Advanced Theory and Simulations最新文献

Effect of Anion Hydrophobicity on the Oxidation of Ferrocene‐Terminated Monolayers 阴离子疏水性对二茂铁单分子膜氧化的影响

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-07-29 DOI: 10.1002/adts.202500860

Ludwig J.V. Ahrens‐Iwers, Gregor B. Vonbun‐Feldbauer, Robert H. Meißner

引用次数: 0

Optically Switchable Fluorescence Enhancement at Critical Interparticle Distances 临界粒子间距离的光学可切换荧光增强

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-07-26 DOI: 10.1002/adts.202501134

Arda Gulucu, Emre Ozan Polat

{"title":"Optically Switchable Fluorescence Enhancement at Critical Interparticle Distances","authors":"Arda Gulucu, Emre Ozan Polat","doi":"10.1002/adts.202501134","DOIUrl":"https://doi.org/10.1002/adts.202501134","url":null,"abstract":"Plasmonic nanostructures provide electric field localization to be used as a fluorescence enhancement tool for the closely located fluorophores. However, metallic structures exhibit nonradiative energy transfer at close proximity, which suppresses the boost in the photoluminescence spectrum due to the inhomogeneous medium. Compensation to nonradiative losses is fundamentally restricted, therefore, defining the critical interparticle distances, where the fluorescence enhancement is detectable, holds utmost importance for device applications. In this work, the critical interparticle distances of a metal nanoparticle (MNP) and quantum emitters (QEs) with angstrom resolution by analyzing the interplay between quantum yield and nonradiative decay are numerically identified. By engaging a collimated light application on silver nanoparticle (AgNP) placed at a critical distance, an active fluorescence enhancement switch yielding an observable sevenfold increase in fluorescence intensity is simulated. The provided free space simulation includes the complete response of AgNP with retardation and higher order multi‐polar effects, for which the previous analytical works fall short. While the model bridges the absorption and emission spectra via corresponding Stokes shift values and presents a general approach for the interaction of QEs and MNPs in the Rayleigh regime, it can be extended to the Mie regime for larger QEs and can be modified for a dielectric device environment.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"11 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-07-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144710792","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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A Physics‐Informed Hysteretic Neural Network for Duhem Hysteresis Modeling and Parameters Identification 一个基于物理信息的迟滞神经网络用于Duhem迟滞建模和参数识别

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-07-24 DOI: 10.1002/adts.202500957

Xinliang Zhang, Chenyu Li, Jingtao Liu, Lijie Jia

{"title":"A Physics‐Informed Hysteretic Neural Network for Duhem Hysteresis Modeling and Parameters Identification","authors":"Xinliang Zhang, Chenyu Li, Jingtao Liu, Lijie Jia","doi":"10.1002/adts.202500957","DOIUrl":"https://doi.org/10.1002/adts.202500957","url":null,"abstract":"The Duhem model is widely used for modeling hysteresis in smart materials due to its explicit differential equations and accuracy in capturing Preisach‐like nonlinearities. However, its non‐smooth switching operator presents challenges in parameter identification due to the nonconvex optimization involved. This paper introduces a physics‐informed hybrid neural network, namely hysteretic neural network‐long short‐term memory (HNN‐LSTM), for identifying Duhem model parameters and modeling the hysteresis nonlinearity. First, a LSTM network with an expanded input is constructed to describe the nonlinear hysteresis between input and output. The resulting LSTM sub‐model achieves universal approximation of the Duhem hysteresis and accurate estimation of the internal state. Second, a physics‐informed sub‐model, HNN, is then introduced to impose physical constraints on LSTM training by embedding Duhem model parameters into network weights. Then, by minimizing a composite loss combining numerical and physical errors, the model achieves both numerical accuracy and physical consistency. Thus, parameter identification is thereby accomplished by solving the inverse problem of the HNN‐LSTM while ensuring consistency with the original differential model. Finally, simulation and experimental results confirm the effectiveness of the proposed method. This approach offers a promising solution for modeling non‐smooth systems and estimating their parameters accurately.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"704 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144701752","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Graphene‐Enhanced Photonic Crystal Biosensor for Acetone Detection in Wastewater: A Novel Environmental Monitoring Approach 用于废水丙酮检测的石墨烯增强光子晶体生物传感器：一种新的环境监测方法

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-07-22 DOI: 10.1002/adts.202500942

Abdelkarim El Mouncharih, Abdelaziz Tchenka, Rabi Takassa, Fatima Elfatouaki, Imad Salym, Omar Farkad, Sanae Hassine, El Alami Ibnouelghazi, Driss Abouelaoualim

{"title":"Graphene‐Enhanced Photonic Crystal Biosensor for Acetone Detection in Wastewater: A Novel Environmental Monitoring Approach","authors":"Abdelkarim El Mouncharih, Abdelaziz Tchenka, Rabi Takassa, Fatima Elfatouaki, Imad Salym, Omar Farkad, Sanae Hassine, El Alami Ibnouelghazi, Driss Abouelaoualim","doi":"10.1002/adts.202500942","DOIUrl":"https://doi.org/10.1002/adts.202500942","url":null,"abstract":"Wastewater with high organic content poses serious risks to human health, necessitating precise detection of compounds like acetone. This work presents the design and analysis of a high‐performance biosensor based on a defective 1D ternary photonic crystal (TPC) for detecting acetone concentrations via refractive index (RI) changes. The TPC consists of alternating layers of Si, Nb₂O₅, and SiO₂, with a central defect layer infiltrated by water‐acetone mixtures. The transfer matrix method (TMM) is employed to investigate the transmission spectra. Detection relies on the strong correlation between the defect mode and the RI variations of the infiltrated medium. Key structural parameters—number of periods, defect layer thickness, and incident angle—are optimized to enhance sensitivity (S). Furthermore, the influence of graphene insertion on the sensor's performance is explored. At an incident angle of 55°, with three periods and a defect thickness of 2770 nm, the sensor achieves a maximum S of 3658.25 nm RIU−1. The proposed biosensor exhibits excellent precision in detecting organic contaminants in wastewater, making it a promising candidate for environmental monitoring and water quality assessment.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"115 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144684795","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Magnetic Semiconductor Nature and In‐Plane Magnetic Anisotropy in WX2 (X = S and Se) Monolayers induced by Doping with FePn Small Clusters (n = 1, 2, and 3) FePn小簇（n = 1、2和3）掺杂诱导WX2 （X = S和Se）单层的磁性半导体性质和面内磁性各向异性

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-07-22 DOI: 10.1002/adts.202500977

Nguyen Thi Chuc, Nguyen Thi Han, Nguyen Thi Quynh Hoa, Chu Van Tuan, R. Ponce‐Pérez, J. Guerrero‐Sanchez, D. M. Hoat

{"title":"Magnetic Semiconductor Nature and In‐Plane Magnetic Anisotropy in WX2 (X = S and Se) Monolayers induced by Doping with FePn Small Clusters (n = 1, 2, and 3)","authors":"Nguyen Thi Chuc, Nguyen Thi Han, Nguyen Thi Quynh Hoa, Chu Van Tuan, R. Ponce‐Pérez, J. Guerrero‐Sanchez, D. M. Hoat","doi":"10.1002/adts.202500977","DOIUrl":"https://doi.org/10.1002/adts.202500977","url":null,"abstract":"Recently, doping with small clusters has been proposed as an efficient method to functionalize 2D materials. Herein, the electronic and magnetic properties of (X = S and Se) monolayers doped with (n = 1, 2, and 3) small clusters are investigated in order to introduce a new approach for the magnetism engineering in 2D transition metal dichalcogenides (2D TMDs). monolayers are nonmagnetic direct‐gap semiconductors. Doping with single Fe atom induces the half‐metallicity with overall magnetic moment of 2.00 and 0.08 in and monolayer, respectively. Herein, Fe impurity and its neighboring S/Se and W atoms produce mainly the magnetic moment. Meanwhile, these 2D materials are metallized by doping with single P atom. In these cases, magnetic moments of 0.71 and 0.60 , respectively, are originated primarily from P atom. The substitution of clusters leads to the emergence of magnetic semiconductor nature in monolayer formed by the semiconductor character in both majority and minority channels. Total magnetic moments of 0.99, 0.00, and 1.00 are obtained by doping with FeP, , and clusters, respectively. These values depend on the magnetic coupling between Fe atom and its neighboring S/Se and W atoms, whereas the contribution from P atom to the system magnetism is negligible. Further, the calculated magnetic anisotropy energy (MAE) indicates in‐plane magnetic anisotropy of the ‐doped and monlayers, where the strength of anisotropy depends on the host monolayer and number of P atoms. The results may introduce new 2D materials for spintronic applications made from monolayers.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"662 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144677704","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Nearly Flat Edges and Corner‐Contrasted Spin Polarization in Pentagon‐Structured Altermagnetic 2D MnC2 近平边和角-对比自旋极化在五角形结构的电磁二维MnC2

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-07-22 DOI: 10.1002/adts.202500934

Yang Li

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Leveraging Transfer Learning to Overcome Data Limitations in Czochralski Crystal Growth 利用迁移学习克服查克拉尔斯基晶体生长中的数据限制

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-07-21 DOI: 10.1002/adts.202500677

Milena Petkovic, Natasha Dropka, Xia Tang, Janina Zittel

{"title":"Leveraging Transfer Learning to Overcome Data Limitations in Czochralski Crystal Growth","authors":"Milena Petkovic, Natasha Dropka, Xia Tang, Janina Zittel","doi":"10.1002/adts.202500677","DOIUrl":"https://doi.org/10.1002/adts.202500677","url":null,"abstract":"The Czochralski (Cz) method is a widely used process for growing high‐quality single crystals, critical for applications in semiconductors, optics, and advanced materials. Achieving optimal growth conditions requires precise control of process and furnace design parameters. Still, data scarcity – especially for new materials – limits the application of machine learning (ML) in predictive modeling and optimization. This study proposes a transfer learning approach to overcome this limitation by adapting ML models trained on a higher data volume of one source material (Si) to a lower data volume of another target material (Ge and GaAs). The materials are deliberately selected to assess the robustness of the transfer learning approach in handling varying data similarity, with Cz‐Ge being similar to Cz‐Si, and GaAs grown via the liquid encapsulated Czochralski method (LEC), which differs from Cz‐Si. Various transfer learning strategies are explored, including Warm Start, Merged Training, and Hyperparameters Transfer, and evaluate multiple ML architectures across two different materials. The results demonstrate that transfer learning significantly enhances predictive accuracy with minimal data, providing a practical framework for optimizing Cz growth parameters across diverse materials.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"12 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-07-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144669735","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Study of Optical and Thermoplasmonic Properties of Silica‐Core/Gold‐Shell Nanoparticles Integrated within Cell Organelles: A Finite Element Method 集成在细胞器内的二氧化硅核/金壳纳米粒子的光学和热等离子体特性研究：一种有限元方法

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-07-16 DOI: 10.1002/adts.202500727

Khalid Abich, Rachid Masrour, Abdelilah Akouibaa, Mabrouk Benhamou

{"title":"Study of Optical and Thermoplasmonic Properties of Silica‐Core/Gold‐Shell Nanoparticles Integrated within Cell Organelles: A Finite Element Method","authors":"Khalid Abich, Rachid Masrour, Abdelilah Akouibaa, Mabrouk Benhamou","doi":"10.1002/adts.202500727","DOIUrl":"https://doi.org/10.1002/adts.202500727","url":null,"abstract":"Photothermal therapy (PTT) using gold nanoparticles (GNPs) represent a promising innovation in biomedical treatment. Due to their unique optical properties, particularly surface plasmon resonance (SPR), gold nanoparticles can be activated by light to selectively destroy harmful cells, such as cancer cells, through heat generation. To enhance thermoplasmonic performance, gold nanoparticles can be combined with dielectric materials like silica (SiO₂) to form core/shell nanoparticles (). These structures show superior light‐to‐heat conversion compared to pure Au nanospheres, offering less invasive and more efficient cancer therapies. In this study, using the Finite Element Method (FEM), the optical and thermoplasmonic behavior of nanoparticles embedded in various subcellular locations—lysosome, membrane, mitochondria, nucleus, cytoplasm, and extracellular medium is investigated. It is analyzed how structural parameters like core radius and shell thickness affect surface plasmon resonance‐induced absorption and resulting heat generation. To evaluate their photothermal efficiency, the absorption efficiency, electric field enhancement, and local temperature rise are computed. These findings show that the optical and thermal responses of nanoparticles are strongly influenced by both nanoparticle structure and cellular localization. Notably, by tuning nanoparticles geometry and choosing appropriate target organelles, one can optimize laser parameters and thermal output, enabling highly effective and customizable photothermal therapy strategies for cancer treatment.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"8 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144639717","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Simulation and Analysis of GaAs‐Au Layer‐HfO2 Dual‐Band Photodetector with High Performance in Visible Spectral Region 可见光区高性能GaAs - Au层- HfO2双波段光电探测器的仿真与分析

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-07-16 DOI: 10.1002/adts.202500319

Abha Maurya, Dhandapani Vaithiyanathan, Anuj K. Sharma

{"title":"Simulation and Analysis of GaAs‐Au Layer‐HfO2 Dual‐Band Photodetector with High Performance in Visible Spectral Region","authors":"Abha Maurya, Dhandapani Vaithiyanathan, Anuj K. Sharma","doi":"10.1002/adts.202500319","DOIUrl":"https://doi.org/10.1002/adts.202500319","url":null,"abstract":"This study presents a dual‐band GaAs‐Au layer‐HfO2 heterojunction‐based photodetector (PD) designed for visible spectral range. The optical response of the proposed PD design, operating under zero‐bias conditions, is comprehensively investigated using finite difference time domain (FDTD) simulations in the whole visible region (360–700 nm). The results indicate that a 10 nm Au layer in combination with a 20 nm HfO₂ layer leads to superior optical performance. Under zero‐bias conditions, the proposed design GaAs (1000 nm)‐Au layer (10 nm)‐HfO₂ (20 nm) exhibits high absorbance (A) = 0.952 a.u., quantum efficiency (η) = 0.585, and responsivity (ρ) = 299 mA W−1 at wavelength (λ) = 636.17 nm in the red band. The same design provides A = 0.808 a.u., η = 0.446, and ρ = 182 mA W−1 at λ = 506.78 nm in the green band. Further, an electrical simulation of the PD design, i.e., GaAs (1000 nm)‐Au layer (10 nm)‐HfO₂ (20 nm)–ZnO (10 nm) exhibits an ultra‐low dark current (Idark) of 1.64 × 10−12 A, and the corresponding detectivity (D*) of 0.15 × 109 Jones in green band, and 0.26 × 109 Jones in red band under zero‐bias condition. These results further establish that that the proposed PD design is capable of providing superior performance compared to several recently‐reported visible region PDs. The proposed PD design with dual‐band performance provides a crucial versatility as the same design can efficiently operate across two separate spectral ranges. This capability is especially beneficial for diverse optical sensing applications that demand high sensitivity across multiple wavelength ranges.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"45 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144639716","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Molecular Dynamics Modelling of Changes for Packing Structures and Atomic Pressure as Well as Thermodynamics Behaviors of Ag Clusters on Heating and Cooling Ag团簇在加热和冷却过程中填充结构和原子压力变化及热力学行为的分子动力学模拟

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-07-15 DOI: 10.1002/adts.202500084

Haiyong Shen, Jinhan Liu, Lin Zhang

{"title":"Molecular Dynamics Modelling of Changes for Packing Structures and Atomic Pressure as Well as Thermodynamics Behaviors of Ag Clusters on Heating and Cooling","authors":"Haiyong Shen, Jinhan Liu, Lin Zhang","doi":"10.1002/adts.202500084","DOIUrl":"https://doi.org/10.1002/adts.202500084","url":null,"abstract":"Molecular dynamics simulations are performed to explore the changes in structures and atomic pressure as well as thermodynamic behaviors in Agn (n = 147–923) clusters during heating and cooling processes. The simulation results demonstrate substantial variations in atomic packing configurations, shape factors, pressure distributions, free energy, and entropy values across differently sized Ag clusters. The results also indicate that during the heating process, larger Ag clusters exhibit a premelting phenomenon on their surface. With increasing temperature, the number of atoms under negative pressure in the Ag clusters gradually increases, inducing transformations in atomic packing structures and overall shape. During the cooling process, the number of atoms under positive pressure gradually decreases. When the temperature decreases to room temperature, the Ag147 cluster shows an icosahedral structure, while other Ag clusters exhibit a face‐centered cubic structure. And the number of atoms in Ag clusters significantly influences their thermodynamic behaviors.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"7 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144629545","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0