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Machine Learning-Based Prediction of Corrosion Inhibition Efficiency of Expired Pharmaceuticals: Model Development and Application

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Journal of Bio- and Tribo-Corrosion 2025年第1期11卷 1-12页

作者： Putra, Dzaki Asari Surya Ardyansyah, Nibras Bahy Putranto, Nicholaus Verdhy Trisnapradika, Gustina Alfa Akrom, Muhamad Rustad, Supriadi Dipojono, Hermawan Kresno Maezono, Ryo Faculty of Computer Science Study Program in Informatics Engineering Universitas Dian Nuswantoro Semarang50131 Indonesia Research Center for Materials Informatics Faculty of Computer Science Universitas Dian Nuswantoro Semarang50131 Indonesia Quantum and Nano Technologies Research Group Faculty of Industrial Technology Institut Teknologi Bandung Bandung40132 Indonesia School of Information Science Japan Advanced Institute of Science and Technology Ishikawa923-1292 Japan

Corrosion poses a significant challenge in industries due to material degradation and high maintenance costs, making effective inhibitors essential. Recent studies suggest expired pharmaceuticals as alternative corrosion inhibitors, but identifying the most efficient compounds can be time-consuming. This study applies machine learning models, particularly Gradient Boosting Regressor (GBR), to predict corrosion inhibition efficiency (CIE). The developed model is integrated into a web-based application, enabling real-time, accurate CIE predictions. Results show GBR as the more precise model for predicting CIE, with low error rates. The streamlit-based web application offers a user-friendly platform, facilitating quick identification of suitable inhibitors. It is flexible, supporting analysis beyond corrosion inhibitors, and significantly enhances the efficiency of the evaluation process. © The Author(s), under exclusive licence to Springer Nature Switzerland AG 2025.

关键词： Adversarial machine learning

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Spin nematic order and superconductivity in J1−J2 Kondo lattice model on the square lattice

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Physical Review B 2025年第7期111卷 075110-075110页

作者： Sho Uraga Yasuhiro Tada Quantum Matter Program Graduate School of Advanced Science and Engineering Hiroshima University Higashihiroshima Hiroshima 739-8530 Japan Institute for Solid State Physics University of Tokyo Kashiwa 277-8581 Japan

We investigate competition and cooperation of magnetic frustration and the Kondo effect in the J1−J2 Kondo lattice model on the square lattice at zero temperature. In this model, the frustrated interactions J1,J2 between the localized spins stabilize spin nematic orders, while the Kondo coupling favors local spin singlets. Using the slave boson mean field approximation, we find that the spin nematic order remains stable against small Kondo coupling, and the localized spins and the conduction electrons are effectively decoupled. On the other hand, a standard Fermi liquid state is formed for sufficiently strong Kondo interactions. Furthermore, in an intermediate region with moderate Kondo coupling, the spin nematic order and the Kondo effect coexist, and superconducting pairing of the conduction electrons is induced by the spinon pairing. We discuss the ground state phase diagram and nature of the quantum phase transitions between the different superconducting states.

关键词： Fermi liquids

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Anomalous enhancement of Néel order in the S=12 square lattice Heisenberg model under fictitious magnetic field

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Physical Review B 2025年第6期111卷 064415-064415页

作者： Takayuki Yokoyama Yasuhiro Tada Quantum Matter Program Graduate School of Advanced Science and Engineering Hiroshima University Higashihiroshima Hiroshima 739-8530 Japan Institute for Solid State Physics University of Tokyo Kashiwa 277-8581 Japan

Fictitious magnetic fields can be introduced in quantum magnets by strain engineering and the Aharonov-Casher effect. Here, we study impacts of a uniform fictitious magnetic field and corresponding Landau quantization on the Néel order in the S=12 Heisenberg model on the square lattice as a prototypical system of quantum magnets. We first analyze the system by using the spin-wave approximation. It is found that the staggered magnetization is enhanced by the fictitious magnetic field and it shows a simple scaling behavior with respect to the magnetic length, in contrast with a naive expectation based on the Dzyaloshinskii-Moriya interaction. We also perform density-matrix-renormalization-group calculations to fully consider quantum effects and obtain quantitatively more accurate results. The enhancement is found to be anomalously strong, and it shows a nontrivial scaling behavior or a fluctuation induced discontinuity. These results are beyond the well-known understanding of correlated systems under magnetic fields called the magnetic catalysis.

关键词： Spin waves

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Machine Learning Stroke Prediction in Smart Healthcare:Integrating Fuzzy K-Nearest Neighbor and Artificial Neural Networks with Feature Selection Techniques

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Computers, Materials & Continua 2025年第3期82卷 5115-5134页

作者： Abdul Ahad Ira Puspitasari Jiangbin Zheng Shamsher Ullah Farhan Ullah Sheikh Tahir Bakhsh Ivan Miguel Pires Department Information System Study Program Faculty of Science and TechnologyUniversitas AirlanggaSurabaya60286Indonesia School of Software Northwestern Polytechnical UniversityXi’an710072China Research Center for Quantum Engineering Design Faculty of Science and TechnologyUniversitas AirlanggaSurabaya60286Indonesia School of Computer Science and Software Engineering Shenzhen UniversityShenzhen518061China Cybersecurity Center Prince Mohammad Bin Fahd University617Al JawharahKhobarDhahran34754Saudi Arabia Cardiff School of Technologies Cardiff Metropolitan UniversityWestern AvenueCardiffCF52YBUK Instituto de Telecomunicacoes Escola Superior de Tecnologia e Gestao de AguedaUniversidade de Aveiroágueda3750-127Portugal

This research explores the use of Fuzzy K-Nearest Neighbor(F-KNN)and Artificial Neural Networks(ANN)for predicting heart stroke incidents,focusing on the impact of feature selection methods,specifically Chi-Square and Best First Search(BFS).The study demonstrates that BFS significantly enhances the performance of both *** BFS preprocessing,the ANN model achieved an impressive accuracy of 97.5%,precision and recall of 97.5%,and an Receiver Operating Characteristics(ROC)area of 97.9%,outperforming the Chi-Square-based ANN,which recorded an accuracy of 91.4%.Similarly,the F-KNN model with BFS achieved an accuracy of 96.3%,precision and recall of 96.3%,and a Receiver Operating Characteristics(ROC)area of 96.2%,surpassing the performance of the Chi-Square F-KNN model,which showed an accuracy of 95%.These results highlight that BFS improves the ability to select the most relevant features,contributing to more reliable and accurate stroke *** findings underscore the importance of using advanced feature selection methods like BFS to enhance the performance of machine learning models in healthcare applications,leading to better stroke risk management and improved patient outcomes.

关键词： Fuzzy K-nearest neighbor artificial neural network accuracy precision recall F-measure Chi-Square best search first heart stroke

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Insights into the role of metal dopant on ammonia decomposition over graphene-supported Ni6, Ni5Pt, and Ni5Rh clusters

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International Journal of Hydrogen Energy 2025年 130卷 168-175页

作者： Yusuf, Alfani Budiantono, Reva Juangsa, Firman Bagja Aziz, Muhammad Budiyanto, Muhammad Arif Saputro, Adhitya Gandaryus Mahyuddin, Muhammad Haris Graduate Program of Engineering Physics Faculty of Industrial Technology Institut Teknologi Bandung Jl. Ganesha 10 Bandung40132 Indonesia PLN Nusantara Power UMRO Jl. Pluit Karang Ayu Barat No. 1 Jakarta14450 Indonesia Thermal Science and Engineering Research Group Faculty of Mechanical and Aerospace Engineering Institut Teknologi Bandung Jl Ganesha 10 Bandung40132 Indonesia Institute of Industrial Science The University of Tokyo 4-6-1 Komaba Meguro-ku Tokyo153-8505 Japan Department of Mechanical Engineering Universitas Indonesia Depok16424 Indonesia Quantum and Nano Technology Research Group Faculty of Industrial Technology Institut Teknologi Bandung Jl. Ganesha 10 Bandung40132 Indonesia Research Center for Nanoscience and Nanotechnology Institut Teknologi Bandung Jl. Ganesha 10 Bandung40132 Indonesia

Ammonia (NH3) is a promising hydrogen (H2) carrier, owing to its high hydrogen content and ease of storage. However, efficient catalytic decomposition of NH3 to H2 remains challenging. This study investigates the catalytic activity of graphene-supported Ni6, Ni5Pt, and Ni5Rh clusters for NH3 decomposition to N2 and H2 using density functional theory (DFT) calculations. The results show that the addition of Pt and Rh dopants weakens the adsorption of intermediates formed during the NH3 dehydrogenation step and slightly increases the activation energies. Interestingly, however, this drawback becomes a key factor in enhancing the activity of the subsequent N–N association and H–H recombination steps, which are critical for the reaction to cycle. Our electronic structure analysis reveals that the decreased activity in the NH3 dehydrogenation step but increased activity in the N2 and H2 formation steps are due to the ligand effect exerted by Pt and Rh. Specifically, since the metal dopants have higher electronegativities than Ni, the number of electrons at the preferred Ni-edge site decreases and eventually weakens the adsorption. Furthermore, the spatially broad nature of the Pt-5d and Rh-4d orbitals delocalizes the cluster's electron distribution, which weakens the 2N and 2H adsorption and thus eases the N2 and H2 formation. This study provides insights into the role of noble metal dopants in optimizing Ni-based catalysts for NH3 decomposition, paving the way for efficient H2 utility technologies. © 2025 Hydrogen Energy Publications LLC

关键词： Dehydrogenation

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Spin nematic order and superconductivity in J1-J2 Kondo lattice model on square lattice

arXiv

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arXiv 2025年

作者： Uraga, Sho Tada, Yasuhiro Quantum Matter Program Graduate School of Advanced Science and Engineering Hiroshima University Hiroshima Higashihiroshima739-8530 Japan Institute for Solid State Physics University of Tokyo Kashiwa277-8581 Japan

We investigate competition and cooperation of magnetic frustration and the Kondo effect in the J1-J2 Kondo lattice model on the square lattice at zero temperature. In this model, the frustrated interactions J1,J2 between the localized spins stabilize spin nematic orders, while the Kondo coupling favors local spin singlets. Using the slave boson mean field approximation, we find that the spin nematic order remains stable against small Kondo coupling, and the localized spins and the conduction electrons are effectively decoupled. On the other hand, a standard Fermi liquid state is formed for sufficiently strong Kondo interactions. Furthermore, in an intermediate region with moderate Kondo coupling, the spin nematic order and the Kondo effect coexist, and superconducting pairing of the conduction electrons is induced by the spinon pairing. We discuss the ground state phase diagram and nature of the quantum phase transitions between the different superconducting states. Copyright © 2025, The Authors. All rights reserved.

关键词： Fermi liquids

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Stability of quasi-particle creation and multiband geometry in fractional Chern insulators under magnetic fields

arXiv

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arXiv 2025年

作者： Higashino, Nozomi Tada, Yasuhiro Quantum Matter Program Graduate School of Advanced Science and Engineering Hiroshima University Hiroshima Higashihiroshima739-8530 Japan Institute for Solid State Physics University of Tokyo Kashiwa277-8581 Japan

We study creation of quasi-particles in fractional Chern insulators (FCI) under magnetic fields. We consider two representative models, the Kapit-Mueller model and the checkerboard model, which have distinct band properties in terms of the quantum geometry. The former satisfies the so-called ideal condition and well mimics the lowest Landau level, while the latter is not ideal for realization of FCI states. It is found within exact diagonalization that both quasi-holes and quasi-electrons are stably created by the magnetic fields in the Kapit-Mueller model. On the other hand, stability of the quasi-particle creation depends on directions of the magnetic field in the checkerboard model. Although the quasi-electron creation is stable under a magnetic field, the quasi-hole creation and the underlying FCI state are unstable for the opposite field direction, leading to a field-induced non-FCI state. We point out that this difference can be understood based on the multiband quantum geometry in the presence of the magnetic fields. Copyright © 2025, The Authors. All rights reserved.

关键词： Magnetic fields

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Comment on “Reconsidering nonlinear emergent inductance: Time-varying Joule heating and its impact on AC electrical response”

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Physical Review B 2025年第14期111卷 146401-146401页

作者： Tomoyuki Yokouchi Aki Kitaori Daiki Yamaguchi Naoya Kanazawa Max Hirschberger Naoto Nagaosa Yoshinori Tokura RIKEN Center for Emergent Matter Science (CEMS) Wako 351-0198 Japan Department of Applied Physics and Quantum Phase Electronics Center (QPEC) The University of Tokyo Tokyo 113-8656 Japan Institute of Engineering Innovation The University of Tokyo Tokyo 113-0032 Japan Institute of Industrial Science The University of Tokyo Tokyo 153-8505 Japan Fundamental Quantum Science Program TRIP Headquarters RIKEN Wako 351-0198 Japan Tokyo College The University of Tokyo Tokyo 113-8656 Japan

When noncollinear spin textures are driven by current, an emergent electric field arises due to the emergent electromagnetic induction. So far, this phenomenon has been reported in several materials, manifesting the current-nonlinear imaginary part of the complex impedance. Recently, Furuta et al. proposed a time-varying temperature increase due to Joule heating as an alternative explanation for these current-nonlinear complex impedances [Furuta et al., Phys. Rev. B 110, 174402 (2024)]. In this Comment, we demonstrate that the experimentally observed nonlinear complex impedances in helimagnets cannot be explained by the time-varying temperature increase. Instead, these dependencies of the imaginary part of the nonlinear impedance are consistent with the expected behavior in the theory of emergent electromagnetic induction.

关键词： Joule heating

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Anomalous elastic softening in ferroelectric hafnia under pressure

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Physical Review B 2025年第6期111卷 064106-064106页

作者： Alejandro Alvarez Niaz Abdolrahim Sobhit Singh Materials Science Program University of Rochester Rochester New York 14627 USA Department of Mechanical Engineering University of Rochester Rochester New York 14627 USA Laboratory for Laser Energetics University of Rochester Rochester New York 14627 USA Center for Coherence and Quantum Optics University of Rochester Rochester New York 14627 USA

This study employs first-principles density-functional theory (DFT) calculations to explore the elastic and mechanical properties of ferroelectric hafnia (HfO2) in its polar orthorhombic Pca21 phase under varying hydrostatic pressure conditions up to 30 GPa. Utilizing a plane-wave basis set and Perdew-Burke-Ernzerhof generalized-gradient approximation for solids in our DFT calculations, we investigate both pure and yttrium-substituted HfO2. Our findings reveal an anomalous reduction in the C33 component of the elastic tensor with increasing pressure, which becomes significant above 15 GPa and signals a potential pressure-driven structural phase transition at higher pressure. The analysis of atomic displacements under pressure sheds light on the unusual mechanical behavior and phase stability of this material. Additionally, we observe a transition from an indirect band gap to a direct band gap with increasing pressure, which could have significant implications for optical applications. The effects of yttrium substitution on the mechanical and electronic properties are further examined, revealing that yttrium substitution softens the elastic response of this material and reduces the electronic band gap. These results enhance our understanding of elastic and mechanical responses of ferroelectric hafnia and its potential for applications in microelectronics, piezoelectric devices, and nonvolatile ferroelectric random-access memories. Further experimental validation is recommended to confirm our predictions and explore the practical implications of the observed phase transitions and electronic behavior of the ferroelectric hafnia under high-pressure conditions.

关键词： Ferroelectricity

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Development of Flexible Sendust Composite Sheets with Enhanced Magnetic Permeability for Microwave Absorbers and Antennas

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IEEE Transactions on Magnetics 2025年

作者： Whalen, Matthew P. Plouff, David T. Shevchenko, Nicholas B. Mirotznik, Mark Xiao, John Q. University of Delaware Quantum Science and Engineering Program NewarkDE19716 United States University of Delaware Department of Physics and Astronomy NewarkDE19716 United States University of Delaware Center for Composite Materials NewarkDE19716 United States University of Delaware Department of Electrical and Computer Engineering NewarkDE19716 United States

The demand for high-frequency soft magnetic composites with elevated permeability and flexibility is growing for applications in microwave absorbers and magnetodielectric antennas. However, balancing high permeability with mechanical flexibility remains challenging. This study presents flexible Sendust (FeSiAl) composite sheets, fabricated with a hot-pressing technique that aligns flakes within an acrylic rubber and epoxy resin matrix. The alignment significantly enhances relative permeability at high frequencies, achieving single-layer film properties of μr' = 14.8 and μr"= 20.4 at 1 GHz, alongside high saturation magnetization (118 eμg) and high hesitivity (44.7 kΩ m-1), outperforming commonly used materials such as NiZn ferrite. Our method supports customizable thickness without sacrificing permeability, establishing a versatile platform for advanced conformal microwave absorber and antenna applications. © 2025 IEEE.

关键词： Saturation magnetization

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