Advanced Theory and Simulations最新文献

{"title":"Se-Vacancy Driven Enhanced Chemisorption on Bi2Se3/Graphene van der Waals Heterostructure: A Density Functional Study","authors":"Rekha Devi,&nbsp;Santu Baidya","doi":"10.1002/adts.70385","DOIUrl":"10.1002/adts.70385","url":null,"abstract":"<div>\u0000 \u0000 <p>This work reports a density functional theory (DFT) study of the adsorption and desorption of hydrogen on the van der Waals (vdW) heterostructure <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <msub>\u0000 <mi>Bi</mi>\u0000 <mn>2</mn>\u0000 </msub>\u0000 <msub>\u0000 <mi>Se</mi>\u0000 <mn>3</mn>\u0000 </msub>\u0000 </mrow>\u0000 <annotation>${rm Bi}_2{rm Se}_3$</annotation>\u0000 </semantics></math>(1QL)/Gr(ML). Three configurations are compared: pristine, single, and double Se-vacancies. The calculations are performed along with the investigation of charge density distribution within a specific energy window. Our results indicate that hydrogen atoms chemisorb through the bond formation with the surface atoms. The adsorption energy, charge transfer, and electronic properties are analyzed to understand the interaction strength. The adsorption energies for one H atom on pristine and <span></span><math>\u0000 <semantics>\u0000 <msubsup>\u0000 <mi>V</mi>\u0000 <mtext>Se</mtext>\u0000 <mi>t</mi>\u0000 </msubsup>\u0000 <annotation>${rm V}^{t}_{text{Se}}$</annotation>\u0000 </semantics></math> vdW heterostructures are –2.12 and –2.67 eV, respectively, while the <span></span><math>\u0000 <semantics>\u0000 <msubsup>\u0000 <mi>V</mi>\u0000 <mtext>Se</mtext>\u0000 <mrow>\u0000 <mi>t</mi>\u0000 <mo>−</mo>\u0000 <mi>b</mi>\u0000 </mrow>\u0000 </msubsup>\u0000 <annotation>${rm V}^{t-b}_{text{Se}}$</annotation>\u0000 </semantics></math> system shows moderate adsorption (–1.03 eV) with moderate desorption time, indicating reversible hydrogen behavior. For multiple hydrogen adsorption (2H, 4H, 6H) on <span></span><math>\u0000 <semantics>\u0000 <msubsup>\u0000 <mi>V</mi>\u0000 <mtext>Se</mtext>\u0000 <mrow>\u0000 <mi>t</mi>\u0000 <mo>−</mo>\u0000 <mi>b</mi>\u0000 </mrow>\u0000 </msubsup>\u0000 <annotation>${rm V}^{t-b}_{text{Se}}$</annotation>\u0000 </semantics></math> system, adsorption energy becomes progressively more negative, suggesting that the Se vacancy enhance hydrogen binding with increasing coverage. Desorption-time calculations indicate excellent hydrogen-sensing and recovery potential at elevated temperatures. Linear Dirac dispersion of graphene remains preserved near the Fermi level, and defected surfaces shows improved stability and reversible behavior highlighting their potential for hydrogen-storage and catalytic applications.</p>\u0000 </div>","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 4","pages":""},"PeriodicalIF":2.9,"publicationDate":"2026-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147630864","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":"Probing BN Nanocone Tips With IR/Raman Spectroscopy for Hydrogen Storage Applications","authors":"A. A. El-Barbary,&nbsp;M. A. Al-Khateeb,&nbsp;Amel Azazi,&nbsp;E. El-Bialy,&nbsp;E. H. El-Araby,&nbsp;D. H. Shabaan,&nbsp;Hind Adawi,&nbsp;N. A. Masmali,&nbsp;Hanan Y. Humadi","doi":"10.1002/adts.202501989","DOIUrl":"10.1002/adts.202501989","url":null,"abstract":"<div>\u0000 \u0000 <p>This study investigates the role of the BNNC tip in determining hydrogen storage performance and presents novel insights into how tip geometry influences adsorption and spectroscopic signatures. A total of 96 BNNC configurations were evaluated using density functional theory at the wb97xd level with counterpoise corrections, Gibbs free energy, and Zero-point energy to obtain corrected hydrogen adsorption energetics. Notably, we demonstrate for the first time that IR spectra can distinguish between edge motifs, revealing how tip structure governs edge chemistry. In parallel, Raman spectra provide direct access to both hydrogenation sites and disclination angles, enabling simultaneous characterization of adsorption behavior and tip-induced topologies. The observed hydrogen adsorption preferences, together with the complementary IR and Raman fingerprints, underscore the potential of BNNCs as tunable hydrogen storage media for future energy applications.</p>\u0000 </div>","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 4","pages":""},"PeriodicalIF":2.9,"publicationDate":"2026-04-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147619913","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":"A Novel Local Ferroelectric Structure for Optimizing On-State Current and Subthreshold Swing Characteristic in Inverted T-Channel TFETs","authors":"Qing Chen,&nbsp;Yuchen Li,&nbsp;Jiali Li,&nbsp;Jianwei Li,&nbsp;Xiaofeng Yang,&nbsp;Jurong Bai,&nbsp;Shiguang Shang","doi":"10.1002/adts.202502273","DOIUrl":"10.1002/adts.202502273","url":null,"abstract":"<div>\u0000 \u0000 <p>In this work, a novel double-gate local ferroelectric extended source inverted T-shaped channel tunneling field-effect transistor (DG-LFE-IT-TFET) is proposed. The DC and analog/RF performance of the DG-LFE-IT-TFET is systematically analyzed through the TCAD simulation platform. The simulation results indicate that the DG-LFE-IT-TFET exhibits a lower off-state current (I_off = 7.24 × 10⁻¹⁷ A/µm), a suppressed ambipolar current (I_amb = 6.91 × 10⁻¹⁶ A/µm), and a higher on-state current (I_on = 1.10 × 10⁻⁴ A/µm). Moreover, the subthreshold swing (SS) of the DG-LFE-IT-TFET can be as low as 7.6 mV/dec, and the I_on/I_off ratio can reach 1 × 10¹². Finally, the DG-LFE-IT-TFET demonstrates significantly improved output conductance (g_ds = 593 µS/µm), transconductance (g_m = 266 µS/µm), cutoff frequency (f_T = 20.7 GHz), and gain bandwidth (GBW = 8.8 GHz) in terms of analog/RF performance. This study provides a reference for the design and enhancement of the characteristics of the TFET devices applied in low-power integrated circuits.</p>\u0000 </div>","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 4","pages":""},"PeriodicalIF":2.9,"publicationDate":"2026-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147598793","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":"Strain Control of Photovoltaic Performance for Ferroelectric Oxynitrides: Theoretical Investigation","authors":"Naouel Chelil,&nbsp;Mohammed Sahnoun","doi":"10.1002/adts.202501672","DOIUrl":"10.1002/adts.202501672","url":null,"abstract":"<div><p>Achieving high-efficiency ferroelectric photovoltaic (FE-PV) devices requires materials that combine a narrow bandgap with strong spontaneous polarization. To address this challenge, polar oxynitrides have emerged as promising candidates for enhanced photovoltaic performance. Their behavior under both uniaxial and triaxial strain has been systematically investigated using Density Functional Theory (DFT) calculations. In their relaxed (strain-free) configurations, most of these materials exhibit direct bandgaps ranging from approximately 2.24 to 4.46 eV (calculated using the Tran–Blaha modified Becke–Johnson (TB-mBJ) method), with the exception of LaSiO₂N. Notably, YGeO₂N and YSiO₂N display substantial spontaneous polarization, with values reaching up to ∼160 µC/cm² in the case of YGeO₂N. The application of mechanical strain was found to significantly influence their electronic and optical properties. Optical absorption spectra reveal that these oxynitrides can absorb light in the visible range and exhibit strong absorption in the ultraviolet region, supporting their suitability for solar energy harvesting. Among them, LaGeO₂N stands out due to its strain-tunable bandgap, particularly under tensile strain. Using the Spectroscopic Limited Maximum Efficiency (SLME) model, the power conversion efficiency of LaGeO₂N was predicted to reach up to 29% under 10% strain, underscoring its potential as a high-performance absorber material for next-generation solar cell technologies.</p></div>","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 4","pages":""},"PeriodicalIF":2.9,"publicationDate":"2026-04-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147586232","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":"Feedback-Driven Convergence, Competition, and Entanglement in Classical Stochastic Processes","authors":"Allen Lobo,&nbsp;Saravanan A.","doi":"10.1002/adts.70381","DOIUrl":"10.1002/adts.70381","url":null,"abstract":"<div>\u0000 \u0000 <p>We present a dynamical theory of statistical convergence in which the law of large numbers arises from outcome-outcome feedback rather than assumed independence. Defining the convergence field <span></span><math>\u0000 <semantics>\u0000 <msub>\u0000 <mi>Λ</mi>\u0000 <mi>σ</mi>\u0000 </msub>\u0000 <annotation>$Lambda _sigma$</annotation>\u0000 </semantics></math> and its derivative, we show that empirical frequencies evolve through coupling, producing competition, finite-<span></span><math>\u0000 <semantics>\u0000 <mi>m</mi>\u0000 <annotation>$m$</annotation>\u0000 </semantics></math> fluctuations, and classical entanglement. Using the Kramers-Moyal expansion, we derive an Itô-Langevin and Fokker-Planck description, reducing in the symmetric regime to a time-dependent Ornstein-Uhlenbeck process. We propose variance-based witnesses that detect outcome-space entanglement in both binary sequences and coupled Brownian trajectories, and confirm entanglement through numerical experiments. Extending the formalism yields multi-outcome feedback dynamics and finite-time cross-diffusion between Brownian particles. The results unify convergence, fluctuation, and entanglement as consequences of a single feedback-driven stochastic principle.</p>\u0000 </div>","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 4","pages":""},"PeriodicalIF":2.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147586392","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":"B/N Co-Doped Graphene for CO2 Reduction to CH4: Role of Co-Doping and Varied Coordination","authors":"Sudatta Giri,&nbsp;Debolina Misra,&nbsp;Giovanni Di Liberto,&nbsp;Gianfranco Pacchioni","doi":"10.1002/adts.70382","DOIUrl":"10.1002/adts.70382","url":null,"abstract":"<div>\u0000 \u0000 <p>Local coordination plays a crucial role in determining the activity and selectivity of transition-metal single-atom catalysts (TM SACs) for the CO₂ reduction reaction (CO₂RR). Using density functional theory (DFT), we investigate the influence of B and N coordination on the catalytic performance of 3<i>d</i> TM single atoms (Sc–Zn) stabilized on B/N-codoped graphene (TM@B_xNᵧ–Gr, x + y = 4). We also look on the role of the adopted DFT functional in predicting the CO₂RR efficiency of TM SACs supported on B/N-codoped graphene, by assessing the performance of the widespread PBE functional against the self-interaction corrected PBE+<i>U</i> one. Our results show that the stability of TM SACs improves significantly with increasing N content in the coordination environment. Among the 30 TM SAC–support combinations examined, only a limited number are able to effectively activate CO₂. We further investigate the competition between CO₂RR and the hydrogen evolution reaction (HER). In addition, we examine the effect of explicit water molecules acting as ligands at the active site. Eventually, Fe@B₃N–Gr is identified as an efficient catalyst for CO₂RR to CH_4, and it remains stable under the strongly reducing conditions required for CO₂RR.</p>\u0000 </div>","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 4","pages":""},"PeriodicalIF":2.9,"publicationDate":"2026-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147586394","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":"Optimizing and Predicting Toxicity of Oxaliplatin‐Loaded Nanocomposites Using Machine‐Learning and Physics‐Informed Approaches","authors":"Abbas Rahdar, Sonia Fathi‐Karkan, M. Ali Aboudzadeh","doi":"10.1002/adts.70376","DOIUrl":"https://doi.org/10.1002/adts.70376","url":null,"abstract":"In this study, we developed a hybrid machine‐learning (ML) and physics‐informed ML (PIML) framework to predict and optimize the toxicity of oxaliplatin‐loaded nanocomposites. Using a curated dataset of 70 formulations, we integrated physicochemical descriptors with mechanistic features derived from drug release kinetics, cellular uptake, and oxidative stress pathways. The PIML approach improved predictive performance (R <jats:sup>2</jats:sup> = 0.81; AUC = 0.88) and enhanced interpretability by linking toxicity outcomes to physical parameters such as uptake rate and reactive oxygen species (ROS) generation. Optimization analyses of the current dataset suggested nanocarriers with moderate particle sizes (80–150 nm), mildly negative surface charges (−20 to −10 mV), and controlled drug release (24–72 h), trends associated with reduced predicted off‐target effects. Retrospective comparison with a small set of published in vitro studies suggested potential toxicity reductions of up to ∼70% for formulations adjusted according to these trends. However, these are preliminary, dataset‐dependent observations from a limited corpus and not validated design guidelines. Prospective validation with new formulations and independent datasets is required. While this study establishes a reproducible, physics‐guided framework for rational nanocarrier design in anticancer therapy, it is limited to in vitro and retrospective analyses. Key translational gaps, including in vivo pharmacokinetics, biodistribution, and toxicology, must be addressed for clinical relevance.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"102 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2026-03-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147586395","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 Adaptive LSTM Network With Atangana-Goufo Difference Operator for Enhanced State of Charge Estimation of Lithium-Ion Batteries","authors":"Yuhang Wang,&nbsp;Zhe Gao,&nbsp;Xue Gao,&nbsp;Jiadan Li","doi":"10.1002/adts.202502079","DOIUrl":"10.1002/adts.202502079","url":null,"abstract":"<div>\u0000 \u0000 <p>The accurate estimation of the State of Charge (SOC) for Lithium-Ion Batteries (LIBs) remains a critical challenge for Battery Management Systems (BMS). Due to complex and dynamic charging/discharging conditions, the inherent fixed memory structure of conventional Long Short-Term Memory (LSTM) networks fails to adequately bridge the discrepancies between historical data and real-time measurements, constraining their adaptability to rapid operating scenarios. To address this, this paper proposes a novel adaptive LSTM network based on the Atangana–Goufo (AG) fractional-order difference operator, named LSTM-AG network. The key innovation lies in the integration of the AG operator, which develops non-local and fractional-order properties well-suited for modeling complex dynamic systems with the LSTM framework. This integration establishes a fractional-order memory gating mechanism that dynamically and self-adaptively balances the contribution of long-term historical information against current inputs, overcoming the memory rigidity of conventional LSTM. This adaptive capability effectively enhances the modeling flexibility and responsiveness to fluctuating operating conditions. Comprehensive experimental validations under various operating conditions demonstrate that the proposed LSTM-AG network outperforms the standard LSTM network with significantly higher SOC estimation accuracy, stronger robustness, and better generalization ability.</p>\u0000 </div>","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 4","pages":""},"PeriodicalIF":2.9,"publicationDate":"2026-03-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147536554","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":"Issue Information (Adv. Theory Simul. 4/2026)","authors":"","doi":"10.1002/adts.70379","DOIUrl":"10.1002/adts.70379","url":null,"abstract":"","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 4","pages":""},"PeriodicalIF":2.9,"publicationDate":"2026-03-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://advanced.onlinelibrary.wiley.com/doi/epdf/10.1002/adts.70379","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147586396","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}

{"title":"Multiphysics Interactions in Casson Fluid Flow Over an Oscillating Cylinder With Diffusion-Thermo and Thermal-Diffusion Effects","authors":"Abdulrahman M. Alansari","doi":"10.1002/adts.70374","DOIUrl":"10.1002/adts.70374","url":null,"abstract":"<div>\u0000 \u0000 <p>In this work, the unsteady heat and mass transport properties of a Casson fluid passing over an oscillating vertical cylinder embedded in a Darcy–Forchheimer porous medium are examined. The growing industrial application of oscillatory cylindrical systems in drilling operations, increased oil recovery, biochemical reactors, and polymer processing, where non-Newtonian fluids interact with porous materials under periodic motion is the motivation behind this work. In order to effectively represent transport phenomena found in petroleum reservoirs, chemical mixing towers, food processing facilities, and heat exchange devices, this model integrates Soret and Dufour effects, viscous dissipation, chemical reaction, and heat generation/absorption. A dimensional partial differential system of equations is created by formulating the governing equations of momentum, energy, and concentration. The suitable transformations are then applied in the governing model to obtain the dimensionless form in terms of partial differential equations. To solve the equations numerically, a reliable and effective Crank-Nicolson finite difference technique is implemented. The understanding of how to regulate heat and mass flow in porous geometries is made easier by this work. The effects of significant parameters on velocity, temperature, and concentration are investigated numerically and graphically.</p>\u0000 </div>","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 4","pages":""},"PeriodicalIF":2.9,"publicationDate":"2026-03-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147536553","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}