Advanced Theory and Simulations最新文献

{"title":"Adaptive Weighting Ensemble Approach for High‐Fidelity PM 10 Forecasting via Evolutionary TCN and Bidirectional GRU","authors":"Huseyin Cagan Kilinc, Huseyin Yildirim Dalkilic, Adem Yurtsever, Sinan Ates, Sefa Nur Yeşilyurt","doi":"10.1002/adts.70516","DOIUrl":"https://doi.org/10.1002/adts.70516","url":null,"abstract":"Rapid socioeconomic development has intensified air pollution, making accurate air quality forecasting essential for effective pollution management and public health protection. However, short‐term PM <jats:sub>10</jats:sub> prediction remains challenging because of complex temporal dependencies, nonlinear pollutant–meteorological interactions, and rapidly changing pollution episodes. To address these challenges, this study proposes the AWE‐Bi‐GRU‐EA‐TCN‐LR hybrid framework, where Bi‐GRU captures bidirectional temporal dependencies, EA‐TCN extracts multi‐scale temporal patterns through enhanced attention, and Linear Regression (LR) statistically calibrates residual relationships. The framework is evaluated using hourly air quality and meteorological observations from an industrialized urban area. As a consequence of the estimate, the RMSE value of 17.740 obtained with the comparison model, the persistence model, was decreased to 12.228 in the proposed model, while the R <jats:sup>2</jats:sup> values were obtained as 0.786 and 0.899 in the same models, respectively. A number of different models were used in this research for the purpose of predicting PM <jats:sub>10</jats:sub> , and the Enhanced Temporal Convolutional Network (EA‐TCN) model was found to have a root mean square error (RMSE) value of 12.804. Consequently, this proposed synergistic model has the capability to generate accurate results while maintaining robustness in air quality forecasting using complex datasets in regions with different environmental characteristics and meteorological variables.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"41 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2026-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148717572","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}

{"title":"Bifurcation in Polymorphic Virus Dynamics: An Adaptive ODE Approach With Lyapunov Stability Analysis","authors":"Montacer Billah Zemmal, M. Manivel, Khelifa Bouaziz","doi":"10.1002/adts.70494","DOIUrl":"https://doi.org/10.1002/adts.70494","url":null,"abstract":"Polymorphic malware poses a persistent cybersecurity challenge due to its ability to dynamically alter its code structure while preserving malicious functionality, thereby evading signature‐based defenses. We develop an adaptive multi‐variant ordinary differential equation (ODE) framework that captures the co‐evolutionary dynamics between polymorphic malware and responsive defense mechanisms, integrating mutation‐driven variant switching with a feedback‐driven antivirus response. <jats:styled-content>Using the next‐generation matrix approach, we derive the basic reproduction number and show that crossing induces a transcritical bifurcation separating eradication and persistence regimes. Global asymptotic stability of the disease‐free equilibrium is proved via the Castillo–Chavez–Feng–Huang framework. Endemic equilibria are analyzed through analytical arguments and reproducible numerical simulations, demonstrating that adaptive mutation pressure can sustain persistence even under strong defensive responses. The framework provides actionable theoretical insights for designing system‐level cybersecurity strategies.</jats:styled-content>","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"15 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2026-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148717571","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}

{"title":"DFT Study on CuFe‐BTC as an Optical Gas Sensor for Detecting Harmful Small Molecules","authors":"Yun‐Fei Ji, Yuan Yao, Zi‐Hao Ma, Bing‐Xia Liu, Xu Huang, Bei‐Bei Xiao","doi":"10.1002/adts.70485","DOIUrl":"https://doi.org/10.1002/adts.70485","url":null,"abstract":"Long‐term exposure to toxic gases causes severe health damage, making timely detection imperative. In this work, the sensing performance of CuFe‐BTC for CO, SO <jats:sub>2</jats:sub> , NO, NO <jats:sub>2,</jats:sub> and N <jats:sub>2</jats:sub> O is investigated using density functional theory calculations. The results indicate that gases preferentially adsorb at Fe sites, enabling CuFe‐BTC to effectively detect different gases through changes in the absorption spectrum. There are two absorption peaks found at 434 and 480 nm for CO adsorption, with recovery times of 2.52 × 10 <jats:sup>2</jats:sup> , 7.49 × 10 <jats:sup>−1,</jats:sup> and 1.26 × 10 <jats:sup>−2</jats:sup> s under the temperatures of 470, 570, and 670 K, respectively. Furthermore, no absorption peaks are observed for SO <jats:sub>2</jats:sub> and NO adsorption. The recovery time of SO <jats:sub>2</jats:sub> adsorption is 2.65 × 10 <jats:sup>−3</jats:sup> s at 298 K, while that of NO adsorption is 2.30 × 10 <jats:sup>2</jats:sup> s and 1.65 s at 570 and 670 K, respectively. Additionally, an absorption peak at 581 nm is observed for NO <jats:sub>2</jats:sub> adsorption, with favorable recovery times of 9.98 s, 5.23 × 10 <jats:sup>−2</jats:sup> s, and 1.31 × 10 <jats:sup>−3</jats:sup> s at 470, 570, and 670 K, respectively. However, due to weak adsorption energy and short recovery time, CuFe‐BTC cannot detect the presence of N <jats:sub>2</jats:sub> O. Overall, this study demonstrates that CuFe‐BTC shows potential for effective detection of CO, SO <jats:sub>2</jats:sub> , NO, and NO <jats:sub>2</jats:sub> at appropriate temperatures.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"45 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2026-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148717573","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}

{"title":"The Impact of Al and P Vacancy‐Complexes in Monolayer 2D SiC for Application in Electronic Devices: A Density Functional Theory Study","authors":"Miftahu Bello Maisudan, Emmanuel Igumbor, Refilwe Edwin Mapasha, Abdulrafiu Tunde Raji","doi":"10.1002/adts.70508","DOIUrl":"https://doi.org/10.1002/adts.70508","url":null,"abstract":"In this study, hybrid density functional theory was employed to investigate Al‐ and P‐related vacancy complexes in a two‐dimensional (2D) SiC monolayer. The structural, electronic, and magnetic properties of , , , , , , , and were examined. The formation energies of these defects were evaluated for first‐nearest‐neighbor ( <jats:italic>f</jats:italic> ), second‐nearest‐neighbor ( <jats:italic>f</jats:italic> ), and third‐nearest‐neighbor ( <jats:italic>f</jats:italic> ) configurations. Under equilibrium conditions, (under Si‐rich conditions) and exhibited the lowest formation energies of 2.10 and 3.04 eV, respectively, in their <jats:italic>f</jats:italic> configurations. All vacancy complexes showed positive binding energies, indicating thermodynamic stability against dissociation. Al‐related vacancy complexes induced magnetic moments, with exhibiting the highest value of 5.03 , while P‐related complexes produced lower magnetic moments, with reaching 3.10 . The P atom acts as an acceptor only in and as a donor in the remaining P‐related complexes, whereas Al generally donates electrons to neighboring atoms. Moreover, all vacancy complexes exhibited significant spin polarization, highlighting the potential of 2D SiC monolayers for spintronic and electronic device applications.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"6 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2026-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148729196","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}

{"title":"Symmetry‐Restricted Energy Landscapes as a Benchmark for Machine Learned Interatomic Potentials","authors":"Abhijith S. Parackal, Rickard Armiento, Florian Trybel","doi":"10.1002/adts.70506","DOIUrl":"https://doi.org/10.1002/adts.70506","url":null,"abstract":"Machine learned interatomic potentials (MLIPs) are becoming a standard method for DFT‐level accurate molecular dynamics simulation and large‐scale studies of crystal energetics. Increasingly popular are universal pre‐trained potentials, also called foundation models, based on, e.g. the MACE, CHGNet, M3GNet, ORB, and SevenNet architectures. While there are many benchmarks of these models using validation errors and materials discovery tasks, their fidelity in reproducing the detailed features of potential energy surfaces (PES) is not understood to the same degree. We evaluate the accuracy of these potentials by systematically probing their predicted energy landscapes. Two‐dimensional slices of the potential energy surface are constructed where the atomic positions are varied along selected Wyckoff degrees of freedom within a fixed crystal symmetry. This approach enables a direct, visual comparison of the interatomic potentials and DFT‐calculated surfaces which reveals potential artifacts, e.g., arising from unique local environments. Our analysis highlights the strengths and limitations of different potentials in capturing local minima, saddle points, and overall PES topology, offering insights into the physical accuracy of current pre‐trained IAPs and providing benchmarks for future model development.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"2 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2026-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148717578","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}

{"title":"Experimental and Computational Investigation of Probiotic‐Induced Tumor–Immune Dynamics in a 4T1 Murine Breast Cancer Model","authors":"Yousof Gheisari, Nahid Babaei","doi":"10.1002/adts.70488","DOIUrl":"https://doi.org/10.1002/adts.70488","url":null,"abstract":"Probiotics have recently attracted considerable attention as potential adjunctive therapies for breast cancer (BC) due to their immunomodulatory and anti‐tumor properties. Here, the therapeutic effects of <jats:italic>Bacillus coagulans</jats:italic> (B.C) and <jats:italic>Bifidobacterium bifidum</jats:italic> (B.B) are investigated in a 4T1 murine mammary carcinoma model. To analyze tumor progression and immune response under probiotic intervention, we integrate in vivo observations with a nonlinear spatiotemporal tumor–immune framework. The resulting reaction–diffusion system is solved using a high‐order Legendre–Gauss–Lobatto (LGL) spectral collocation method within an Arbitrary Lagrangian–Eulerian (ALE) moving‐boundary formulation. Both strains significantly reduced tumor volume () and improved survival, with <jats:italic>B. coagulans</jats:italic> showing stronger enhancement of and nitric oxide (NO) production. The calibrated simulations reproduced the observed tumor regression kinetics and revealed that, post‐treatment, probiotic‐driven immune activation shifts the dynamics toward a locally asymptotically stable tumor‐free state, while exposing a bistable structure in which initial states within the basin of a second, stable, tumor‐persistent equilibrium converge to that persistent state. Integrating high‐order spectral analysis with nonlinear tumor–immune modeling provides a numerically stable, biologically grounded framework for studying probiotic‐mediated cancer immunotherapy, moving‐boundary tumor dynamics, and the conditions separating tumor eradication from persistence.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"7 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2026-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148717574","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}

{"title":"Machine Learning for Electrode Materials: Property Prediction via Composition","authors":"Hao Wu, Cameron Hargreaves, Arpit Mishra, Gian‐Marco Rignanese","doi":"10.1002/adts.70493","DOIUrl":"https://doi.org/10.1002/adts.70493","url":null,"abstract":"In this work, we benchmark three leading composition based Machine Learning (ML) frameworks, MODNet, CrabNet, and a random forest model based on Magpie features, predicting the properties of battery electrode materials using the Materials Project Battery Explorer dataset. We evaluate these models based on predictive accuracy, visualize numerical features using two‐dimensional embeddings, and quantify performance using standard metrics. Our results demonstrate that CrabNet consistently outperforms the other models across all tests. To validate these findings, we employ bootstrap resampling and two cross‐validation (CV) strategies (leave one cluster out and stratified 5‐fold CV), comparing each model against a control baseline, using unseen experimental data as a hold‐out test. We also apply unsupervised clustering using t‐SNE and DBSCAN on physically observed features extracted from matminer, revealing coherent material groupings without prior labels. The final selected model consistently improves over controls, and we believe can be used as a early stage oracle for electrode materials composition screening. Our study aims to identify the error distributions and limitations of the approach, discussing the challenges with developing robust ML models. Despite these constraints, our findings suggest the final selected model is effective for early‐stage compositional screening.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"11 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2026-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148717577","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}

{"title":"An Optically Transparent, Lightweight, High‐Efficiency, and Ultra‐Broadband Polarization Converter Based on a Low‐Filling‐Factor Metallic Frame Metasurface","authors":"Huu Lam Phan, Juhoon Baek, Doyoon Lee, Minkyung Kim","doi":"10.1002/adts.70514","DOIUrl":"https://doi.org/10.1002/adts.70514","url":null,"abstract":"Realizing high efficiency and ultra‐wideband polarization conversion while maintaining optical transparency and lightweight characteristics is a critical challenge for integrated electromagnetic systems. In this study, we present a novel transparent metasurface based on a low‐filling‐factor metallic frame integrated with an air‐cavity architecture. Numerical simulations demonstrate that the device achieves highly efficient linear‐to‐cross polarization conversion with an average polarization conversion ratio (PCR) exceeding 97% across an ultra‐wide bandwidth of 9.0–32.5 GHz, corresponding to a relative bandwidth (RBW) of 113.3%. Simultaneously, the structure preserves an optical transparency of approximately 62.86% and achieves an exceptionally low weight factor of 0.002. Beyond polarization control, the metasurface functions as a high‐performance refractive index sensor, exhibiting a high sensitivity of 13.13 GHz/RIU. With its multifunctional capabilities and compact profile, the proposed design is highly suitable for advanced transparent surfaces and non‐destructive biomedical diagnostics.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"373 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2026-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148717717","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}

{"title":"First-Principles Prediction of Enhanced Thermoelectric Properties of TaXY Janus Monolayers (X = S, Se; Y = O, N, P)","authors":"Arnab Das,&nbsp;Anibrata Banerjee,&nbsp;Souvik Bhattacharjee,&nbsp;Bikram Kumar Das,&nbsp;Kalyan Kumar Chattopadhyay","doi":"10.1002/adts.202502005","DOIUrl":"10.1002/adts.202502005","url":null,"abstract":"<div>\u0000 \u0000 <p>Two-dimensional Janus materials have attracted considerable attention owing to their intriguing structural, electronic, thermal, and optical properties. In this work, density functional theory calculations were employed to systematically investigate the stability, thermal transport, electronic, vibrational, and optical properties of TaXY monolayers (X = S, Se and Y = O, N, P). Cohesive energy calculations confirm the thermodynamic stability of all considered Janus monolayers. Mechanical stability analysis reveals that TaSO and TaSeO are mechanically unstable, while phonon dispersion calculations demonstrate that only TaXO and TaXN monolayers are dynamically stable, whereas TaXP monolayers exhibit dynamical instability. The lattice thermal conductivity of the stable TaSN and TaSeN monolayers was investigated using both the Slack model and first-principles phonon Boltzmann transport calculations implemented in Phono3py. The calculated lattice thermal conductivities at 300 K are 9.55 W/mK for TaSN and 6.99 W/mK for TaSeN. The comparatively lower thermal conductivity of TaSeN originates from enhanced anharmonic phonon scattering, reduced phonon group velocity, and stronger acoustic–optical phonon interactions induced by the heavier Se atom. Furthermore, the thermal conductivity decreases with increasing temperature due to enhanced phonon–phonon Umklapp scattering. Electronic transport calculations reveal that TaSeN exhibits superior thermoelectric performance compared with TaSN, achieving a maximum figure of merit (ZT) of 2.35 at 700 K. Vibrational analysis indicates that the metallic TaXO monolayers suppress Raman activity, whereas the semiconducting TaXN monolayers exhibit distinct Raman-active modes. In addition, frequency-dependent optical properties, including dielectric function, refractive index, optical conductivity, absorption coefficient, loss function, and reflectivity, highlight the promising optoelectronic potential of these Ta-based Janus monolayers. The present findings suggest that TaSeN is a promising candidate for thermoelectric and nanoscale thermal management applications.</p>\u0000 </div>","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 8","pages":""},"PeriodicalIF":3.2,"publicationDate":"2026-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148717716","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}

{"title":"Harnessing Machine Learning to Predict and Optimize the Performance of MASnI 3 /FASnI 3 Double‐Absorber Lead‐Free Perovskite Solar Cells","authors":"Pratyush Panda, Jaspinder Kaur, Rikmantra Basu, Ajay Kumar Sharma, Jaya Madan, Rahul Pandey","doi":"10.1002/adts.70512","DOIUrl":"https://doi.org/10.1002/adts.70512","url":null,"abstract":"This work applies machine learning (ML) to predict and optimise the performance of a lead‐free MASnI <jats:sub>3</jats:sub> /FASnI <jats:sub>3</jats:sub> double absorber perovskite solar cell. SCAPS‐1D simulations were performed by varying absorber thickness and doping densities to generate a dataset for training ML models, including Support Vector Regression (SVR), Random Forest (RF), XGBoost (XGB), CatBoostRegressor and a stacked SVR‐RF ensemble. The optimised device achieved a PCE of 28.14%, a J <jats:sub>SC</jats:sub> of 30.74 mA/cm <jats:sup>2</jats:sup> , a V <jats:sub>OC</jats:sub> of 1.07 V, and a FF of 86% at 0.5 µm MASnI <jats:sub>3</jats:sub> and 0.3 µm FASnI <jats:sub>3</jats:sub> thicknesses. Among the models, CatBoostRegressor showed the highest accuracy with R <jats:sup>2</jats:sup> = 0.999156 and MSE = 0.002598. Performance evaluation for different training/testing ratios indicated that the 80:20 split gave the best balance between learning and generalisation. A Pearson correlation heatmap and histogram analysis further revealed a strong positive correlation between absorber thickness, J <jats:sub>SC</jats:sub> , and PCE, validating the ML predictions. The integrated simulation‐ML approach offers a fast and reliable method for designing high‐efficiency, lead‐free perovskite solar cells.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"29 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2026-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148717576","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}