Advanced Theory and Simulations最新文献_第2页

First-Principles Insights Into Charge Storage Behavior of Nitrogen-Sulphur Co-Doped Graphene 氮硫掺杂石墨烯电荷存储行为的第一性原理研究

IF 3.2 4区工程技术

Advanced Theory and Simulations Pub Date : 2026-10-07 DOI: 10.1002/adts.70574

Rahul Kumar Jha, Anurag Srivastava, Nanda Gopal Sahoo, Suman Mahendia, Sravendra Rana

{"title":"First-Principles Insights Into Charge Storage Behavior of Nitrogen-Sulphur Co-Doped Graphene","authors":"Rahul Kumar Jha, Anurag Srivastava, Nanda Gopal Sahoo, Suman Mahendia, Sravendra Rana","doi":"10.1002/adts.70574","DOIUrl":"10.1002/adts.70574","url":null,"abstract":"<div>\u0000 \u0000 <p>The structural, electronic, and charge storage properties of N, S, and N─S co-doped graphene are systematically investigated using first-principles density functional theory (DFT). Electronic structure analysis, including density of states (DOS) and band structure, reveals significant Fermi level modulation and enhanced charge delocalization induced by defect states. Notably, doping drives the system toward metallic behavior, characterized by bands crossing the Fermi level, with the strongest effect observed for S1 and S2 configurations. Among the co-doped configurations, the S1 site exhibits the quantum capacitance (∼109 µF cm<sup>−</sup><sup>2</sup>), followed by S2 (∼95 µF cm<sup>−</sup><sup>2</sup>) and the ortho configuration (∼82.5 µF cm<sup>−</sup><sup>2</sup>), indicating site-dependent electrochemical performance. Formation energy calculations show that N doping (0.167 eV/atom) is energetically more favorable than S doping (0.268 eV/atom), while N─S co-doped systems show moderately higher formation energies, suggesting slightly reduced but still feasible stability. Further, pyridinic N─S co-doped graphene exhibited configuration-dependent electronic and charge-storage properties, where the 1N1S_Pyridinic_GR configuration showed the highest quantum capacitance of ∼120 µF cm<sup>−</sup><sup>2</sup> at ∼−0.1 V, while 1N_Pyridinic_1S_GR and 1V1S_N_GR reached ∼102 and ∼48 µF cm<sup>−</sup><sup>2</sup>, respectively, highlighting its potential for high-performance supercapacitor electrodes.</p>\u0000 </div>","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 10","pages":""},"PeriodicalIF":3.2,"publicationDate":"2026-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149089940","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

SputterOne: A Physics-Informed Interactive Magnetron Sputtering Simulator Enabling a Process Digital Twin SputterOne：一个物理信息交互式磁控溅射模拟器，实现过程数字孪生

IF 3.2 4区工程技术

Advanced Theory and Simulations Pub Date : 2026-10-01 DOI: 10.1002/adts.70565

Balaji Gururajan

{"title":"SputterOne: A Physics-Informed Interactive Magnetron Sputtering Simulator Enabling a Process Digital Twin","authors":"Balaji Gururajan","doi":"10.1002/adts.70565","DOIUrl":"10.1002/adts.70565","url":null,"abstract":"<div>\u0000 \u0000 <p>Magnetron sputtering is one of the most widely used physical vapor deposition techniques, yet systematic process optimization remains challenging it typically demands extensive physical experimentation or computationally intensive particle-in-cell, fluid, or Monte Carlo simulations. SputterOne is a browser-based physics-informed interactive simulation platform for real-time exploration of magnetron sputtering process conditions without installation or specialist software. The platform integrates the Yamamura–Bohdansky sputtering yield formulation, kinetic-theory mean free path transport, Berg-framework reactive sputtering hysteresis, co-sputtering composition estimation, and Bauer-scheme growth mode classification. Vacuum processing conditions and an integrated process advisory module are incorporated through simplified formulations. Sputtering yield predictions agree with Yamamura–Tawara reference values within experimental scatter across nine targets, and pressure-dependent transport reproduces deposition-rate attenuation consistent with established thin-film models. Reactive sputtering hysteresis is reproduced qualitatively for Ar/<span></span><math>\u0000 <semantics>\u0000 <msub>\u0000 <mi>O</mi>\u0000 <mn>2</mn>\u0000 </msub>\u0000 <annotation>${rm O}_2$</annotation>\u0000 </semantics></math> conditions. Experimental validation against Cu thin films on Si(100) confirms qualitative pressure-dependent transport trend reproduction; the parametric discharge model does not couple plasma density to working pressure and does not reproduce the experimentally observed rate increase with pressure, a limitation acknowledged in the Supplementary Material. All modules run at interactive frame rates in a standard web browser, making SputterOne a practical tool for process pre-screening, parameter exploration, and thin-film deposition research.</p>\u0000 </div>","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 10","pages":""},"PeriodicalIF":3.2,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149086072","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 Weyl Semi-Metallicity and Berry Curvature-Driven Transport Signatures in CoYCrAl Quaternary Heusler Compound 共环铝四元Heusler化合物的磁性Weyl半金属丰度和Berry曲率驱动的输运特征

IF 3.2 4区工程技术

Advanced Theory and Simulations Pub Date : 2026-09-30 DOI: 10.1002/adts.70567

Kulwinder Kumar, Rajesh Kumar, Ramesh Kumar, Ashok Kumar, Mukhtiyar Singh, Manish K. Kashyap

{"title":"Magnetic Weyl Semi-Metallicity and Berry Curvature-Driven Transport Signatures in CoYCrAl Quaternary Heusler Compound","authors":"Kulwinder Kumar, Rajesh Kumar, Ramesh Kumar, Ashok Kumar, Mukhtiyar Singh, Manish K. Kashyap","doi":"10.1002/adts.70567","DOIUrl":"10.1002/adts.70567","url":null,"abstract":"<div>\u0000 \u0000 <p>The anomalous electronic transport arising from the interplay between magnetism and band topology leads to remarkable phenomena such as the anomalous Hall and Nernst effects. In this study, we have computationally investigated the electronic, magnetic, topological, and anomalous transport properties of the CoYCrAl quaternary Heusler compound. The Spin-polarized calculation confirmed the half-metallic nature of this compound. A tight-binding approach based on Wannier functions, including spin-orbit coupling, is used to investigate the topological features, revealing multiple Weyl nodes with opposite chiralities. The presence of the symmetry-protected Fermi arc and topological surface states confirmed the material's Weyl semi-metallic nature. Further, we evaluate the Berry curvature corresponding to the electronic bandstructure along [001] crystallographic direction, under the effect of spin-orbit coupling. The Berry curvature-driven anomalous Hall conductivity is found to be 548.49 Scm<sup>−1</sup>, which corresponds to a linear band crossing. Furthermore, a strong anomalous Nernst signal with a magnitude of −3.44 Am<sup>−1</sup>K<sup>−1</sup> is observed at room temperature. These anomalous transport outcomes with topological characteristics highlight the potential of the CoYCrAl compound for spintronic and thermoelectric applications.</p>\u0000 </div>","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 10","pages":""},"PeriodicalIF":3.2,"publicationDate":"2026-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149086074","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

Graph Neural Network-Guided and Interpretable Discovery of Supercapacitor Electrode Materials 超级电容器电极材料的图神经网络引导和可解释的发现

IF 3.2 4区工程技术

Advanced Theory and Simulations Pub Date : 2026-09-30 DOI: 10.1002/adts.70571

Jeffin Kurian Mathews, Aaditya Sharma, Baskaran Kannan, Michael William Fowler, Shankar Raman Dhanushkodi

{"title":"Graph Neural Network-Guided and Interpretable Discovery of Supercapacitor Electrode Materials","authors":"Jeffin Kurian Mathews, Aaditya Sharma, Baskaran Kannan, Michael William Fowler, Shankar Raman Dhanushkodi","doi":"10.1002/adts.70571","DOIUrl":"10.1002/adts.70571","url":null,"abstract":"<p>Discovering electrode materials that combine high capacitance, stability, conductivity, and practical synthesis remains a significant challenge for advancing supercapacitors beyond the energy-density limits of traditional carbon-based systems. Here, we introduce an AI-driven framework integrating graph neural network-based virtual screening with interpretable capacitance modeling to identify promising inorganic electrode candidates. Utilizing MEGNet and an attention-augmented MAGNET architecture, we screened over 22 000 crystal structures derived from density functional theory, employing formation energy and energy above the convex hull as descriptors of thermodynamic stability and synthesizability. Electronic conductivity was assessed using a conservative bandgap filter based on database data, avoiding the low-accuracy GNN band-gap predictor. Candidate ranking was refined via Pareto scoring, Monte Carlo Dropout uncertainty analysis, and capacitance classifiers trained for MXenes, metal oxides, and carbon-based electrodes. The approach yielded strong cross-project validation: 45 of top 50 GNN-selected candidates were confirmed as high-capacitance materials, aligning with independent models at 90%. Notably, the framework recaptured known high-performance MXenes and identified CeMoO<sub>4</sub>F as a novel pseudocapacitive candidate with favorable stability and potential multi-redox charge storage. This integrated, reproducible workflow demonstrates the power of AI for accelerated supercapacitor materials discovery, linking high-throughput screening with uncertainty quantification and interpretability.</p>","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 10","pages":""},"PeriodicalIF":3.2,"publicationDate":"2026-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/adts.70571","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149086073","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Design and Simulation of Multilayer SPR Biosensor Based on BK7/Ag/BN/BlueP/WSe2/BP for Label-Free Detection of A549 Lung Cancer Cells 基于BK7/Ag/BN/BlueP/WSe 2 /BP多层SPR生物传感器的设计与仿真，用于A549肺癌细胞的无标记检测

IF 3.2 4区工程技术

Advanced Theory and Simulations Pub Date : 2026-09-29 DOI: 10.1002/adts.70569

Gundala Vasanthi, Balaji Ramachandran, Yesudasu Vasimalla, Santosh Kumar

{"title":"Design and Simulation of Multilayer SPR Biosensor Based on BK7/Ag/BN/BlueP/WSe2/BP for Label-Free Detection of A549 Lung Cancer Cells","authors":"Gundala Vasanthi, Balaji Ramachandran, Yesudasu Vasimalla, Santosh Kumar","doi":"10.1002/adts.70569","DOIUrl":"10.1002/adts.70569","url":null,"abstract":"<div>\u0000 \u0000 <p>A label-free surface plasmon resonance (SPR) biosensor was explored for the detection of A549 lung cancer cells. The proposed sensing platform uses a multi-layer platform consisting of a BK7 prism, Ag, BN, BlueP/WSe<sub>2</sub> heterostructure, and BP layers. To excite the surface plasmons, a silver coating was applied to the BK7 prism using the Kretschmann arrangement. These BN, BlueP/WSe<sub>2</sub>, and BP layers increase the confinement of the electromagnetic field and light–matter interaction and reduce the dissipation of plasmonic energy. The transfer matrix method (TMM), which uses angular interrogation at an operating wavelength of 633 nm, was used for the numerical analysis. The optimized multilayer architecture exhibited excellent sensing capability, with a sensitivity of 366.589°/RIU, quality factor of 100.054 RIU<sup>−</sup><sup>1</sup>, detection accuracy of 1.8010 deg<sup>−</sup><sup>1</sup>, and full width at half maximum (FWHM) of 3.6639°. The results show the efficiency of the proposed design for A549 lung cancer detection.</p>\u0000 </div>","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 10","pages":""},"PeriodicalIF":3.2,"publicationDate":"2026-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149086246","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

Resonator-Engineered Micro-Cavity–Driven Coupling for Electromagnetic Field Redistribution in PM6:Y6 Non-Fullerene Organic Solar Cells 微腔驱动耦合PM6:Y6非富勒烯有机太阳能电池的电磁场重分布

IF 3.2 4区工程技术

Advanced Theory and Simulations Pub Date : 2026-09-29 DOI: 10.1002/adts.70568

Erman Cokduygulular, Caglar Cetinkaya

{"title":"Resonator-Engineered Micro-Cavity–Driven Coupling for Electromagnetic Field Redistribution in PM6:Y6 Non-Fullerene Organic Solar Cells","authors":"Erman Cokduygulular, Caglar Cetinkaya","doi":"10.1002/adts.70568","DOIUrl":"10.1002/adts.70568","url":null,"abstract":"<div>\u0000 \u0000 <p>Efficient photon harvesting in ultra-thin organic solar cells remains challenging due to limited optical absorption and incomplete light confinement within the active layer. In this work, a resonator-engineered microcavity architecture is introduced to enhance light–matter interaction in non-fullerene organic solar cells based on a PM6:Y6 bulk-heterojunction absorber. The proposed design integrates an asymmetric dielectric–metal–dielectric (ZnO/Ag/WO<sub>3</sub>) transparent electrode that simultaneously acts as a semi-reflective mirror, forming a Fabry–Pérot-type optical resonator with the metallic back contact. Optical and photovoltaic characteristics of the cavity-free and microcavity-integrated devices were systematically investigated using the transfer matrix method (TMM) for optical simulations and SCAPS-based electrical modeling. The microcavity structure reshapes the internal electromagnetic field distribution, enabling resonance-assisted optical confinement and the formation of standing waves within the active layer. This resonance-driven field localization strengthens photon–matter interactions and enhances photogeneration without increasing the absorber's geometric thickness. The results demonstrate that microcavity integration provides an effective photonic strategy to improve photon harvesting and device performance in ultra-thin organic solar cells. Such resonant photonic engineering offers a promising pathway toward high-efficiency, thin-film, and potentially semi-transparent organic photovoltaic technologies.</p>\u0000 </div>","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 10","pages":""},"PeriodicalIF":3.2,"publicationDate":"2026-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149086075","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

Stabilization of Steady-States in a Three Dimensional Network of Ferromagnetic Nanowires 三维铁磁纳米线网络中稳态的稳定

IF 3.2 4区工程技术

Advanced Theory and Simulations Pub Date : 2026-09-29 DOI: 10.1002/adts.70566

Sarabindu Dolui, Sharad Dwivedi

引用次数: 0

Issue Information (Adv. Theory Simul. 10/2026) 发布信息（Adv. Theory Simul. 10/2026）

IF 3.2 4区工程技术

Advanced Theory and Simulations Pub Date : 2026-09-28 DOI: 10.1002/adts.70570

引用次数: 0

Creep Simulation of Laser Powder Bed Fused Inconel 718: Performance Evaluation of Material Constitutive Models 激光粉末床熔融Inconel 718蠕变模拟：材料本构模型的性能评价

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2026-09-28 DOI: 10.1002/adts.70560

Y. Mohammadi, A. Taherizadeh, A. Kermanpur, A. Rezaeian, M. E. Mansouri

{"title":"Creep Simulation of Laser Powder Bed Fused Inconel 718: Performance Evaluation of Material Constitutive Models","authors":"Y. Mohammadi, A. Taherizadeh, A. Kermanpur, A. Rezaeian, M. E. Mansouri","doi":"10.1002/adts.70560","DOIUrl":"https://doi.org/10.1002/adts.70560","url":null,"abstract":"Creep deformation limits the high‐temperature use of Inconel 718 components fabricated by laser powder bed fusion (LPBF), affecting safety and maintenance risks. The LPBF process introduces microstructural heterogeneities and anisotropy, making accurate creep prediction challenging. Experimental creep testing can be costly and time‐intensive, highlighting the need for accurate numerical simulations based on effective models. Selecting an appropriate model is crucial, as prior studies have shown the effectiveness of various models in predicting creep behavior. This study aims to evaluate the power law, hyperbolic‐sine, and six‐theta models under different uniaxial stresses (550, 650, 750, and 850 MPa) and temperatures (650°C and 700°C) for LPBF‐fabricated Inconel 718 components using finite element analysis. The results revealed that the power law and hyperbolic sine models showed limited capability in representing the anisotropic and heterogeneous creep response. ANOVA across creep stages confirmed that the six‐theta model reduces prediction error by 20%–30% compared to alternatives, and it demonstrated superior performance in predicting primary creep and subsequent creep rate under all conditions. The six‐theta model outperforming power law and hyperbolic‐sine models. The power law model did not account for the tertiary stage and rupture time, while the hyperbolic‐sine model failed to capture the primary stage.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"73 1 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2026-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149086101","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

Feature Drift-Aware Boosted Ensemble (FDABE): A Dynamic Feature Weighting Framework for Concept Drift Adaptation in E-Commerce Data Streams 特征漂移感知增强集成（FDABE）：电子商务数据流中概念漂移适应的动态特征加权框架

IF 3.2 4区工程技术

Advanced Theory and Simulations Pub Date : 2026-09-28 DOI: 10.1002/adts.70564

Abhay A. Dande, Mahendra A. Pund, Amruta Deshmukh

{"title":"Feature Drift-Aware Boosted Ensemble (FDABE): A Dynamic Feature Weighting Framework for Concept Drift Adaptation in E-Commerce Data Streams","authors":"Abhay A. Dande, Mahendra A. Pund, Amruta Deshmukh","doi":"10.1002/adts.70564","DOIUrl":"https://doi.org/10.1002/adts.70564","url":null,"abstract":"<div>\u0000 \u0000 <p>Concept drift is a central challenge in e-commerce stream analytics because customer preferences and interaction patterns evolve over time. This paper proposes the Feature Drift-Aware Boosted Ensemble (FDABE), which adapts at the feature level before updating the boosted learner. Its Feature Drift Severity Index (FDSI) combines Jensen-Shannon distributional change, exponentially decayed drift memory, and temporal variation in feature relevance to drive dynamic feature influence and drift-regularized boosting. On three public e-commerce benchmarks, FDABE achieved 96.2% accuracy, 95.4% F1-score, and 97.0% ROC-AUC, with a 72-sample detection delay and 148-sample recovery time. A five-seed confirmatory rerun across abrupt, gradual, incremental, recurring, subtle-sparse, and noise-obscured drift evaluated Precision, Recall, F1-score, Balanced Accuracy, and PR-AUC. FDABE significantly outperformed Static XGBoost, Incremental Weighted Ensemble, and Dynamic Ensemble Selection, while gains over Online Feature Screening were smaller. Differences versus Adaptive XGBoost, Evolving Gradient Boost, and JSD-only Dynamic Feature Weighting were not significant after Holm correction. These results support FDABE as a competitive feature-aware adaptation mechanism without claiming universal superiority.</p>\u0000 </div>","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 10","pages":""},"PeriodicalIF":3.2,"publicationDate":"2026-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149068394","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