnte durch Mehrkomponenteninterventionen längerfristig verbessert
werden. Bisher wissenschaftlich untersuchte Interventionen für pflegende
Angehörige scheinen keine ausreichende und nachhaltige Wirkung zu erzielen.
Größere Effekte könnten möglicherweise durch aufwändigere verhaltenspräventive
Interventionen aber auch verhältnispräventive Maßnahmen erzielt werden.
Refractive Lens Exchange: A Review
Authors: Baur Isabella Diana , Mueller Arthur , Labuz Grzegorz , Naujokaitis Tadas , Auffarth Gerd U. , Khoramnia Ramin
Published: August 2024

In recent decades, technical advancements in lens surgery have considerably improved safety and refractive outcomes. This has led to a much broader range of indications for refractive lens exchange (RLE). Effective restoration of uncorrected distance and near visual acuity is possible with modern presbyopia correcting intraocular lenses (IOLs). Hyperopic patients who are fully presbyopic were identified as ideal candidates for RLE. For myopic patients, an increased risk of retinal detachment has been reported, which leads to a higher threshold to perform RLE in this patient group. The most frequent postoperative complications include posterior capsular opacification, deviation from the target refraction and cystoid macular edema. Thus, adequate planning of surgery, careful patient selection, as well as comprehensive counseling are crucial for successful RLE.
Characterisation of Intraocular Lens Injectors
Authors: Friedrich Maximilian , Munro Donald J. , Auffarth Gerd U. , Khoramnia Ramin
Published: August 2024

In modern ophthalmic surgery, an intraocular lens (IOL) is commonly implanted into the patientʼs eye with an IOL injector. Many injectors are available, showing various technological differences, from the early manually loaded injector systems to the modern preloaded injectors. This review aims to give a concise overview of the defining characteristics of injector models and draws attention to complications that may occur during IOL implantation. One can differentiate injectors according to their preoperative preparation (manually loaded or preloaded), their implantation mechanism (push-type or screw-type or combined or automated), the size of the nozzle tip, the presence of an insertion depth control feature, and the injectorʼs reusability. Potential complications are IOL misconfigurations such as a haptic-optic adhesion, adherence of the IOL to the injector plunger, an overriding plunger, uncontrolled IOL rotation, a trapped trailing haptic, or damage to the IOL.
Additionally, during IOL implantation, the nozzle can become damaged with scratches, extensions, cracks, or bursts to the tip. While these complications rarely produce long-term consequences, manufacturers should try to prevent them by further improving their devices. Similarly, surgeons should evaluate new injectors carefully to ensure the highest possible surgical safety.
Anterior Segment Complications Following Intravitreal Injection
Authors: Mackenbrock Lars H. B. , Auffarth Gerd U. , Albrecht Michael , Naujokaitis Tadas , Kessler Lucy J. , Mayer Christian S. , Khoramnia Ramin
Published: August 2024

Intravitreal injections (IVI s) have gained increased popularity in the past decades and are used to treat a multitude of ailments. In 2010, the total number of IVI s surpassed the number of cataract surgeries performed, making it the most common procedure in ophthalmology. As the number of injections increases, so does the number of injected-related complications. While complications in the posterior segment, such as retinal detachment or endophthalmitis, are detrimental to visual function and have therefore been well documented, IVI s can also lead to complications in the anterior segment. These include hyphema, inflammation of the sterile anterior segment (incidence rate of 0.05 to 1.1% depending on the drug), implant migration with corneal decompensation (incidence rate of 0.43%), iatrogenic lens damage (incidence rate of 0.07%), accelerated cataract formation (up to 50% for steroids and 10.9% for anti-VEGF), and an increased complication rate during subsequent cataract
surgery (up to 4% per IVI). Most of these complications occur immediately and have a good prognosis if treated correctly. However, the increased risk of complications during subsequent surgery demonstrates that IVI s can also have long-term complications, a topic that needs to be explored further in future research projects.
Acceptorless Dehydrogenation under Neat Reaction Conditions: Synthesis of 2-Aryl/Alkyl Quinazolinones Using Supported Ni NPs as Catalyst
Authors: M. Vageesh , Patil Omkar , Dey Raju , P. Hima
Published: August 2024

We report here a Ni-NPs-catalyzed one-pot synthesis of 2-alkyl/aryl quinazolinone motifs via acceptorless dehydrogenation of alcohol, condensation of an aldehyde intermediate with 2-aminobenzamide, followed by a second dehydrogenation of the cyclized intermediate. The protocol is atom-economical and require earth-abundant Ni as the catalyst. The present report involves the annulation of 2-aminobenzamide with various types of primary alcohols, including aryl/heteroaryl methanol, and aliphatic alcohols, and produces high yields of the desired products under neat conditions. The catalyst was synthesized via a high-temperature pyrolysis strategy, using ZIF-8 as the sacrificial template. The Ni NPs@N-C catalyst was characterized by XPS, HR-TEM, HAADF-STEM, XRD, and ICP-MS. The catalyst is stable even in air at room temperature and displayed excellent activity in the acceptorless dehydrogenative coupling synthesis of quinazolinones and could be recycled five times without appreciable loss of its activity.
Sustainable N-Formylation of Anilines: Harnessing Aleuritic Acid as a Renewable Formyl Source
Authors: Adimurthy Subbarayappa , Vadariya Hetavi A. , Badhani Gaurav , Farves B. Mohamed , Boda Krupa N.
Published: August 2024

N-Formylation of anilines using a renewable aleuritic acid as an eco-friendly and sustainable formylating source has been developed. para-Substituted anilines generally provided good yields, while moderate yields were observed with meta- and ortho-substituted derivatives. In situ generated formic acid through oxidative cleavage of aleuritic acid serve as a formyl source, which has been confirmed through control experiments.
A laminar spray group combustion experiment (LSGCE) with in situ image diagnostic methods and image analysis algorithms
Authors: Zhou Hengyi , Li Xingxian , Liu Yu Cheng
Published: August 2024

Spray combustion is important for different engines. The understanding of spray combustion should be further promoted especially in the non-dilute region, and there is lack of well-defined spray experiments. In this study, an experimental platform was developed. Using this platform, a cylindrical quasi-laminar spray can be formed and ignited by a thin and straight hot wire, making it a simple configuration. Two image diagnostic methods were also developed to capture in situ microscopic droplet images and macroscopic droplet–flame images synchronously. Different image analysis algorithms were developed to obtain droplet statistics (diameter, velocity, and number density) and flame information (size, location, and flame propagation speed) from the raw images. The design, diagnostic methods, and image analysis methods are detailedly presented. This experimental platform can cover a wide range of operating conditions, with Gig in a range of 0.01–0.06 and temperature in a range from room temperature to 1400 K. In addition, this platform is small in size and is capable of further implanting into a ground-based microgravity facilitaty. The whole experimental system can be applied in spray ignition and combustion studies and can provide legitimate data for further model development.
New compound XeN14 with high energy density
Authors: Shi Chuanhao , Sun Shuhan , Yin Ketao , Wang Youchun , Pan Hongzhe , Wei Jie , Zhu Hongyang
Published: August 2024

As a high-energy density material, polymeric nitrogen has attracted considerable attention, while the exceptionally high synthesis pressure hinders its studies and applications. A significant discovery indicates that the insertion of noble gas elements can effectively reduce the synthesis pressure of polymeric nitrogen compounds. This work utilized the particle swarm optimization algorithm and first-principles calculations to extensively explore the stoichiometry of Xe–N compounds under high pressures. Two phases of XeN14, P6mm and P-62m, have been discovered, which are energetically more stable than the basic mixture of Xe and N2. Evidence of charge transfer between Xe and N was found, verifying that Xe plays a crucial role in forming polymeric nitrogen compounds. These two compounds are kinetically stable at pressures ranging from 50 to 200 GPa and exhibit semiconductor properties. A unique channel-like structure was discovered in the P6mm phase. The energy densities of P6mm and P-62m phases are 7.39 and 7.59 kJ/g, respectively, significantly exceeding those of TNT (Trinitrotoluene) and HMX (Octogen), indicating their potential as high-energy density materials.
Temperature dependence of the piezoelectric field in GaInN/GaN quantum wells and its impact on the device performance
Authors: Park Changeun , Shim Jong-In , Shin Dong-Soo , Han Dong-Pyo
Published: August 2024

Temperature-dependent piezoelectric-field characteristics of GaInN/GaN blue quantum wells are experimentally investigated between 100 and 300 K. The results show that the magnitude of the piezoelectric field increases with decreasing temperature with a slope of 1.08 kV cm−1 K−1 due to the increase in a mismatch between thermal expansion coefficients. To understand the impact of temperature-dependent piezoelectric field on the device performance, the external quantum efficiencies (EQEs) of a blue light-emitting diode are measured in the same temperature range. More severe EQE droops are observed at lower temperatures, which can be attributed to the increase in carrier overflow/spill-over to the p-clad layer enhanced by the stronger piezoelectric fields. The larger blueshifts in mean photon energy are simultaneously observed at lower temperatures, which also confirms the stronger piezoelectric fields at lower temperatures.
HfO2-based resistive random access memory with an ultrahigh switching ratio
Authors: Pan Jinyan , He Hongyang , Huang Qiao , Gao Yunlong , Lin Yuxiang , He Ruotong , Chen Hongyu
Published: August 2024

Resistive Random Access Memory (RRAM) is considered one of the most promising candidates for big data storage. By using atomic layer deposition and magnetron sputtering, HfO2 thin films were prepared on ITO first, which exhibited good resistive switching (RS) characteristics in the structure of Ag/HfO2/ITO. By analyzing the RS mechanism, it is found that both metal conductive filaments and oxygen vacancy conductive filaments coexisted and Sn ion in ITO can influence the retention of RRAM. Furthermore, a device in the structure of Ag/HfO2/Pt was proposed and prepared, which exhibited excellent RS characteristics, including an ultrahigh switching ratio averaging up to 108 and low operating voltage. It is concluded that the difference in the work function between the top and bottom electrodes contributes to improving the switching ratio, reducing the operating voltage. In addition, the Ag/HfO2/Pt device is similar to the Ag/HfO2-based threshold switching selector in the structure and in characteristics of high switching ratio, besides non-volatile memory. Hence, the device is functionally equivalent to the combination of an RRAM and a threshold switching selector. It is the potential way to replace the conventional 1S1R structure memory.
A chemical-potential multiphase lattice Boltzmann model with high Reynolds and Weber numbers
Authors: Liu Qilin , He Bing , Zhong Xingguo , Huang Yuhao , Wen Binghai
Published: August 2024

Numerical simulation of nonideal fluids is one of the most successful applications of the lattice Boltzmann method. The Chapman–Enskog (C–E) analysis reveals that the pressure tensor in the chemical-potential lattice Boltzmann model deviates from the standard one, and consequently, the surface tension cannot be effectively adjusted by the coefficient. In this paper, an additional term is constructed to modify the pressure tensor, while a scaling factor is utilized to prevent the expansion of the phase interface. The proposed model has thermodynamic consistency and is able to linearly adjust the surface tension without changing the interface width largely. Laplace's law and Galilean invariance are also verified. The present model has excellent dynamic stability at large liquid/gas density ratios and, thus, enables dynamic simulations with high Reynolds and Weber numbers.
Intraventricular flow dynamics and thrombosis risk with a left ventricular assist device using accelerated thrombosis modeling and stress-blended eddy simulation
Authors: Khamooshi Mehrdad , Azimi Marjan , Gregory Shaun D.
Published: August 2024

Thrombosis remains a significant complication in blood-contacting medical devices. Computational studies on flow dynamics within a left ventricular assist device (LVAD) supported left ventricle (LV) have been conducted, yet there is a lack of detailed models capable of comprehensive LV flow dynamics analysis to predict localized thrombus risk. This study aimed to address these gaps by employing a scale-resolving turbulence model combined with an accelerated thrombosis model for intraventricular flow disturbed by an LVAD. A patient-specific LV model of a post-VAD patient was implanted with a HeartMate3 cannula. A complete heart failure scenario with a 5 L/min LVAD outflow and rigid walls was developed. The blood turbulence field was modeled using a Stress-blended eddy simulation turbulence model. The accelerated thrombosis model involved three convection-diffusion equations to trace the non-activated platelets, activated platelets, and adenosine diphosphate. Results were compared with residence time, a simplified thrombosis index commonly used in the literature. Blood residence time peaked at 7.5 s along the cannula surface and exceeded 3.5 s around the aortic root and behind the mitral leaflets. Concurrently, the scaled activated platelet concentration reached its maximum value on the cannula surface toward the cannula outlet. The activation rates of platelets indicate a negligible activation, suggesting that thrombosis occurring in the LV of LVAD patients is primarily due to prolonged blood residence, leading to increased coagulation.
Emission mechanisms in low-threshold UV random laser based on ZnO microrod array
Authors: Tarasov Andrey P. , Zadorozhnaya Ludmila A. , Kanevsky Vladimir M.
Published: August 2024

Despite rather extensive study of the random lasing effect in ZnO structures, the issue of the optical gain mechanisms in microstructured ZnO random lasers remains poorly understood. In this work, the radiative properties of an array of vertically aligned ZnO microrods, synthesized by a modified thermal evaporation method, were studied. The microrods exhibited lengths up to 60 μm and diameters ranging from 1 to 5 μm. Random lasing from a microrod array was observed in the near-UV range (with a laser emission peak wavelength of ∼391 nm) with a threshold down to 40 kW/cm2 under optical excitation. An analysis of the nature of optical gain in the grown structure was conducted at various temperatures. It was found that at room temperature, two-phonon-assisted exciton recombination is the main process leading to light amplification.
Detection of minimal extended driver nodes in energetic costs reduction
Authors: Wang Bingbo , He Jiaojiao , Meng Qingdou
Published: August 2024

Structures of complex networks are fundamental to system dynamics, where node state and connectivity patterns determine the cost of a control system, a key aspect in unraveling complexity. However, minimizing the energy required to control a system with the fewest input nodes remains an open problem. This study investigates the relationship between the structure of closed-connected function modules and control energy. We discovered that small structural adjustments, such as adding a few extended driver nodes, can significantly reduce control energy. Thus, we propose MInimal extended driver nodes in Energetic costs Reduction (MIER). Next, we transform the detection of MIER into a multi-objective optimization problem and choose an NSGA-II algorithm to solve it. Compared with the baseline methods, NSGA-II can approximate the optimal solution to the greatest extent. Through experiments using synthetic and real data, we validate that MIER can exponentially decrease control energy. Furthermore, random perturbation tests confirm the stability of MIER. Subsequently, we applied MIER to three representative scenarios: regulation of differential expression genes affected by cancer mutations in the human protein–protein interaction network, trade relations among developed countries in the world trade network, and regulation of body-wall muscle cells by motor neurons in Caenorhabditis elegans nervous network. The results reveal that the involvement of MIER significantly reduces control energy required for these original modules from a topological perspective. Additionally, MIER nodes enhance functionality, supplement key nodes, and uncover potential mechanisms. Overall, our work provides practical computational tools for understanding and presenting control strategies in biological, social, and neural systems.
Magnetic properties of polycrystalline bulk crystals of MnGeP2
Authors: von Bardeleben Hans Jürgen , Medvedkin Gennady , Schunemann Peter G. , Zawilski Kevin T.
Published: August 2024

Room temperature ferromagnetism observed in polycrystalline MnGeP2 bulk samples was investigated by different experimental techniques. The magnetization measurements show a high temperature ferromagnetic phase with a critical temperature TC = 294.0 K and a low temperature magnetic phase transition at TN = 40.5 K. As these parameters (TC,TN) correspond to those of MnP, a ferromagnetic half-metal, whose composition of the samples was further characterized by x-ray diffraction and Rutherford backscattering measurements. They confirmed the presence of orthorhombic MnP precipitates. Electron paramagnetic resonance (EPR) and ferromagnetic resonance (FMR) measurements in the temperature range of T = 4 K to T = 380 K confirm the attribution of the magnetic phase to MnP and show no additional EPR or FMR signal associated with MnGeP2. We conclude that the magnetic properties of the polycrystalline MnGeP2 bulk samples grown by the horizontal gradient freeze technique are dominated by MnP inclusions and that phase pure chalcopyrite MnGeP2 is not ferromagnetic in contrary to previous reports.
Quantum-kinetic chemistry model with an anharmonic oscillator model: Model derivation and limitations
Authors: Civrais C. H. B. , White C. , Steijl R.
Published: August 2024

This work presents a new formulation of the quantum-kinetic (QK) chemistry models, in which the vibrational excitation is modeled with an anharmonic oscillator model. The new formulations are applied to some of the most representative dissociation reactions occurring during an Earth re-entry. The newly derived analytical expressions are implemented in a direct simulation Monte Carlo (DSMC) solver. The DSMC reaction rates demonstrate excellent agreement with the newly derived analytical expressions, verifying the successful implementation in the DSMC solver. The new models suggest that dissociation reactions are more likely to occur than with the original QK models. Furthermore, the new formulations are compared against experimental measurements, high-fidelity calculations, and well-established chemistry models for both thermal equilibrium and non-equilibrium conditions, presenting reasonable agreement with the baseline database. Additionally, the limitations of the new formulations are assessed for thermal non-equilibrium conditions where an excessive utilization of the relative translational energy and insufficient utilization of the pre-collision vibrational energy to promote dissociation reactions is found.
A statistical analysis of the first stages of freezing and melting of Lennard-Jones particles: Number and size distributions of transient nuclei
Authors: Porion Patrice , Puibasset Joël
Published: August 2024

The freezing/melting transition is at the heart of many natural and industrial processes. In the classical picture, the transition proceeds via the nucleation of the new phase, which has to overcome a barrier associated with the free energy cost of the growing nucleus. The total nucleation rate is also influenced by a kinetic factor, which somehow depends on the number of attempts to create a nucleus, that translates into a significant density of proto-nuclei in the system. These transient tiny nuclei are not accessible to experiments, but they can be observed in molecular simulations, and their number and size distributions can be acquired and analyzed. The number distributions are carefully characterized as a function of the system size, showing the expected behavior, with limited spurious effects due to the finite simulation box. It is also shown that the proto-nuclei do exist even in the stable phase, in agreement with the fact that the (unfavorable) volume contribution to their free energy is negligible in the first stages of nucleation. Moreover, the number and size distributions evolve continuously between the stable and the metastable phases, in particular when crossing the coexistence temperature. The size distributions associated with any nucleus and with the largest one have also been calculated, and their relationship recently established for bubbles in a liquid [Puibasset, J. Chem. Phys. 157, 191102 (2022)] has been shown to apply here. This is an important relation for free energy barrier calculations with biased molecular simulations.
DASH properties: Estimating atomic and molecular properties from a dynamic attention-based substructure hierarchy
Authors: Lehner Marc T. , Katzberger Paul , Maeder Niels , Landrum Gregory A. , Riniker Sereina
Published: August 2024

Recently, we presented a method to assign atomic partial charges based on the DASH (dynamic attention-based substructure hierarchy) tree with high efficiency and quantum mechanical (QM)-like accuracy. In addition, the approach can be considered “rule based”—where the rules are derived from the attention values of a graph neural network—and thus, each assignment is fully explainable by visualizing the underlying molecular substructures. In this work, we demonstrate that these hierarchically sorted substructures capture the key features of the local environment of an atom and allow us to predict different atomic properties with high accuracy without building a new DASH tree for each property. The fast prediction of atomic properties in molecules with the DASH tree can, for example, be used as an efficient way to generate feature vectors for machine learning without the need for expensive QM calculations. The final DASH tree with the different atomic properties as well as the complete dataset with wave functions is made freely available.
Key parameters to optimize the photothermoelectric effect of thermoelectric materials
Authors: Yin Cheng-Hao , Jiang Hong-Tao , Chen Li-Da , Lv Yang-Yang , Yao Shu-Hua , Zhou Jian , Chen Y. B. , Lu Ming-Hui , Chen Yan-Feng
Published: August 2024

Recently, photothermoelectric effect of thermoelectric materials has been hotly explored to develop self-powered and large bandwidth photodetectors working at ambient conditions. However, the key parameters for optimized photothermoelectric effect are still elusive. Here, based on the two-temperature model under static condition, we theoretically studied the key parameters to optimize the photothermoelectric performance of thermoelectric materials. Results verify that when the incident electromagnetic wave only generates electronic intra-band excitation, there is an ideal carrier concentration to optimize the photothermoelectric voltage; when the wavelength of a detected electromagnetic wave can resonantly excite quasi-particle (like phonons) except electrons, the photothermoelectric voltage can be enhanced significantly around the resonant wavelength regime; and when the electronic inter-band transition can be excited by an electromagnetic wave, photothermoelectric voltage is significantly increased due to the high optical absorption. As an example, the theoretical dependence of the photothermoelectric voltage of SnSe on wavelength is in line with the experimental result. This work elucidates the crucial parameters of thermoelectric materials to achieve the ideal photothermoelectric performance.
Coupling dynamics of locally active memristor based neurons
Authors: Dong Yujiao , Guo Rongrong , Liang Yan , Yang Jinqiao , Wang Guangyi
Published: August 2024

Brain-like dynamics require third-order or higher-order complexity. In order to investigate the coupling neuromorphic behaviors of identical third-order memristive neurons, this paper begins with the aim of exploring two identical neuron based dynamics under distinct operating regimes and coupling strengths. Without coupling, the single neuron can exhibit resting states, periodic spikes, or chaos depending on the bias condition. The uncoupled resting neurons can be activated by resistive coupling, inducing inhomogeneous resting states (static Smale paradox) and inhomogeneous spikes (dynamic Smale paradox) due to the edge of chaos regime. Considering the single neuron at the periodic spikes or chaotic states, the coupled neurons can mimic shocking oscillation death, non-periodic asynchronization, and periodic synchronization via the Hopf bifurcation theory. From the above analyses, an artificial ring neural network is constructed using 100 memristive neurons and resistive synapses to further study the coupled mechanism, generating exotic spatiotemporal patterns such as chimera death, amplitude chimera, solitary states, and asynchronization because of symmetry breaking. This sheds new light on exploring exotic spatiotemporal patterns of networks based on memristive neurons from the perspective of the nonlinear circuit theory.
More than just smoke and mirrors: Gas-phase polaritons for optical control of chemistry
Authors: Nelson Jane C. , Weichman Marissa L.
Published: August 2024

Gas-phase molecules are a promising platform to elucidate the mechanisms of action and scope of polaritons for optical control of chemistry. Polaritons arise from the strong coupling of a dipole-allowed molecular transition with the photonic mode of an optical cavity. There is mounting evidence of modified reactivity under polaritonic conditions; however, the complex condensed-phase environment of most experimental demonstrations impedes mechanistic understanding of this phenomenon. While the gas phase was the playground of early efforts in atomic cavity quantum electrodynamics, we have only recently demonstrated the formation of molecular polaritons under these conditions. Studying the reactivity of isolated gas-phase molecules under strong coupling would eliminate solvent interactions and enable quantum state resolution of reaction progress. In this Perspective, we contextualize recent gas-phase efforts in the field of polariton chemistry and offer a practical guide for experimental design moving forward.
Reconfigurable frequency demultiplexer using coupled-resonator elastic waveguides
Authors: Cui Yi-Ming , Dong Hao-Ran , Wang Yan-Feng , Laude Vincent , Wang Yue-Sheng
Published: August 2024

Reconfigurable coupled-resonator elastic waveguides are formed using defects composed of threaded rods, fixed with nuts and attached to a perforated two-dimensional phononic crystal slab. The resonant frequency of the defect can be tuned continuously within a complete phononic bandgap by adjusting the length of the threaded rod. Straight waveguides are formed from a line of defects. Phononic circuits are created by coupling three parallel straight waveguides. Through precise manipulation of the length of the threaded rod assembly, frequency demultiplexing of Lamb waves is achieved. Numerical and experimental results are found to be in good agreement. This work is of significance for the practical design of phononic devices including reconfigurable circuits.
Observation of enhanced heat transfer between a nanotip and substrate at nanoscale distances via direct temperature probing with Raman spectroscopy
Authors: Huang Xiaona , Sun Qiangsheng , Xu Shen , Yue Yanan , Wang Xinwei , Xuan Yimin
Published: August 2024

Nanoscale heat transfer between two nanostructured surfaces holds paramount significance in the realms of extreme manufacturing and high-density data storage. However, experimental probing of heat transfer encounters significant challenges, primarily due to limitations in current instrumentation. Here, we report a method based on Raman spectroscopy to directly probe the temperature difference between a Si nanotip and SiC substrate. Results indicate a decrease in substrate temperature, while the temperature of the nanotip remains relatively stable as the nanotip moves away from the substrate from approximately 82.5 to 1320 nm. We trace this enhanced heat transfer to a significant augmentation, by one order of magnitude, in air conduction and thermal radiation energy exchange theoretically, with air conduction being the dominant mode over thermal radiation. This work advances the direct observation of surface temperatures with gaps smaller than 1 μm, utilizing a noncontact and nondestructive Raman technique, which can be extended to studying near-field heat transfer across various Raman-active surfaces.