Advanced Theory and Simulations最新文献_第3页

Super‐Convergent Meshless Computations for Active Vibration Control of Bi‐Directional Functionally Graded Terfenol‐D Beams with Twisted Geometry 扭曲几何双向功能梯度Terfenol - D梁主动振动控制的超收敛无网格计算

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-10-12 DOI: 10.1002/adts.202501394

Mukund A. Patil, Tanmoy Mukhopadhyay, Susmita Naskar

{"title":"Super‐Convergent Meshless Computations for Active Vibration Control of Bi‐Directional Functionally Graded Terfenol‐D Beams with Twisted Geometry","authors":"Mukund A. Patil, Tanmoy Mukhopadhyay, Susmita Naskar","doi":"10.1002/adts.202501394","DOIUrl":"https://doi.org/10.1002/adts.202501394","url":null,"abstract":"This paper presents a superconvergent meshless numerical approach based on generalized differential quadrature method to analyze the dynamic behavior of bidirectional functionally graded aluminum‐Terfenol‐D beams with twisted geometry. The power‐law exponent model is exploited to modify the material properties, such as Young's modulus and mass density, over the whole thickness and longitudinal direction of the bidirectional functionally graded aluminum‐Terfenol‐D beams. The influences of Terfenol‐D's bidirectional gradation, porosity volume fraction index, twisted angle, and viscoelastic boundary conditions are investigated on the dynamic characteristics with the notion of developing a design‐oriented mapping of the input parameter space. Subsequently, the study delves into the effectiveness of Terfenol‐D in vibration control for complex twisted structural systems. Computational investigations are conducted to demonstrate the impact of gain control, and the characteristics and optimal arrangement of Terfenol‐D patches on the dynamic response of active sandwich beams under transverse impulsive loads. The findings show that the implementation of active vibration control exploiting Terfenol‐D's magnetostrictive qualities can have a significant impact on reducing the oscillations of bidirectional functionally graded beams. The control studies reveal that placing five Terfenol‐D patches at provides the most effective damping, compared to placement at or using a full Terfenol‐D layer. The findings highlight the potential of strategically graded and patch‐configured magnetostrictive layers for tailoring vibration behavior in complex structural systems.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"7 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145277462","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

Electro‐Thermal Coupling Analysis and Optimization of Chloride Molten Salt Electrolysis Cells 氯化物熔盐电解池的热电耦合分析与优化

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-10-12 DOI: 10.1002/adts.202501491

Xinwang Xie, Guochao Zhang, Guimin Lu

{"title":"Electro‐Thermal Coupling Analysis and Optimization of Chloride Molten Salt Electrolysis Cells","authors":"Xinwang Xie, Guochao Zhang, Guimin Lu","doi":"10.1002/adts.202501491","DOIUrl":"https://doi.org/10.1002/adts.202501491","url":null,"abstract":"Despite the significant advantages of parallel electrodes in chloride molten salt electrolyzer, research addressing their structural design remains critically underexplored. This paper utilizes the finite element method (FEM) to develop a 3D electric‐thermal model of the electrolysis cell. Multiphysics coupling simulations are employed to investigate the distribution of the electric and thermal fields within a lithium electrolysis cell featuring 50 kA flat electrodes. Based on the thermal balance of the electrolyzer, the study measures the impact of various structural parameters on current intensity and resistance voltage in different regions. Factorial analysis is used to determine the optimization direction for each structural parameter. Ultimately, an effect equation describing the influence of each structural parameter on the thermal equilibrium of the electrolyzer is derived. Furthermore, this study employs the Central Composite Design (CCD) within the Response Surface Methodology (RSM) framework to investigate the influence of structural parameters on the thermal equilibrium of the electrolyzer. The results validate the accuracy of the derived equations and demonstrate their applicability in optimizing the electrolyzer model. By integrating multi‐physics coupling analysis with CCD‐based parametric optimization, this work provides a robust methodology for enhancing operational efficiency and reducing energy consumption in industrial‐scale lithium electrolysis processes.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"40 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145277464","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

Computational Design of 2D Materials for Zinc‐Ion Batteries Using Density Functional Theory Calculations 用密度泛函理论计算锌离子电池二维材料的计算设计

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-10-12 DOI: 10.1002/adts.202501346

Muhammad Arif, Yixin Li, Qi Zhang, Yougen Tang, Haiyang Wang

{"title":"Computational Design of 2D Materials for Zinc‐Ion Batteries Using Density Functional Theory Calculations","authors":"Muhammad Arif, Yixin Li, Qi Zhang, Yougen Tang, Haiyang Wang","doi":"10.1002/adts.202501346","DOIUrl":"https://doi.org/10.1002/adts.202501346","url":null,"abstract":"Zinc‐ion batteries (ZIBs) are emerging as promising energy storage systems due to their high theoretical capacity, environmental friendliness, and cost‐effectiveness. However, ZIBs face serious challenges including dendrite growth, limited energy density, and cycling stability issues. 2D materials have garnered significant interest as electrode materials in ZIBs due to their potential for defect engineering, heterostructure formation, and interlayer modifications. Density functional theory (DFT) calculations have played a pivotal role in understanding the inherent properties of these materials and their electrochemical reaction mechanisms. This review systematically examines the computational design of various 2D materials for ZIB electrode applications, focusing on ion transport kinetics, adsorption mechanisms, electronic band structures, density of states, charge distributions, and migration barriers through first‐principles calculations. This review demonstrates how DFT‐guided design strategies can optimize electrode performance and concludes by discussing the future direction for advancing both theoretical and experimental research in ZIBs.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"117 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145277463","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

First‐Principles Investigation of the T‐ and M‐Centers in Silicon Using Meta‐GGA Functionals 利用Meta - GGA泛函研究硅中T -和M -中心的第一性原理

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-10-10 DOI: 10.1002/adts.202501468

Petros‐Panagis Filippatos, Navaratnarajah Kuganathan, Alexander Chroneos

{"title":"First‐Principles Investigation of the T‐ and M‐Centers in Silicon Using Meta‐GGA Functionals","authors":"Petros‐Panagis Filippatos, Navaratnarajah Kuganathan, Alexander Chroneos","doi":"10.1002/adts.202501468","DOIUrl":"https://doi.org/10.1002/adts.202501468","url":null,"abstract":"Quantum defects in silicon (Si), particularly the T‐center, have emerged as a promising spin‐photon interface and single‐photon emitter for quantum communication applications, due to their telecom‐compatible emission and favorable spin coherent properties. Recent advances have enabled the detailed characterization of these centers in Si, and the discovery of quantum defects in Si is especially important due to their high processability and compatibility with current technologies. Here, a systematic study of the T‐center and, more importantly, an unexplored related defect, the M‐center, is presented using density functional theory (DFT) with the meta‐GGA functional r2SCAN. For the already studied T‐center, the findings against the established hybrid functional HSE06 results are extensively discussed. The calculations on the T‐center demonstrate excellent agreement with the HSE06, reinforcing the efficiency of meta‐GGA approaches for accurate defect characterization in Si. Moreover, the M‐center is introduced and characterized, revealing promising quantum optical properties. Both centers are found to arise from a bound exciton configuration, and for this process the zero‐phonon line (ZPL) and the zero‐field splitting (ZFS) are calculated.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"47 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145254997","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

Issue Information (Adv. Theory Simul. 10/2025) 发布信息（Adv. Theory Simul. 10/2025）

IF 2.9 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-10-10 DOI: 10.1002/adts.70177

引用次数: 0

Wave Propagation in Functionally Graded Re-Entrant Lattice Structures Using the Dynamic Stiffness Method and Wittrick–Williams Algorithm 基于动态刚度法和Wittrick-Williams算法的功能梯度重入点阵结构中的波传播

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-10-08 DOI: 10.1002/adts.202500927

Mudit Mishra, Sandeep Kumar, Chandra Prakash Sharma, Ambuj Sharma

{"title":"Wave Propagation in Functionally Graded Re-Entrant Lattice Structures Using the Dynamic Stiffness Method and Wittrick–Williams Algorithm","authors":"Mudit Mishra, Sandeep Kumar, Chandra Prakash Sharma, Ambuj Sharma","doi":"10.1002/adts.202500927","DOIUrl":"https://doi.org/10.1002/adts.202500927","url":null,"abstract":"Functionally graded materials (FGMs) enhance the mechanical performance of homogeneous materials, while architected periodic structures enable lightweight designs with superior properties. This study investigates wave propagation in functionally graded re-entrant lattice (FG-RL) structures, combining the advantages of FGMs and architected lattices. The unit cell comprises three Timoshenko beam elements made of FGMs, incorporating axial deformation material properties varying through the thickness according to power-law, exponential, and trigonometric gradation profiles. Wave propagation analysis is carried out using the dynamic stiffness method (DSM) coupled with the Floquet–Bloch theorem, and the resulting eigenvalue problem is solved via the Wittrick–Williams algorithm. Two modeling approaches are explored: assigning identical power-law indices to all beams, and using different indices for each beam. Results reveal that increasing the power-law index reduces wave speed and shifts the frequency range without altering the overall shape of the dispersion curves. Additionally, material heterogeneity within the unit cell introduces bandgaps. The accuracy of the proposed method is validated through comparisons with FEM and COMSOL Multiphysics results. This work highlights the effectiveness of FGMs in tuning wave propagation behavior and offers a reliable framework for the design of advanced lattice structures with customizable dynamic characteristics.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"59 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145241434","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

Cross-Linking Matters: Atomistic Simulations of the Thermal Degradation of Polymethylsiloxanes 交联问题：聚甲基硅氧烷热降解的原子模拟

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-10-07 DOI: 10.1002/adts.202501437

Mitchell Falgoust, Peter Kroll

{"title":"Cross-Linking Matters: Atomistic Simulations of the Thermal Degradation of Polymethylsiloxanes","authors":"Mitchell Falgoust, Peter Kroll","doi":"10.1002/adts.202501437","DOIUrl":"https://doi.org/10.1002/adts.202501437","url":null,"abstract":"Utilizing an advanced machine-learning interatomic potential (MLIP) for Si─C─O─H, the thermal breakdown of polysiloxanes covering polymers from linear polydimethylsiloxane (PDMS) to highly networked polymethylsilsesquioxane (PMSQ), is investigated. The reactive simulations reveal that increasing cross-linking density enhances both thermal stability and ceramic yield after pyrolysis. Multiple pathways for forming siloxane oligomers are uncovered–pathways that depend on the number of unbranched units in the polymer. By simulating the release of gaseous species, the mass-retention profiles observed in experiments are reproduced: PMSQ exhibits the highest mass retention, while PDMS is prone to substantial mass loss. Non-isothermal simulations produce thermogravimetric studies and show that higher thermal stability and the peak of mass loss rate align with the degree of cross-linking. Moreover, these simulations enable a kinetic analysis of TGA data, yielding an activation energy for PDMS degradation that is consistent with literature values. Finally, it is shown that PDMS domains embedded within PMSQ matrices act as sacrificial templates, carving out nanoscale voids that give rise to tailored porosity in the final SiCO ceramics. Overall, the atomistic simulations provide insights into reaction mechanisms and validate experimental trends and offer predictive guidance for tuning preceramic polymers toward tailored ceramic yields and microstructures.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"107 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145241306","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

Performance-Optimized Lead-Free Double Perovskites: A Comparative Study of (FA)2BiCuI6 and Cs2BiCuI6 Solar Cells 性能优化的双钙钛矿：（FA）2BiCuI6和Cs2BiCuI6太阳能电池的比较研究

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-10-06 DOI: 10.1002/adts.202501204

Nahid-Al Mahmud, Tao Zhang, Farhana Bari Sumona, Taufiqul Bari Tuhin, Yasir Iqbal, Md Ferdous Rahman, Yanzhang Geng

{"title":"Performance-Optimized Lead-Free Double Perovskites: A Comparative Study of (FA)2BiCuI6 and Cs2BiCuI6 Solar Cells","authors":"Nahid-Al Mahmud, Tao Zhang, Farhana Bari Sumona, Taufiqul Bari Tuhin, Yasir Iqbal, Md Ferdous Rahman, Yanzhang Geng","doi":"10.1002/adts.202501204","DOIUrl":"https://doi.org/10.1002/adts.202501204","url":null,"abstract":"The toxicity and instability of lead-based perovskite solar cells (PSCs) have intensified the need for eco-friendly alternatives that have driven research into lead-free options such as (FA)2BiCuI6 and Cs2BiCuI6-based double perovskites. An extensive computational analysis and performance optimization are executed via SCAPS-1D simulations. The photovoltaic performance of (FA)2BiCuI6 and Cs2BiCuI6-based solar cells has been evaluated using different electron and hole transport layer combinations. In this work, the photovoltaic performance optimization has been simulated across different HTL (CBTS, CFTS, GO) and ETL (SnS2, In2S33, WS2) combinations in the proposed device design to optimize power conversion efficiency. According to simulations, the optimized FTO/WS2/Cs2BiCuI6/CBTS/Au architecture achieves a PCE of 27.57%, significantly higher than the 20.32% efficiency of the FTO/WS2/(FA)2BiCuI6/CBTS/Au design. The implementation of bandgap grading in absorber layers boosts cell efficiencies to 20.61% and 27.94% by suppressing interfacial recombination. The investigation has been further analyzed for several critical parameters, focusing on absorber defect concentrations, generation-recombination rates, and temperature effects. These findings have driven significant progress in eco-friendly double perovskite solar cells (PSCs), improving efficiency and paving the way for widespread adoption.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"74 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-10-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145229356","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

Determining the Potential of Maximum Entropy from Ab Initio Molecular Dynamics 从从头算分子动力学确定最大熵势

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-10-06 DOI: 10.1002/adts.202500958

Amanda S. Petersen, Thor K. Madsen, Theophilus K. Sarpey, Christian M. Schott, Elena L. Gubanova, Adrian V. Himmelreich, Aliaksandr S. Bandarenka, Jan Rossmeisl

{"title":"Determining the Potential of Maximum Entropy from Ab Initio Molecular Dynamics","authors":"Amanda S. Petersen, Thor K. Madsen, Theophilus K. Sarpey, Christian M. Schott, Elena L. Gubanova, Adrian V. Himmelreich, Aliaksandr S. Bandarenka, Jan Rossmeisl","doi":"10.1002/adts.202500958","DOIUrl":"https://doi.org/10.1002/adts.202500958","url":null,"abstract":"Understanding electrochemical interfaces at the atomic level is essential for optimizing catalytic performance in energy conversion and storage technologies. This study introduces a computational framework based on ab initio molecular dynamics (AIMD) simulations to predict the potential of maximum entropy (PME) a descriptor of electric double layer disorder and charge transfer efficiency. By integrating AIMD with the generalized computational hydrogen electrode, it is systematically investigated how electrolyte composition, cation identity, and pH effect the position of PME. The approach reproduces experimental shifts in PME for Au and Pt electrodes and provides unprecedented insights into the emergence of multiple PME values in mixed-cation systems. The findings challenge conventional models of electrolyte structuring by revealing the presence of multiple PME values within mixed-cation systems. This suggests a more complex interplay between cations, adsorbates, and interfacial disorder than previously assumed. The computational framework developed in this study provides a predictive tool for understanding these interactions, offering new strategies for tuning electrocatalytic activity.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"32 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-10-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145229357","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

Thermal Stress Buffering of Flexible Thin‐Film Solar Cells Based on Machine Learning 基于机器学习的柔性薄膜太阳能电池热应力缓冲

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-10-06 DOI: 10.1002/adts.202501554

Jiahao Yuan, Chunhao Shi, Zhichao Huang, Yang Gao, Min Wu, Min Qian, Yabin Yan

{"title":"Thermal Stress Buffering of Flexible Thin‐Film Solar Cells Based on Machine Learning","authors":"Jiahao Yuan, Chunhao Shi, Zhichao Huang, Yang Gao, Min Wu, Min Qian, Yabin Yan","doi":"10.1002/adts.202501554","DOIUrl":"https://doi.org/10.1002/adts.202501554","url":null,"abstract":"This study primarily focuses on the design of a thermal buffer layer for flexible GaAs‐based thin‐film solar cells. By employing Abaqus thermodynamic cell array modeling, the investigation prioritizes the thermal Mises stress between the encapsulation layer and GaAs cell layer, where it is most critical. Through computational analysis of the thermal buffer layer, key parameters including the coefficients of thermal expansion (CTE) of the buffer material, the elastic modulus (E), and buffer layer thickness are identified as the principal factors effectively influencing thermal stress mitigation. Furthermore, a double gradient buffer layer is implemented to alleviate thermal mismatch, supported by extreme gradient boosting and an interpretive algorithm to determine CTE value of the second buffer layer as the most dominant factor. The thermal stress reduction predicted by the genetic algorithm (GA) is validated against the pre‐established simulation model in Abaqus. Subsequently, the material database is employed to identify similar optimized material combinations for investigation at other temperature points. This research provides valuable insights for the design of thermal buffer layers for solar cells.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"257 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-10-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145228781","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