bluuebunny/crossref_metadata_2025 huggingface dataset:
Glycerolysis of palm kernel oil catalized by MgO on mono and diglyceride composition and their antibacterial activity
Authors: Ngatirah Ngatirah , Kusumastuti Kusumastuti , Tarigan Cakra W. , Suparyanto Teddy , Trinugroho Joko P. , Pardamean Bens
Published: March 2024

Monoglyceride and diglyceride are known as emulsifiers that have been used in the food industry. Furthermore, both mono and diglyceride also have the potential to be utilized as antibacterial compounds. Both of them can be produced from natural source, such as palm kernel oil, via glycerolysis reaction. This study aims to determine the effect of temperature and time of glycerolysis reaction on the composition of mono and diglyceride and their capability as an antibacterial agent. This study used a split-plot design with the temperature of glycerolysis as the main plot (80°C, 90°C, and 100°C) and the time of glycerolysis as the subplot (3, 4, and 5 hours). Several parameters were analyzed, including acid value, percent conversion, and antibacterial activity. Then, Gas Chromatography-Mass Spectrometry (GC-MS) was used to analyze glycerolysis products. Our results showed that the variations in temperature and time of glycerolysis had no effect on acid numbers, percentage conversion, and antibacterial activity. In addition, the glycerolysis products have a higher zone of inhibition against Bacillus subtilis compared to Escherichia coli. The highest percentage of conversion was obtained at glycerolysis temperature of 100°C and 5 hours. From the results of GC-MS analysis, monolaurin was obtained at 12.06 percent area.
Population trend of Lesser Adjutant (Leptoptilos javanicus) in Muar, Johor using eBird data
Authors: Athirah Fauzi Nur , Munian Kaviarasu , Atiqah Norazlimi Nor
Published: March 2024

The Lesser Adjutant (Leptoptilos javanicus) is a globally vulnerable stork species that is sporadically distributed in south and southeast Asia. In Malaysia, even though the population shows a gradual decline, the species population status in 2004-2006 is considered stable. However, the recent population status of the species is yet to be documented and is in question. Hence, we used data from the citizen science project, eBird to assess the population trend of Lesser Adjutants over 20 years in two selected sites in Muar, Johor. The population of Lesser Adjutants in Pantai Leka reduced over time while the population in Sungai Balang paddy field was likewise. The paddy field might become an alternate choice for the species due to developments and disturbances along the Pantai Leka shore. Most of the coastal mangrove forests in Muar have been degraded caused by the expansion of coconut and oil palm plantations; these remaining two valuable habitats need to be conserved. We discussed the population trends of Lesser Adjutant in two study sites and recommendations to conserve the species and its habitats.
Optimizing Biodiversity Conservation in Sundaland through Advanced Geospatial Techniques and Remote Sensing Technologies
Authors: Gabi Alhassan Usman , Abdullah Nazirah Mohamad
Published: March 2024

Sundaland ecosystems are under threat from human activity and climate change such as logging, agricultural practices, overexploitation of wildlife and climatic change that have led to frequent forest fires and a decline in indigenous plant and animal species. This study investigates the risks to Sundaland's biodiversity as well as the management possibilities using GIS, RS, and AI. The goal was to find out how artificial intelligence (AI) can be applied to effectively manage biodiversity and expand on the body of knowledge already available about the useful roles that GIS and RS play in the area. In this systematic method, seven databases were used to gather data from 110 research publications, of which 101 were screened for scope and subject variable. 80% (81articles) of the examined studies collected data using GIS and RS. It is found that. AI in biodiversity management is poised to grow, offering new opportunities to address the intricate challenges facing our planet's diverse ecosystems. In conclusion, for efficient monitoring, well-informed policy creation, and decision-making to guarantee the long-term preservation of Sundaland's biodiversity, integration of GIS, RS, and AI is essential.
A Review on Smart Materials in Biomedical Applications: Current Trends and Future Challenges
Authors: Mishra Vishwesh , Sunil B D Y , Judi Hawraa K. , Jain Alok Kumar , R J Anandhi , Kaushik Abhishek
Published: March 2024

Smart materials have been revolutionizing the field of biomedical engineering due to their unique properties and capabilities. They are able to respond to various external stimuli such as temperature, pH, light, and magnetic fields, among others. In this review, we will discuss the current trends and future challenges in the use of smart materials in biomedical applications. We will focus on the different types of smart materials and their properties, as well as their potential applications in drug delivery, tissue engineering, biosensors, and medical devices. We will also discuss the challenges and limitations associated with the use of smart materials, such as biocompatibility, stability, and scalability. Finally, we will provide an outlook on the future of smart materials in biomedical applications and the potential impact on healthcare.
Processing of Advanced Materials for Next-Generation Electronics and Photonics - A Review
Authors: Sharma Avdhesh Kumar , Somaiah A , kareem Ali , Sharma Vishal , R J Anandhi , Parmar Ashish
Published: March 2024

Advanced materials play a crucial role in the development of next-generation electronics and photonics due to their unique physical and chemical properties. This review highlights recent advances in the processing of advanced materials, including two-dimensional materials, organic semiconductors, and perovskites, for their integration into electronic and photonic devices. Specifically, we discuss the methods of material synthesis, characterization, and device fabrication, as well as their applications in transistors, photovoltaics, light-emitting diodes, and sensors. We also address the challenges and opportunities associated with the development of advanced materials for the future of electronics and photonics.
Innovative Advances and Prospects in In Situ Materials Testing: A Comprehensive Review
Authors: Agrawal Manoj , Antham Chandra Prakash , Jalal Sarah Salah , Nagpal Amandeep , Rajalakshmi B , Dwivedi Shashi Prakash
Published: March 2024

Real-time analysis of materials in use is crucial in the in-situ field. In situ testing is essential for assessing materials in extreme conditions such as aviation, energy, and military applications. Advancement in situ testing methods have opened up research prospects. Strain measurement, deformation conduct mechanical characteristics, microstructure, spectral analysis, electrical chemistry, corrosion resistance, thermal resistance, elevated temperature testing, fatigue testing, nano mechanics, non-destructive evaluation, and in situ microscopy have advanced. These advances enable anatomical and practical material investigation, improving understanding of their function. Characterization methods include acoustic emission, neutron scattering, X-ray diffraction, synchrotron radiation, and scanning probe microscopy have improved in situ testing. With these technologies, scientists can build new materials with specified properties and research material behaviour fundamentals. In situ testing helps develop high-performance materials and understand how they react in extreme situations. In real-world applications, in situ testing improves material response comprehension and aids material design and optimization in several industries. X-ray diffraction, Synchrotron radiation techniques are suitable conducting in situ analysis on crystalline solids. While Scanning electron microscopy, electron microscopy and acoustic emission techniques can be used to determine properties up to nano level.
Smart Materials for Sensing and Actuation: State-of-the-Art and Prospects
Authors: jain Toshit , Sunil B D Y , Hasan Mustafa Asaad , Jain Alok , B Swathi , Chahuan Neeraj
Published: March 2024

This research paper provides a comprehensive review of the current state-of-the-art and prospects of smart materials for sensing and actuation applications. Smart materials, with their unique ability to respond to external stimuli, have been the subject of extensive research and development in recent years. The paper begins by discussing the various types of smart materials, including piezoelectric materials, shape memory alloys, and electroactive polymers, and their properties and applications in sensing and actuation. the paper covers the advancements in the design and fabrication of smart materials and devices, including the use of nanotechnology and 3D printing. The potential for integration with emerging technologies, such as artificial intelligence and the internet of things, is also explore. The paper provides a comprehensive and in-depth analysis of the state-of-the-art and prospects of smart materials for sensing and actuation applications. The research presented has significant implications for the development of nextgeneration smart materials and devices, with the potential to revolutionize various industries and improve our quality of life.
Economic development and the rural environment: BUMDES development strategy
Authors: Febrina Rury , Marta Auradian , Amin Raja Muhammad , Hadi Sofyan
Published: March 2024

The Sustainable Development Goals in Indonesia are not only included in the national development goals but are also integrated with village development, or what are known as Village SDGs. The strategy for developing village-owned enterprises (BUMDesa) is one of the main indicators for achieving the Village SDG goals, namely Villages without poverty and Villages that care for the environment. BUMDesa is a village- owned business entity that functions to optimize village potential in improving community welfare by utilizing all economic potential, economic institutions, and the potential of natural resources and human resources. This study aims to explore rural development through the development strategies of village-owned enterprises in Mandau District and Bengkalis Regency and the factors that hinder the BUMDes development strategy. The method used in this study is a qualitative method with an exploratory type. Data collection techniques through interviews with BUMDes organizational instruments and local government and a literature review The results of this study link the stages in running the BUMDesa business unit (Village BUM Planning, Village BUM observation, arrangement, and selection, asset maintenance, and reporting of business results) with the principles of professional, open, and responsible, participatory, priority Village management. local and sustainable resources. The development of BUMDesa has not been optimal as seen from the presence of problems, namely the organizational structure of BUMDesa as well as work procedures and relationships between BUMDesa organizational devices, constraints in carrying out duties and authorities, and management and development of technology-based business units. The implementation of deliberative democracy has not been optimal in making strategic policies related to BUMDesa, as well as in fostering, supervising, and developing BUMDesa.
Environmental sustainability through Sendang Sombomerti ecotourism management
Authors: Saputra Boni , Pegi Andre Lofika , Suripto  , Syolendra Dwi Finna , Fajri Hidayatul
Published: March 2024

Ecotourism is a model of sustainable tourism that is environmentally sound and needs to be developed. Ecotourism needs to be developed because it prioritizes environmental sustainability and pays attention to the balance of interactions between humans and nature. Thus, finding out how and to what extent ecotourism management supports environmental sustainability is this research’s focus point and objective. The method used in this research is a qualitative descriptive type. The descriptive type was chosen because it aims to obtain an overview of how and to what extent the local community ability to preserve the environment through the management of Sendang Sombomerti ecotourism in Sombomerten Village, Sleman Regency, Yogyakarta. Primary data and secondary data also support data collection. Research informants were selected using the snowball sampling technique. The collected data were then analyzed using source triangulation. Based on the results of field data analysis, it is known that the local community management of Sendang Sombomerti ecotourism in preserving the environment can be categorized as good because it is by the principles of ecotourism development. So that realizing good environmental sustainability will be easily achieved and maintained, community economic sustainability will also be more easily realized.
Marine pollutions in Indonesia: Contradiction between regulations and settlement conditions
Authors: Tome Abdul Hamid , Rahim Erman I , Arief Supriyadi A. , Pautina Anas
Published: March 2024

Exploration activities at sea continuously and lack of attention to environmental impacts actually have an impact on marine pollution such as Asphalt leaks in tankers in the North Nias sea in March 2023. Even though there has been a convention on the law of the sea to national legal regulations in Indonesia. The description of the above problems needs to be examined comprehensively in the following discussion, which is then formulated by examining the condition of marine pollution settlement in Indonesia and the legal construction of marine pollution liability in Indonesia. The results of the study show that the condition of marine pollution settlement in Indonesia has yet to be entirely carried out through concrete law enforcement. The disparity in the settlement of environmental pollution shows that there is still weak law enforcement carried out by the Indonesian government. It opens space for marine pollution to continue to recur. If referring to the 1982 UNCLOS and the Law on Ratification of UNCLOS and the PPLH Law, the settlement can be carried out by requesting absolute liability due to acts of pollution carried out by requesting compensation following the Polluter Pays Principle.
Expert*innen-Interviews zur Einschätzung der Implementation, Barrieren und Ressourcen der Evidenzbasierten Praxis (EBP) in der Physio-, Ergo- und Sprachtherapie in Deutschland, basierend auf den Ergebnissen einer EBP-Umfrage
Authors: Reinecke Sarah , Mijic Marko , Ernst Kathrin , Lohmann Marieke , Koch Maren , Dreher Christian , Gerhard Janina , Jung Andrés , Balzer Julia
Published: March 2024

Hintergrund Die wissenschaftliche Kompetenz bei der Anwendung Evidenzbasierter Praxis (EBP) in den Berufsgruppen Physiotherapie (PT), Ergotherapie (ET) und Sprachtherapie (ST) variiert stark, aufgrund der derzeitigen divergenten Ausbildungsstruktur (Ausbildung/Studium) in Deutschland.

Ziel Die qualitative Studie evaluierte mithilfe von Expert*inneninterviews die Umsetzungsbarrieren der vorangegangenen EBP-Studie und identifizierte Expert*innenmeinungen zu möglichen Lösungsansätzen für therapeutische Berufe.

Methode Basierend auf den Haupterkenntnissen und einzelnen Zitaten des vorangegangenen Surveys wurde ein Interviewleitfaden erstellt und anhand einer Interview-Checkliste (COREQ) überprüft und angepasst. Ausgewählt wurde je eine Person als Expert*in aus den Bereichen PT, ET und ST, die sich mit der Thematik der EBP im Berufsalltag beschäftigt und Autor*in von Publikationen zum Thema EBP ist. Die 3 Interviews fanden von Juni–September 2020 statt. Die Auswertung des Datenmaterials erfolgte nach der induktiven Kategorienentwicklung in Anlehnung an Mayring 1
2 und Kuckartz 3, die daraus resultierenden Kategorien wurden strukturiert und auf die Forschungsfrage angewendet.

Ergebnisse Die EBP-Teilnehmenden waren sich bei den Umfrageergebnissen zum Umsetzungsgrad von EBP einig. Beschrieben wurden intrinsische Faktoren, die den Kategorien: Einstellung zu EBP, Verständnis von EBP und Kompetenzentwicklung sowie persönliche Faktoren zugeordnet werden konnten, zudem extrinsische strukturell-organisatorische Faktoren wie Ausbildungsstruktur, Fortbildungen, Arbeitsplatz, Netzwerk, Rahmenbedingungen, Zugang zu Literatur und Forschung sowie zeitliche und finanzielle Ressourcen. Nach Meinung der Expert*innen können alle intrinsischen und extrinsischen Faktoren je nach Ausprägung fördernd oder hemmend wirken.

Schlussfolgerung Dem Ergebnis zufolge ist ein genaues Verständnis von EBP für deren Umsetzung von entscheidender Bedeutung, es wirkt sich auf die persönliche Einstellung und die Beschaffenheit der äußeren Rahmenbedingungen aus. Ein korrektes Verständnis von EBP und die Kompetenzentwicklung in den 3 Berufen durch Ausbildung, Fortbildung und Unterstützung am Arbeitsplatz kann die Umsetzung von EBP fördern.
EUS-guided hydrogel injection to separate pancreatic head carcinoma from duodenum for enhanced radiotherapy: Multi-site feasibility study
Authors: Bhutani Manoop S. , Narang Amol K. , Ding Kai , Casey Brenna , Krishnan Kumar , Koay Eugene J. , Hong Theodore S. , Herman Joseph M. , Griffin Kristen H. , Shin Eun Ji
Published: March 2024

Background and study aims The proximity of a pancreas head tumor to the duodenum often limits delivery of an ablative dose of radiation therapy. This study evaluated the feasibility and safety of using an injectable polyethylene glycol (PEG) hydrogel between the head of the pancreas and duodenum.

Patients and methods In a multi-site feasibility cohort study of patients with localized pancreatic cancer, PEG hydrogel was injected under endoscopic ultrasound guidance to temporarily position the duodenum away from the pancreas. Procedure characteristics were recorded, including hydrogel volume and space created. Patients were monitored for adverse events (AEs) and radiotherapy toxicity.

Results In all six intent-to-treat patients (four with borderline resectable, two with locally advanced disease), the ability to place and visualize PEG hydrogel and create space between the duodenum and the head of the pancreas was successful. There were no procedure-related AEs resulting in radiotherapy delay. There were no device-related AEs and no reports of pancreatitis.

Conclusions PEG hydrogel was successfully placed, created space between the duodenum and the head of the pancreas, and was not associated with major toxicity. Enhancing radiotherapy for pancreatic cancer by using PEG hydrogel to create peri-duodenal space could have beneficial implications for treatment and warrants more exploration.
Rationalising Optimal Dosing of Phytotherapeutics For Use In Children: Current Status – Potential Solutions – Actions Needed
Authors: Hensel Andreas , Bauer Rudolf , Heinrich Michael , Hempel Georg , Kelber Olaf , Kraft Karin , Lehmann Birka , Medà Montserrat Mesegué , Nieber Karen , Roether Bernd , Rollinger Judith Maria , Wiebelitz Rüdiger
Published: March 2024

“Children are not small adults with respect to the treatment with medicinal products.” This statement of the WHO was the basis for the initiative of the European Commission for the establishment of a paediatric regulation in 2007 to improve the health of children by facilitating the development of medicines for children and adolescents. Seventeen years later, in the field of herbal medicinal products, results are still sobering. Therefore, the Foundation Plants for Health, Society for Medicinal Plants and Natural Products Research, and German Society for Phytotherapy organised a symposium to assess the status quo for the paediatric use of herbal medicinal products (HMPs), to analyse the causes of the current situation, and to discuss strategies for establishing the proof of safe and efficacious HMPs for children.

The current situation for HMPs and their use in children is not fulfilling the requirements of legislation. HMPs in paediatrics are effective and safe, but considering the needs of children is necessary. In European countries, the use, registration, and marketing of HMPs are different, depending on the respective national regulations and specific traditions. EU herbal monographs are the best common denominator for such procedures. Emerging safety discussions must be considered. New approaches with real-world data might be a solution. The regulatory framework is to be adapted. Defining rationalised dosing for HMPs can be achieved by the extrapolation of data from adults, by using existing clinical data for children, and by using RWD. Therefore, a strong need for revising restrictions for the use of HMPs in children and rationalising defined dosage regimes is obvious.
One-Pot N-α-C(sp3)–H Bond Functionalisation Cascade for the Synthesis of Polysubstituted Imidazoles
Authors: Kadu Vikas D. , Sankala Naga Chandradudu , Hublikar Mahesh G. , Bansode Shahaji I. , Bhosale Raghunath B.
Published: March 2024

A one-pot eco-friendly oxidative N-α-C(sp3)–H bond functionalisation of arylmethylamines for the synthesis of tetrasubstituted imidazoles is demonstrated. The substrate scope of these amines has been well-explored with different substrates, such as 1,2-diketones, an α-hydroxy ketone and phenylacetophenone. In the presence of FeCl3 catalyst and green oxidant O2, the easily accessible substrates afforded tetrasubstituted imidazoles in up to 94% yield.
A counterexample to a conjecture of M. Ismail
Authors: Castillo K. , Mbouna D.
Published: March 2024

In an earlier work [K. Castillo et al., J. Math. Anal. Appl. 514, 126358 (2022)], we give positive answer to the first, and apparently more easy, part of a conjecture of M. Ismail concerning the characterization of the continuous q-Jacobi polynomials, Al-Salam-Chihara polynomials or special or limiting cases of them. In this note we present an example that disproves the second part of such a conjecture, and so this issue is definitively closed.
How to regulate pattern formations for malware propagation in cyber-physical systems
Authors: Cheng Haokuan , Xiao Min , Yu Wenwu , Rutkowski Leszek , Cao Jinde
Published: March 2024

Malware propagation can be fatal to cyber-physical systems. How to detect and prevent the spatiotemporal evolution of malware is the major challenge we are facing now. This paper is concerned with the control of Turing patterns arising in a malware propagation model depicted by partial differential equations for the first time. From the control theoretic perspective, the goal is not only to predict the formation and evolution of patterns but also to design the spatiotemporal state feedback scheme to modulate the switch of patterns between different modes. The Turing instability conditions are obtained for the controlled malware propagation model with cross-diffusion. Then, the multi-scale analysis is carried out to explore the amplitude equations near the threshold of Turing bifurcation. The selection and stability of pattern formations are determined based on the established amplitude equations. It is proved that the reaction–diffusion propagation model has three types of patterns: hexagonal pattern, striped pattern, and mixed pattern, and selecting the appropriate control parameters can make the pattern transform among the three patterns. The results of the analysis are numerically verified and provide valuable insights into dynamics and control of patterns embedded in reaction–diffusion systems.
Performance of normally off hydrogen-terminated diamond field-effect transistor with Al2O3/CeB6 gate materials
Authors: Minghui Zhang , Wei Wang , Genqiang Chen , Rui Xie , Feng Wen , Fang Lin , Yanfeng Wang , Pengfei Zhang , Fei Wang , Shi He , Yuesong Liang , Shuwei Fan , Kaiyue Wang , Cui Yu , Tai Min , Hongxing Wang
Published: March 2024

In this work, we demonstrate a hydrogen-terminated diamond (H-diamond) field-effect transistor (FET) with Al2O3/CeB6 gate materials. The CeB6 and Al2O3 films have been deposited by electron beam evaporation technique, sequentially. For the 4/8/12/15 μm gate length (LG) devices, the whole devices demonstrate distinct p-type normally off characteristics, and all the threshold voltage are negative; all the absolute values of leakage current density are 10−4 A/cm2 at a VGS of −11 V, exhibiting a relatively low leakage current density compared with CeB6 FETs, and this further demonstrates the feasibility of the introduction of Al2O3 to reduce the leakage current density; the maximum drain–source current density is −114.6, −96.0, −80.9, and −73.7 mA/mm, which may be benefited from the well-protected channel. For the 12 μm LG devices, the saturation carrier mobility is 593.6 cm2/V s, demonstrating a good channel transport characteristic. This work may provide a promising strategy for the application of normally off H-diamond FETs significantly.
Deciphering the irradiation induced fragmentation–rearrangement mechanisms in valence ionized CF3CH2F
Authors: Bonfim Víctor S. A. , Souza Cauê P. , de Oliveira Daniel A. B. , Baptista Leonardo , Santos Antônio C. F. , Fantuzzi Felipe
Published: March 2024

The increasing presence of 1,1,1,2-tetrafluoroethane (CF3CH2F) in the atmosphere has prompted detailed studies into its complex photodissociation behavior. Experiments focusing on CF3CH2F irradiation have unveiled an array of ions, with the persistent observation of the rearrangement product CHF2+ not yet fully understood. In this work, we combine density functional theory, coupled-cluster calculations with a complete basis set formalism, and atom-centered density matrix propagation molecular dynamics to investigate the energetics and dynamics of different potential pathways leading to CHF2+. We found that the two-body dissociation pathway involving an HF rearrangement, which was previously considered complex for CHF2+ formation, is actually straightforward but not likely due to the facile loss of HF. In contrast, our calculations reveal that the H elimination pathway, once thought of as a potential route to CHF2+, is not only comparably disadvantageous from both thermodynamic and kinetic points of view but also does not align with experimental data, particularly the lack of a rebound peak at m/z 101–102. We establish that the formation of CHF2+ is predominantly via the HF elimination channel, a conclusion experimentally corroborated by studies involving the trifluoroethylene cation CF2CHF+, a key intermediate in this process.
Smart droplet bouncing on dielectric surfaces under uniform electric fields
Authors: Zeng Ji , Wu Jiayao , Gao Ge , Zhou Yifan , Zeng Yubing , Wang Qing , Zheng Huai
Published: March 2024

The electric field is considered an effective stimulus to control droplet bounce or adhesion on demand on solid surfaces, which is important for various applications, including water harvesting and oil/water separation. However, it remains challenging to switch droplet bouncing/adhering on electrode surfaces smartly. Herein, we present a smart control method for droplet bouncing on dielectric surfaces by coupling charge transfer with contact electrification and a uniform electric field. Subject to electric fields, water droplets carrying the like charges in the insulating silicone oil present electric field-direction-dependent impact behaviors, bifurcating into bouncing and adhesion on hydrophobic and hydrophilic surfaces. Furthermore, oppositely charged water droplets with contact electrification led to contrary bouncing behaviors on hydrophobic and hydrophilic surfaces. The transfer charges and electric forces in the experiments are especially quantitively analyzed. By constructing dielectric pairs with hydrophobic and hydrophilic surfaces, reciprocating bouncing or selective adhesion can be modulated via switching electric field directions. This route of separately charging droplets and building electric fields facilitates droplet manipulation techniques and applications.
Grad–Shafranov equilibria via data-free physics informed neural networks
Authors: Jang Byoungchan , Kaptanoglu Alan A. , Gaur Rahul , Pan Shaowu , Landreman Matt , Dorland William
Published: March 2024

A large number of magnetohydrodynamic (MHD) equilibrium calculations are often required for uncertainty quantification, optimization, and real-time diagnostic information, making MHD equilibrium codes vital to the field of plasma physics. In this paper, we explore a method for solving the Grad–Shafranov equation by using physics-informed neural networks (PINNs). For PINNs, we optimize neural networks by directly minimizing the residual of the partial differential equation as a loss function. We show that PINNs can accurately and effectively solve the Grad–Shafranov equation with several different boundary conditions, making it more flexible than traditional solvers. This method is flexible as it does not require any mesh and basis choice, thereby streamlining the computational process. We also explore the parameter space by varying the size of the model, the learning rate, and boundary conditions to map various tradeoffs such as between reconstruction error and computational speed. Additionally, we introduce a parameterized PINN framework, expanding the input space to include variables such as pressure, aspect ratio, elongation, and triangularity in order to handle a broader range of plasma scenarios within a single network. Parameterized PINNs could be used in future work to solve inverse problems such as shape optimization.
Probing the critical point of MgSiO3 using deep potential simulation
Authors: Xu Fei-Yang , Li Zhi-Guo , Chen Xiang-Rong , Geng Hua Y. , Liu Lei , Hu Jianbo
Published: March 2024

The giant impact between proto-Earth and a Mars-sized planet called Theia resulted in the formation of the Earth–Moon system, and the silicate mantles of the initial bodies may have partly been vaporized. Here, we develop a machine learning potential for MgSiO3 based on the data from first-principles calculations to estimate its critical point. The variations in pressure along different isotherms yield the position of the critical point of MgSiO3 at 0.54 g cm−3 and 6750 ± 250 K, which agrees with the previous theoretical estimation. We also simulate the MgSiO3 melt under a spectrum of critical conditions to understand the changes in coordination environment with density and temperature. The fourfold Si–O coordination hardly changes with increasing density at 3000 K. However, with increasing temperature, the dominance of four-coordinated Si–O diminishes rapidly as density decreases. Regarding Mg–O coordination, the overall trend, which varies with temperature and density, remains largely consistent with Si–O but with a greater diversity in the types of coordination due to more bond breaking events. Our work opens a new avenue by employing machine learning methods to estimate the critical point of silicates.
Electrostatic conductive disc singularity resolved
Authors: Smirnov S. , Podivilov E. , Sturman B.
Published: March 2024

The conventional electrostatic solutions for two-dimensional (2D) electrodes possess edge singularities for the surface charge density σ and the normal component of the electric field En. These singularities are generally non-physical because they admit infinite gradients of the concentration of free charge carriers. In particular, they are unacceptable in the studies of the local field sensitive effects, such as the electric breakdown and the ferroelectric domain reversal. We claim that account for diffusion of free charge carriers leads to the disappearance of the edge singularities. This generalization occurs consistently within the same basic concept of conduction. Specifically, we consider the case of U-biased circular disc electrode of radius a. Account for diffusion leads here to a strongly nonlinear integral 2D equation for the electrostatic potential φ(r). Numerical solution of this equation shows that the law σ(a)∝U2/a takes place. Outside a close vicinity of the disc edge, we stay close to the conventional electrostatic solution for φ and σ.
Compact leak-integrate-fire neuron with auto-reset functionality based on a single spin–orbit torque magnetic tunnel junction device
Authors: Wang Shiqi , Chen Runjie , Wang Chenyang , Cai Wenlong , Zhu Daoqian , Du Ao , Wang Zixi , Chen Zanhong , Shi Kewen , Zhao Weisheng
Published: March 2024

Leaky-integrate-fire (LIF) neurons are core components to construct a spiking neural network. The emulation of LIF neurons has been implemented in spintronic devices, but typically suffers from challenges, such as relatively complex design and the requirement of additional operations for resetting. In this Letter, we propose a compact LIF neuron device realized within a single spin–orbit torque (SOT) magnetic tunnel junction device. Distinct from standard memory devices, the input SOT current for the integrating process is applied in a manner such that the magnetization cannot cross the hard plane. Consequently, the device can automatically reset to its original state by the combined effects of anisotropy and damping, which play a vital role during the leaky process as well. We verify the proposal in three types of SOT devices by micromagnetic simulations, and the power consumption is estimated as 0.1 pJ/spike. The auto-reset process is further captured by our single-shot dynamic experiments. With the state-of-the-art SOT technology, our work provides a concise and plausible scheme to mimic LIF neurons, which is of practical interest for neuromorphic computing.
Data-driven control of oscillator networks with population-level measurement
Authors: Vu Minh , Singhal Bharat , Zeng Shen , Li Jr-Shin
Published: March 2024

Controlling complex networks of nonlinear limit-cycle oscillators is an important problem pertinent to various applications in engineering and natural sciences. While in recent years the control of oscillator populations with comprehensive biophysical models or simplified models, e.g., phase models, has seen notable advances, learning appropriate controls directly from data without prior model assumptions or pre-existing data remains a challenging and less developed area of research. In this paper, we address this problem by leveraging the network’s current dynamics to iteratively learn an appropriate control online without constructing a global model of the system. We illustrate through a range of numerical simulations that the proposed technique can effectively regulate synchrony in various oscillator networks after a small number of trials using only one input and one noisy population-level output measurement. We provide a theoretical analysis of our approach, illustrate its robustness to system variations, and compare its performance with existing model-based and data-driven approaches.
Simulating chemical reaction dynamics on quantum computer
Authors: Gong Qiankun , Man Qingmin , Zhao Jianyu , Li Ye , Dou Menghan , Wang Qingchun , Wu Yu-Chun , Guo Guo-Ping
Published: March 2024

The electronic energies of molecules have been successfully evaluated on quantum computers. However, more attention is paid to the dynamics simulation of molecules in practical applications. Based on the variational quantum eigensolver (VQE) algorithm, Fedorov et al. proposed a correlated sampling (CS) method and demonstrated the vibrational dynamics of H2 molecules [J. Chem. Phys. 154, 164103 (2021)]. In this study, we have developed a quantum approach by extending the CS method based on the VQE algorithm (labeled eCS-VQE) for simulating chemical reaction dynamics. First, the CS method is extended to the three-dimensional cases for calculation of first-order energy gradients, and then, it is further generalized to calculate the second-order gradients of energies. By calculating atomic forces and vibrational frequencies for H2, LiH, H+ + H2, and Cl− + CH3Cl systems, we have seen that the approach has achieved the CCSD level of accuracy. Thus, we have simulated dynamics processes for two typical chemical reactions, hydrogen exchange and chlorine substitution, and obtained high-precision reaction dynamics trajectories consistent with the classical methods. Our eCS-VQE approach, as measurement expectations and ground-state wave functions can be reused, is less demanding in quantum computing resources and is, therefore, a feasible means for the dynamics simulation of chemical reactions on the current noisy intermediate-scale quantum-era quantum devices.
Practical phase-space electronic Hamiltonians for ab initio dynamics
Authors: Tao Zhen , Qiu Tian , Bhati Mansi , Bian Xuezhi , Duston Titouan , Rawlinson Jonathan , Littlejohn Robert G. , Subotnik Joseph E.
Published: March 2024

Modern electronic structure theory is built around the Born–Oppenheimer approximation and the construction of an electronic Hamiltonian Ĥel(X) that depends on the nuclear position X (and not the nuclear momentum P). In this article, using the well-known theory of electron translation (Γ′) and rotational (Γ″) factors to couple electronic transitions to nuclear motion, we construct a practical phase-space electronic Hamiltonian that depends on both nuclear position and momentum, ĤPS(X,P). While classical Born–Oppenheimer dynamics that run along the eigensurfaces of the operator Ĥel(X) can recover many nuclear properties correctly, we present some evidence that motion along the eigensurfaces of ĤPS(X,P) can better capture both nuclear and electronic properties (including the elusive electronic momentum studied by Nafie). Moreover, only the latter (as opposed to the former) conserves the total linear and angular momentum in general.
Copper ion concentration detection based on quantum weak measurement of circular dichroism
Authors: Tang Tingting , Huang Hua , Li Jun , He Yu , Li Jie , Liang Xiao , Li Chaoyang
Published: March 2024

In this paper, a high precision detection method of copper ion (Cu2+) concentration based on weak measurement is proposed. The ternary complex formed by Cu2+ with L-tryptophan and phenanthroline reagents has circular dichroism (CD) signal at 605 nm in visible light. The CD signal can be obtained using the intensity contrast as a pointer in the imaginary weak-value amplification scheme. The measured sensitivity and resolution are 0.3417 mradl/mg and 0.058 mg/l, respectively, which is improved by an order of magnitude compared to the traditional CD measurement method. It is also more accurate and less costly than commonly used Cu2+ detection methods. The Cu2+ concentration detection based on the weak measurement of CD signal detection proposed in this paper not only brings technological breakthroughs in the field of heavy metal ion detection, but also is of great significance in promoting the cross-development of chemistry, biomedicine, and life sciences.
Giant enhancement of second harmonic generation via merging bound states in the continuum for vacuum ultraviolet radiation
Authors: Li Jianmei , Chang Wenyao , Guo Zirui , Li Pinxu , Fu Ziyi , Luo Cai , Hou Yanxue , Guo Yang , Gu Changzhi
Published: March 2024

Vacuum ultraviolet (VUV) light plays a crucial role in various scientific and technological fields, such as nanolithography and biomedical treatments. However, the inherent nonlinear optical coefficient of nonlinear optical crystals is typically very low, and increasing the action length is often necessary to improve the nonlinear conversion efficiency. This makes it challenging for these materials to achieve high-density optoelectronic integration at the micro-/nano-scale. In this study, we propose a design for generating coherent VUV radiation close to 175 nm using second harmonic generation (SHG) with an absolute efficiency exceeding 1.2‰ mW−1. This is achieved by merging multiple bound state in the continuum modes in a free-standing photonic crystal slab. Even with fabrication imperfections at a level lower than 10% disorder, the SHG efficiency of the samples remains robust, maintaining an efficiency of at least 2‰. This research provides a beneficial platform for generating efficient VUV light in the nanoscale.
Polarization-induced giant thermoelectric effect in monolayer MoS2
Authors: Liu Ruhao , Lü Haifeng , Zu Xiaotao , Zhang Yan
Published: March 2024

The authors investigate the influence of local polarization on the thermoelectric properties of monolayer MoS2 using a tight-binding approach. It is found that strain-induced polarization in armchair monolayer MoS2 can be easily embedded to strongly enhance the thermoelectric efficiency ZT for quantum wells. The structure we proposed can achieve a figure of merit ZT of 0.8 at room temperature in an armchair MoS2 nanoribbon, and ZT achieves 1 at 500 K. The results facilitate insight and understanding of strain modulated thermoelectric properties of monolayer MoS2 nanodevices, provide theoretical guidance for experiments, and indicate their great potential in thermoelectric devices.
Ultrafast spectroscopy study of DNA photophysics after proflavine intercalation
Authors: Zhou Jie , Wang Xueli , Jia Menghui , He Xiaoxiao , Pan Haifeng , Chen Jinquan
Published: March 2024

Proflavine (PF), an acridine DNA intercalating agent, has been widespread applied as an anti-microbial and topical antiseptic agent due to its ability to suppress DNA replication. On the other hand, various studies show that PF intercalation to DNA can increase photogenotoxicity and has potential chances to induce carcinomas of skin appendages. However, the effects of PF intercalation on the photophysical and photochemical properties of DNA have not been sufficiently explored. In this study, the excited state dynamics of the PF intercalated d(GC)9 • d(GC)9 and d(AT)9 • d(AT)9 DNA duplex are investigated in an aqueous buffer solution. Under 267 nm excitation, we observed ultrafast charge transfer (CT) between PF and d(GC)9 • d(GC)9 duplex, generating a CT state with an order of magnitude longer lifetime compared to that of the intrinsic excited state reported for the d(GC)9 • d(GC)9 duplex. In contrast, no excited state interaction was detected between PF and d(AT)9 • d(AT)9. Nevertheless, a localized triplet state with a lifetime over 5 µs was identified in the PF–d(AT)9 • d(AT)9 duplex.
High mobility of IGO/IGZO double-channel thin-film transistors by atomic layer deposition
Authors: Wen Pan , Peng Cong , Chen Zihui , Ding Xingwei , Chen Fa-Hsyang , Yan Guowen , Xu Lin , Wang Dejian , Sun Xiaoqi , Chen Longlong , Li Junfeng , Li Xifeng , Zhang Jianhua
Published: March 2024

In this paper, top-gate thin-film transistors (TFTs) of two stacked double-channel layers derived from atomic layer deposition in combination with the plasma-enhanced chemical vapor deposition (PECVD) process were fabricated. The Hall measurement shows that the Hall mobility of the indium gallium oxide (IGO)/indium gallium zinc oxide (IGZO) active layer is 1.6 times more that of the amorphous In-rich IGZO/IGZO layer due to superior carrier percolation conduction paths from the polycrystalline IGO layer. Furthermore, x-ray photoelectron spectroscopy analysis indicates that the IGO/IGZO film has much less oxygen vacancy concentration, which is advantageous in improving not only mobility but also stability. The optimized IGO/IGZO TFT showed both high mobility (38.0 cm2 V−1 s−1) and high stability (ΔVTH = +0.14 V) of a positive bias stress under post-deposition annealing at 250 °C. This strategy provides a feasible process for realizing high-performance TFTs that is compatible with ALD-derived oxides and commercial PECVD techniques in the industry.
Insight into the interaction of host–guest structures for pyrrole-based metal compounds and C70
Authors: Li Mengyang , Zhou Yuqi , Wei Bing , Wei Qun , Yuan Kun , Zhao Yaoxiao
Published: March 2024

This study focuses on the recognition and isolation of fullerenes, which are crucial for further exploration of their physical and chemical properties. Our goal is to investigate the potential recognition of the D5h–C70 fullerene using crown-shaped metal compositions through density functional theory calculations. We assess the effectiveness of fullerene C70 recognition by studying the binding energy. Additionally, various analyses were conducted, including natural bond order charge analysis and reduced density gradient analysis, to understand the interaction mechanism between the host and guest molecules. These investigations provide valuable insights into the nature of the interaction and the stability of the host–guest system. To facilitate the release of the fullerene guest molecule, the vis–NIR spectra were simulated for the host–guest structures. This analysis offers guidance on the specific wavelengths that can be utilized to release the fullerene guest from the host–guest structures. Overall, this work proposes a new strategy for the effective recognition of various fullerene molecules and their subsequent release from host–guest systems. These findings could potentially be applied in assemblies involving fullerenes, advancing their practical applications.
Study on the double negativity in deformed single-phase chiral metamaterials under tensile loads
Authors: Wang Jun , Xiang Jiawei , Xuan Dongji , Chen Zhenmu , Wang Rongqi , Liu Qiang , Zhou Xiaoqin
Published: March 2024

Elastic metamaterials with double negativity can manipulate the propagation of elastic waves at sub-wavelength scales by inducing multiple resonances to achieve different negative effective parameters. Numerous efforts have been made to control the dynamic behavior by directly tuning the frequency range of double negativity in elastic metamaterials. This study examines the impact of tensile loads on double negativity in relation to ligament inclination angle. The findings will aid in the direct tunability of double negativity in single-phase chiral metamaterials. The study examines a simple single-phase four-ligament chiral unit with low-order double negativity. The presence of double negativity was verified through band structure analysis and calculation of the four effective dynamic parameters. Additionally, the effects of two geometrical factors on the frequency ranges of negative parameters were investigated through parametric scanning. The results indicate that the frequency range of double negativity reaches its maximum at a ligament inclination angle of around 45° and disappears as the angle approaches 65°. Given that the ligament inclination angle of the unit cells can be easily altered by external tension, this intriguing outcome is leveraged to achieve the emergence and vanishing of double negativity. This characteristic is confirmed through the examination of negative refraction phenomena via simulation examples.
Coupling numerical simulation of plasma arc channel evolution and particle dispersion process
Authors: Zhang Da , Yuan Tiejian , Tang Yuanzheng , Ding Ruixin , Bi Lansen , Shi Song , He Yan
Published: March 2024

Arc discharge plasma (ADP) technology can be applied to disperse easily aggregated materials, such as the carbon nanotubes and Fe3O4. To investigate the evolution of the plasma arc channel and particle dispersion effect during the ADP process, a coupled electrode–plasma channel–workpiece (Fe3O4 clusters) and particle dispersion heat transfer model was established. The simulation results exhibited that the plasma arc formed at 0.05 s acted on the workpiece surface, forming a conical bottle-shaped structure with a wide arc column near the workpiece region and a narrow arc column near the electrode region due to the plasma column–workpiece interaction. With the continuous discharge, a discharge crater was formed on the workpiece surface due to the thermal-pressing effect of the plasma arc, and the dynamic pressure exerted by the arc column on the workpiece center increased continuously, driving the dispersion of the particles. In addition, ADP dispersion experiments were carried out on Fe3O4 to verify the simulation results. The experimental results showed that the morphologies of plasma arc channel evolution and discharge crater agreed with the simulation results. Moreover, the Fe3O4 particles dispersed by the ADP showed good dispersion morphology, which will further promote the spread of ADP technology in the dispersion and application of materials.