Advanced Theory and Simulations最新文献_第3页

Unraveling the Stability Mechanism of Ru‐Based High‐Entropy Oxides for Oxygen Evolution Reactions by the First‐Principles Method 用第一性原理法揭示Ru基高熵氧化物在析氧反应中的稳定性机制

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-05-15 DOI: 10.1002/adts.202500218

Zhizhao Zhang, Jice Li, Hui Liu, Jiaxing Wang, Limin Liang, Ying Li

引用次数: 0

Phosphole Substitution for Enhanced Power Conversion Efficiencies in Organic Solar Cells 磷孔替代提高有机太阳能电池的功率转换效率

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-05-13 DOI: 10.1002/adts.202500421

Khushboo Bhardwaj, Pramod K. Verma, Sharma S. R. K. C. Yamijala

{"title":"Phosphole Substitution for Enhanced Power Conversion Efficiencies in Organic Solar Cells","authors":"Khushboo Bhardwaj, Pramod K. Verma, Sharma S. R. K. C. Yamijala","doi":"10.1002/adts.202500421","DOIUrl":"https://doi.org/10.1002/adts.202500421","url":null,"abstract":"The power conversion efficiencies (PCEs) of organic solar cells (OSCs) have recently improved from 10% to ≈20% with non‐fullerene acceptors (NFAs) like “Y6.” To further enhance PCEs for commercial viability, modifications are explored to Y6 by replacing pyrrole units with phospholes, leveraging their lower‐lying lowest unoccupied molecular orbitals (LUMOs) for better electron‐accepting ability. Additionally, terminal fluorine atoms are replaced with electron‐withdrawing groups (EWGs) such as Cl, CF₃, and NO₂, and substituted thiophene units with selenophenes. Using density functional theory (DFT) and time‐dependent functional theory (TDDFT), 13 NFAs are studied, evaluating their optoelectronic properties, including short‐circuit current density (JSC), open‐circuit voltage (VOC), and absorption spectra. Modifications led to red‐shifted absorption, improved JSC, and relatively stable VOC values. The PM6/Y6‐P‐Cl system exhibits the highest PCE of 18.46%. This study highlights the potential for further improving Y6‐based OSCs, advancing solar energy efficiency (SDG 7), and contributing to clean energy solutions (SDG 13).","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"98 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-05-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143933423","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

Stepwise Extracting Size Distribution Calculation (SESDC) Method for SAXS Dilute Polydisperse Spherical Systems SAXS稀多分散球形体系的逐步提取粒度分布计算方法

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-05-13 DOI: 10.1002/adts.202500323

Rongchao Chen, Jianhua He

引用次数: 0

Effect of Metallic and Ceramic Coatings on Structural Behavior of Heavy‐Duty V8 Engine Using Finite Element Analysis 金属和陶瓷涂层对重型V8发动机结构性能影响的有限元分析

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-05-13 DOI: 10.1002/adts.202500151

Hafsa Khan, Fatima Tu Zahra, Syed Masood Arif Bukhari, Naveed Husnain, Muhammad Farooq Zaman, Hassan Raza, Muhammad Tuoqeer Anwar, Ammar Tariq, Farrukh Arsalan Siddiqui, Wasif Ahmed

{"title":"Effect of Metallic and Ceramic Coatings on Structural Behavior of Heavy‐Duty V8 Engine Using Finite Element Analysis","authors":"Hafsa Khan, Fatima Tu Zahra, Syed Masood Arif Bukhari, Naveed Husnain, Muhammad Farooq Zaman, Hassan Raza, Muhammad Tuoqeer Anwar, Ammar Tariq, Farrukh Arsalan Siddiqui, Wasif Ahmed","doi":"10.1002/adts.202500151","DOIUrl":"https://doi.org/10.1002/adts.202500151","url":null,"abstract":"This research aims to compare the effects of material coatings on the structural behavior of a V8 engine block to identify the most suitable coating material that can enhance structural integrity and functionality under different pressures. SolidWorks 20.0 is used for designing V8 engine block, and ANSYS Workbench 19.0 for coating simulations. Six coating materials are selected including Zirconia (ZrO2), Alumina (Al2O5), Tungsten Carbide (WC), Nickel (Ni), Silicon Nitride (Si3N4) and Silicon Carbide (SiC). These coatings are applied to the interior surface of the engine cylinders, with a thickness of 0.4 mm. The performance of each coating material is analyzed under three different pressure conditions, 6.90, 8.27, and 9.65 MPa. The results yielded that Tungsten Carbide is the optimal material for coating a V8 engine when used with the base material of Aluminium, as it displayed the lowest values of deformation, stress, and strain. As a result, the structural behavior is improved by 30% as compared to the base material. Moreover, the factor of safety exhibit a significant increase. Based on the results, the Tungsten Carbide coating can significantly reduce stress levels and increase the safety factor, thereby potentially improving the durability and performance of the V8 engine block.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"230 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-05-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143933441","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

Tailoring the Bandgap of Doped GaS Nanosheets for Optoelectronic, Spintronic, and Sustainable Energy Applications 为光电、自旋电子和可持续能源应用量身定制掺杂气体纳米片的带隙

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-05-13 DOI: 10.1002/adts.202500322

Mohamed M. Fadlallah, Safwat Abdel‐Azeim

{"title":"Tailoring the Bandgap of Doped GaS Nanosheets for Optoelectronic, Spintronic, and Sustainable Energy Applications","authors":"Mohamed M. Fadlallah, Safwat Abdel‐Azeim","doi":"10.1002/adts.202500322","DOIUrl":"https://doi.org/10.1002/adts.202500322","url":null,"abstract":"Gallium sulfide (GaS) sheet encounters obstacles in electronic and photocatalytic applications due to its large bandgap of 3.6 eV. To boost up the applicability of GaS sheets, the effects of substitutional mono metal and nonmetal dopants (3d transition metals, Ge, As, Se, In, Sn, Sb) at the Ga‐site on their chemical stability, photocatalytic behavior, and physical properties such as electronic, magnetic, and optical characteristics are investigated, using hybrid density functional theory. Results reveal that the majority of the doped GaS (MD‐GaS) exhibit thermodynamic stability. The magnetic properties of MD‐GaS nanosheets change with doping for MD = Ti, V, Cr, Mn, Fe, Ni, Co, Zn, and Se, transforming the sheets into diluted magnetic semiconductors. In contrast, doping with Sc, Cu, As, In, and Sb retains the semiconductor properties of the pristine sheet. Ge‐ and Sn‐doped GaS nanosheets show potential for 2D spintronic applications. While many dopants enhance visible light absorption, they introduce mid‐gap states or unfavorable valence band edges, making them less suitable for photocatalysis. However, As‐ and Sb‐doped GaS are promising sheets for photocatalytic Co2 reduction and water splitting under visible light making it a potential material for clean fuel production.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"35 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-05-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143933422","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

Predicting Fiber Length Characteristics of Recycled Cotton and Cellulose Fiber Blends Using Machine Learning Models 利用机器学习模型预测再生棉和纤维素纤维混纺的纤维长度特性

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-05-12 DOI: 10.1002/adts.202500086

Tuser Tirtha Biswas, Michael Will, Nawar Kadi

{"title":"Predicting Fiber Length Characteristics of Recycled Cotton and Cellulose Fiber Blends Using Machine Learning Models","authors":"Tuser Tirtha Biswas, Michael Will, Nawar Kadi","doi":"10.1002/adts.202500086","DOIUrl":"https://doi.org/10.1002/adts.202500086","url":null,"abstract":"As the textile industry faces growing challenges related to sustainability, recycled fiber blending for making new yarns has emerged as a key area for reducing environmental impacts. This study aims to investigate the role of fiber length features in predicting the quality of blended yarns, particularly focusing on natural-based fiber blends such as recycled cotton (ReCo) and Lyocell. Machine learning models, including Random Forest, Gradient Boosting, and Support Vector Regression, alongside linear and polynomial regressions, are used to predict fiber properties based on empirical data. The results show fiber length features from the Staple Diagram and Fibrogram as the most significant factors. Hyperparameter tuning has enhanced model accuracy, especially for Random Forest and Gradient Boosting, showing significant reductions in error metrics. Cross-validation is performed to ensure the reliability of the models and prevent overfitting during the predictive analysis of fiber length features. Shapley Additive Explanations (SHAP) analysis reveals that specific fiber length ranges have the most influence on model predictions, highlighting their importance in optimizing blended yarn properties. These findings contribute to advancing sustainable textile production through data-driven approaches and textile fiber blend optimization.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"26 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143933212","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. 5/2025) 发行信息（Adv. Theory Simul. 5/2025）

IF 2.9 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-05-12 DOI: 10.1002/adts.202570010

引用次数: 0

Reinforcement Learning Approach to Advance Non-Fullerene Acceptor-Based Semi-Transparent Organic Solar Cell 基于非富勒烯受体的半透明有机太阳能电池的强化学习方法

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-05-12 DOI: 10.1002/adts.202500334

Erman Cokduygulular, Muhammed Yusuf Aykut, Caglar Cetinkaya

{"title":"Reinforcement Learning Approach to Advance Non-Fullerene Acceptor-Based Semi-Transparent Organic Solar Cell","authors":"Erman Cokduygulular, Muhammed Yusuf Aykut, Caglar Cetinkaya","doi":"10.1002/adts.202500334","DOIUrl":"https://doi.org/10.1002/adts.202500334","url":null,"abstract":"This study uses deep Q-learning reinforcement learning to introduce a novel optimization framework for semi-transparent organic solar cells (ST-OSCs). This approach integrates the Transfer Matrix Method with artificial intelligence to streamline design processes by addressing the dual challenge of achieving high visible light transparency and efficient photovoltaic performance. The research focuses on PBDB-T:ITIC-based active layers coupled with asymmetrical dielectric-metal-dielectric transparent contacts, optimizing layer thicknesses and material properties. The deep Q-learning algorithm efficiently navigates the complex design space, achieving a maximum average visible transmittance of 48.97% while maintaining strong photo-current density. This optimization balances transparency and absorption, which are critical for ST-OSCs, by reducing reflection losses and enhancing photon management. The study demonstrates the effectiveness of reinforcement learning in handling intricate multi-layer ST-OSCs, surpassing traditional optimization techniques. Results highlight the potential of adaptive learning algorithms in identifying high-performance material configurations, minimizing computational costs, and ensuring precision. This work underscores the transformative role of AI in renewable energy technologies, offering scalable, sustainable solutions to modern energy challenges. By advancing the integration of artificial intelligence and material science, this study opens new pathways for optimizing renewable energy technologies and improving the performance of optoelectronic devices.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"51 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143933247","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

An Analysis of Elusive Relationships in Floating Zone Growth Using Data Mining Techniques (Adv. Theory Simul. 5/2025) 利用数据挖掘技术分析浮动区增长中难以捉摸的关系（Adv. Theory Simul. 5/2025）

IF 2.9 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-05-12 DOI: 10.1002/adts.202570009

Lucas Vieira, Robert Menzel, Martin Holena, Natasha Dropka

引用次数: 0

Ab Initio Study of the Electronic, Thermodynamic, Thermoelectric, and Optical Properties of HfSeS in the (100), (110), and (111) Crystallographic Directions （100）、（110）和（111）晶体学方向上hfse的电子、热力学、热电和光学性质的从头算研究

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-05-12 DOI: 10.1002/adts.202500072

S. Dahri, A. Jabar, L. Bahmad, L. B. Drissi, R. Ahl Laamara

{"title":"Ab Initio Study of the Electronic, Thermodynamic, Thermoelectric, and Optical Properties of HfSeS in the (100), (110), and (111) Crystallographic Directions","authors":"S. Dahri, A. Jabar, L. Bahmad, L. B. Drissi, R. Ahl Laamara","doi":"10.1002/adts.202500072","DOIUrl":"https://doi.org/10.1002/adts.202500072","url":null,"abstract":"In this article, the results of theoretical calculations are presented on the structural, electronic, thermodynamic, thermoelectric, and optical properties of the compound HfSeS grown in the (100), (110), and (111) crystallographic directions. These properties are studied with the aid of calculations based on density functional theory, using the Generalized Gradient Approximation (GGA) approximation and spin‐orbit coupling (SOC). These electronic calculations reveal that HfSeS exhibits an indirect band gap of the M‐Γ type for all directions, with strong alignment between the results obtained employing the GGA and SOC approaches. For the study of optical properties, pressure is applied to better understand the properties of the material under various conditions. The thermodynamic properties of HfSeS are calculated, including heat capacities, thermal expansion, Debye temperature, and entropy, under elevated pressures and temperatures. These calculations are performed using the quasi‐harmonic Debye model integrated into the Gibbs2 code, and the results are analyzed in detail to better understand the thermodynamic properties of the material under various conditions. Finally, the thermoelectric properties such as the Seebeck coefficient and the electronic thermal conductivity are analyzed.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"3 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143933425","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