Advanced Theory and Simulations最新文献

{"title":"Numerical Analysis and Artificial Neural Networks for Solving Nonlinear Tuberculosis Model in SEITR Framework","authors":"N. Jeeva, K. M. Dharmalingam","doi":"10.1002/adts.202401287","DOIUrl":"https://doi.org/10.1002/adts.202401287","url":null,"abstract":"This study investigates an epidemiological model of tuberculosis dynamics by classifying the total population into five distinct compartments: susceptible, exposed, infected, treated, and recovered. To solve the system of nonlinear differential equations and obtain approximate solutions for the <span data-altimg=\"/cms/asset/b2e4348d-103a-4955-b89b-15f6540438a1/adts202401287-math-0001.png\"></span><mjx-container ctxtmenu_counter=\"1\" ctxtmenu_oldtabindex=\"1\" jax=\"CHTML\" role=\"application\" sre-explorer- style=\"font-size: 103%; position: relative;\" tabindex=\"0\"><mjx-math aria-hidden=\"true\" location=\"graphic/adts202401287-math-0001.png\"><mjx-semantics><mjx-mrow data-semantic-annotation=\"clearspeak:unit\" data-semantic-children=\"0,1,2,3,4\" data-semantic-content=\"5,6,7,8\" data-semantic- data-semantic-role=\"implicit\" data-semantic-speech=\"upper S upper E upper I upper T upper R\" data-semantic-type=\"infixop\"><mjx-mi data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"italic\" data-semantic- data-semantic-parent=\"9\" data-semantic-role=\"latinletter\" data-semantic-type=\"identifier\"><mjx-c></mjx-c></mjx-mi><mjx-mo data-semantic-added=\"true\" data-semantic- data-semantic-operator=\"infixop,⁢\" data-semantic-parent=\"9\" data-semantic-role=\"multiplication\" data-semantic-type=\"operator\" style=\"margin-left: 0.056em; margin-right: 0.056em;\"><mjx-c></mjx-c></mjx-mo><mjx-mi data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"italic\" data-semantic- data-semantic-parent=\"9\" data-semantic-role=\"latinletter\" data-semantic-type=\"identifier\"><mjx-c></mjx-c></mjx-mi><mjx-mo data-semantic-added=\"true\" data-semantic- data-semantic-operator=\"infixop,⁢\" data-semantic-parent=\"9\" data-semantic-role=\"multiplication\" data-semantic-type=\"operator\" style=\"margin-left: 0.056em; margin-right: 0.056em;\"><mjx-c></mjx-c></mjx-mo><mjx-mi data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"italic\" data-semantic- data-semantic-parent=\"9\" data-semantic-role=\"latinletter\" data-semantic-type=\"identifier\"><mjx-c></mjx-c></mjx-mi><mjx-mo data-semantic-added=\"true\" data-semantic- data-semantic-operator=\"infixop,⁢\" data-semantic-parent=\"9\" data-semantic-role=\"multiplication\" data-semantic-type=\"operator\" style=\"margin-left: 0.056em; margin-right: 0.056em;\"><mjx-c></mjx-c></mjx-mo><mjx-mi data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"italic\" data-semantic- data-semantic-parent=\"9\" data-semantic-role=\"latinletter\" data-semantic-type=\"identifier\"><mjx-c></mjx-c></mjx-mi><mjx-mo data-semantic-added=\"true\" data-semantic- data-semantic-operator=\"infixop,⁢\" data-semantic-parent=\"9\" data-semantic-role=\"multiplication\" data-semantic-type=\"operator\" style=\"margin-left: 0.056em; margin-right: 0.056em;\"><mjx-c></mjx-c></mjx-mo><mjx-mi data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"italic\" data-semantic- data-semantic-parent=\"9\" data-semantic-role=\"latinletter\" data-semantic-type=\"identifier\"><mjx-c></mjx-c></mjx-mi></mjx-mrow></mjx-semantics>","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"35 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143417484","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":"Rolling Bearing Fault Diagnosis Based on 2D CNN and Hybrid Kernel Fuzzy SVM","authors":"Qingbao Zhang, Zhe Ju","doi":"10.1002/adts.202400793","DOIUrl":"https://doi.org/10.1002/adts.202400793","url":null,"abstract":"Addressing the issues of poor anti-noise performance and insufficient mining of fault information in vibration signals in traditional fault diagnosis methods, a network structure algorithm (2DCNN-HKFSVM) based on the 2D convolutional neural network (CNN) and the hybrid kernel fuzzy support vector machine (HKFSVM) is proposed. First, the original bearing vibration signals are converted into 2D grayscale images; then, these grayscale images are used as inputs to the 2D convolutional neural network for feature extraction and dimensionality reduction; finally, the obtained feature vectors are passed to the hybrid kernel fuzzy support vector machine for fault detection. Compared with the support vector machine (SVM), the fuzzy support vector machine (FSVM) assigns different weights to different bearing fault samples through the fuzzy membership function, thereby reducing the impact of noise on the classification results. Furthermore, the hybrid kernel function combined according to Mercer's theorem enables the FSVM to take both global and local fitting into account, further improving the classification performance of the FSVM. Compared with some existing fault diagnosis models that combine CNN with machine learning algorithms such as SVM and random forests (RF), 2DCNN-HKFSVM exhibits better generalization ability and anti-noise performance.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"85 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143417485","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 Study of TiS2/Graphene Heterojunction as Cathode Material for Sodium–Sulfur Batteries","authors":"Pan Long, Yunxin Zheng, Jianrong Xiao, Zhiyong Wang","doi":"10.1002/adts.202401100","DOIUrl":"https://doi.org/10.1002/adts.202401100","url":null,"abstract":"Rechargeable batteries are an indispensable part of the development of environmental sustainability, high capacity and excellent conductivity are essential for optimal energy storage. Sodium–sulfur (Na─S) batteries are recognized as promising options for stationary energy storage solutions, which can be attributed to their high theoretical energy density and cost advantages. Additionally, 2D XS₂@graphene heterojunction is considered an excellent host material for batteries. Using the first-principles calculations, a novel 2D TiS₂/graphene heterojunction have been theoretically investigated as an anchoring material for sodium–sulfur batteries to mitigate the shuttle effect. First, the composite structure is created by depositing a TiS₂ layer onto a single layer of graphene retains its inherent metallic character. Furthermore, the calculated results show that the TiS₂/graphene heterojunction exhibits adsorption energy of 1.3 eV for long-chain sodium polysulfides while maintaining its metallic properties, effectively anchoring polysulfides and inhibiting the shuttle effect. Moreover, a low diffusion barrier (0.31 eV) for Na ion diffusion shows that this heterojunction can enhance electrochemical processes. TiS₂/graphene heterojunction may be the candidate for ideal anchoring materials in sodium–sulfur batteries.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"102 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143401962","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":"Electro-Thermal Response of Thin Film Heaters Based on Embedded Periodic Metallic Mesh","authors":"Dimitrios Charaklias, Dayuan Qiang, Robert Dorey, Iman Mohagheghian","doi":"10.1002/adts.202401225","DOIUrl":"https://doi.org/10.1002/adts.202401225","url":null,"abstract":"Here, the electro-thermal response of thin film heaters is investigated for a wide range of periodic metallic mesh topologies. The aim of this study is to systematically investigate the effect of topology, in particular node connectivity, on the response of these networks. The study first defines the design space by deriving analytical expressions for geometrical dependencies and permissible parameters for each geometry Closed-formed analytical expressions are developed subsequently to calculate the network resistance considering junction area compensation. Finally, transient coupled electro-thermal finite element modelling (FEM) is performed across multiple topologies using automated geometry generation, meshing, analysis, and post-processing. The analytical expressions, incorporating junction area compensation, can quickly and accurately predict the resistance of the networks. Network topology significantly impacts the resistance, demonstrating variations of up to three times over the range investigated, when compared on the same fill factor basis. Higher resistance results in a faster response time when the current density is fixed. For the same power input, however, the response time is much more similar, though spatial temperature variation remain significant. These findings provide valuable insights for designing faster, more energy-efficient thin film heaters applicable to electronic displays, wearable technologies, energy systems, optics, photonics, and multifunctional devices.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"16 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143401540","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 Study on Introducing Fluorine Doping and Sulfur Vacancy into MoS2 for Advanced Lithium Storage","authors":"Zhiling Xu, Yanbing Liao, Kaihui Lin, Jiayi Guan, Yuda Lin, Liting Qiu","doi":"10.1002/adts.202401101","DOIUrl":"https://doi.org/10.1002/adts.202401101","url":null,"abstract":"MoS₂, a potential anode material for lithium ion batteries (LIBs), boasts high specific capacity, a unique layered structure, and large interlayer spacing, but struggles with poor conductivity and volume effect. Starting from improving the intrinsic electronic conductivity of MoS₂, this study innovatively introduces F-doping and sulfur vacancies into MoS₂ crystals to form F-MoS_2-x crystals, and investigates its structural features and LIBs applications through first-principle calculations. The rationality and stability of F-MoS_2−x are calculated by phonon spectra. The density of states calculations reveals that F-doping and sulfur vacancies effectively alter MoS₂'s electronic state, reducing its intrinsic band-gap and confirming F-MoS_2-x's superior electronic conductivity theoretically. They also significantly decrease lithium-ion diffusion resistance on F-MoS_2-x's surface, potentially enabling high-rate performance. Besides, the calculation of adsorption energy and differential charge density reveals strong adsorption between F-MoS_2-x and lithium ions, which favors long-term cycle stability. Notably, with each F-MoS_2-x molecule storing up to 4.5 Li, corresponding to a theoretical capacity of 769 mAh g⁻¹, higher than MoS₂'s 670 mAh g⁻¹. This study provides a meaningful reference value for the modification of MoS₂.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"63 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143401539","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":"Density of States and Binding Energy Informatics for Exploring Early Disease Detection in MOF-Metal Oxide Chemiresistive Sensors","authors":"Maryam Nurhuda, Ken-ichi Otake, Susumu Kitagawa, Daniel M. Packwood","doi":"10.1002/adts.202401404","DOIUrl":"https://doi.org/10.1002/adts.202401404","url":null,"abstract":"Human breath contains over 3000 volatile organic compounds, abnormal concentrations of which can indicate the presence of certain diseases. Recently, metal–organic framework (MOF)-metal oxide composite materials have been explored for chemiresistive sensor applications, however their ability to detect breath compounds associated with specific diseases remains unknown. In this work, a new high-throughput computational protocol for evaluating the sensing ability of MOF-metal oxide toward small organic compounds is presented. This protocol uses a cluster-based method for accelerated structure relaxation, and a combination of binding energies and density-of-states analysis to evaluate sensing ability, the latter measured using Wasserstein distances. This protocol is applied to the case of the MOF-metal oxide composite material NM125-TiO₂ and is shown to be consistent with previously reported experimental results for this system. The sensing ability of NM125-TiO₂ for over 100 human-breath compounds spanning 13 different diseases is examined. Statistical inference is then used to identify diseases which subsequent experimental efforts should focus on. Overall, this work provides new tools for computational sensor research, while also illustrating how computational materials science can be integrated into the field of preventative medicine.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"28 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-02-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143393284","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":"When Two Becomes Three: Predicting Stable Ternary Boron-Based Compounds by Populating Unique Lattice Sites in Binary Prototype Structures","authors":"Adam Carlsson, Johanna Rosen, Martin Dahlqvist","doi":"10.1002/adts.202400759","DOIUrl":"https://doi.org/10.1002/adts.202400759","url":null,"abstract":"Boron-based materials are known for their excellent mechanical properties and structural versatility. However, the discovery of such novel materials is often hindered by challenging synthesis procedures, such as high temperature and pressure, which is why theoretical guidance can be used to identify candidates most promising for synthesis. In this study, new chemical phase spaces are explored utilizing the Materials Project database. 16 boron-based binary prototype structures are identified, each featuring two unique non-boron lattice sites. These sites are subsequently populated with elements from Groups 2 to 14 and expanded into 27 552 ternary compounds. Phase stability assessments identify 166 stable ternary compounds, 155 of which are mechanically stable. Analysis reveals a strong correlation between boron concentration and mechanical properties, with boron-rich compounds exhibiting higher Vickers hardness and improving shear and Young's moduli. Notably, multiple ternary compounds demonstrate significant mechanical property enhancements over their binary counterparts, with some showing Young's modulus improvements of up to 50%. These findings exemplify a pathway for designing novel boron-based materials with exceptional mechanical characteristics.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"33 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-02-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143393283","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":"Bio-Inspired Advanced Warehouse System for Data Handling and Management","authors":"Sohit Reddy Kalluru, Prasanna Kumar Reddy Gurijala, Venkata Obula Reddy Puli, Lohit Reddy Kalluru","doi":"10.1002/adts.202400980","DOIUrl":"https://doi.org/10.1002/adts.202400980","url":null,"abstract":"Big data analytics involves gathering data in a variety of forms and sources cleaning it up, customizing it, and then loading it into a data warehouse. Transformation algorithms are required for processing but this raises computation costs because it is stored across all locations in the data warehouse and has redundancy issues. Therefore, Extract, Transform, Load (ETL) is crucial to extract the data from various sources, transform it to meet analytical needs, and load it into a data warehouse. Hence, a novel Chimp-based K-means Tabu Warehouse System (CbKTWS) is proposed to handle large data in an ETL process based on cloud architecture. The key novelty of this work is managing the data resources in the data warehouse system with the help of chimp fitness. Moreover, the data is extracted using the chimp optimization's searching function and significant dimensional elimination of the information is executed by employing the habits created by a chimp optimizer during the transformation phase of the ETL process. Finally, the taboo search with the k-means technique is used to create efficient data with a variety of nodes. Ultimately, the effectiveness of the suggested approach is assessed and contrasted with the earlier approaches using metrics like error, data accuracy, and processing time.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"78 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-02-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143385820","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":"Theoretical Optimization and Comparison of (FA)2BiCuI6 and Cs2AgBi0.75Sb0.25Br6 Based Double Perovskite Solar Cells","authors":"Ashish D. Rana, Kshitij Bhargava","doi":"10.1002/adts.202400973","DOIUrl":"https://doi.org/10.1002/adts.202400973","url":null,"abstract":"To overcome the issue of toxicity in lead (Pb) based perovskite solar cells, this work investigates, optimizes, and compares the performance of solar photovoltaic cells based on two different promising Pb-free double perovskite absorber materials viz. (FA)₂BiCuI₆ and Cs₂AgBi_0.75Sb_0.25Br₆. The optoelectronic properties of these materials indicate high absorption coefficient with minimum reflection coefficients, making them appropriate for photon absorption. The performance of (FA)₂BiCuI₆ and Cs₂AgBi_0.75Sb_0.25Br₆ based modeled cells are examined for several combinations of electron and hole transport materials using SCAPS-1D and the optimized power conversion efficiency (PCE) of 14.3% and 11.1% are achieved by simulating the architectures FTO/SnO₂/(FA)₂BiCuI₆/Cu₂O/Au and FTO/SnO₂/Cs₂AgBi_0.75Sb_0.25Br₆/Cu₂O/Au, respectively. Further, this work employs the bandgap grading scheme to enhance their PCEs. The efficiency of cells further improves to 14.8% and 12.2% credited to the reduction in interfacial recombination with bandgap graded absorber layers. Moreover, the comparative investigations are also done in terms of absorber layer defect density and working temperature. The findings provide valuable insights into designing of highly efficient Pb-free double perovskite solar cells as the promising alternative to conventional Pb based halide perovskite photovoltaic cells.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"55 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-02-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143371603","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":"Synergistic Enhancement of Carrier Dynamics in Eco-Friendly Perovskite Solar Cells through Fluorinated Iodide Additive-Induced Crystallographic and Interface Modifications","authors":"Utpal Kumar, Poonam Subudhi, Deepak Punetha","doi":"10.1002/adts.202401268","DOIUrl":"https://doi.org/10.1002/adts.202401268","url":null,"abstract":"This study explores advancements in tin (Sn)-based perovskite solar cells (PSCs), which face challenges compared to lead-based PSCs due to rapid crystallization kinetics and high defect densities in Sn perovskite films. To address these limitations, a synergistic strategy involving benzylamine and fluorine incorporation is employed to enhance device performance. Perovskite materials such as fluorobenzylammonium iodide (FBZAI), 2-fluorophenylethylammonium iodide (2-FPEAI), and 4-fluorooctylammonium iodide (FOEI) engineered formamidinium tin iodide (FASnI₃) are evaluated. Key photovoltaic parameters, including fill factor (FF), open-circuit voltage (Voc), short-circuit current density (Jsc), and power conversion efficiency (PCE), are analyzed. Comprehensive investigations examine the impact of absorber layer thickness, defect density, bandgap tuning, temperature, and doping concentration. The 2-FPEAI-based device with spiro-OMeTAD (2,2′,7,7′-tetrakis(N,N-di-p-methoxyphenylamino)-9,9'-spirobifluorene)/2-FPEAI/C60 additives achieved a PCE of 14.65%, FF of 60.19%, Jsc of 24.325 mA/cm², and Voc of 1.0005 V. FOEI-based devices with CuI (copper iodide)/FOEI/C60 delivered a PCE of 18.51%, FF of 75.33%, Jsc of 27.31 mA/cm², and Voc of 0.899 V, while FBZAI devices showed a PCE of 16.13%, FF of 66.28%, Jsc of 26.47 mA/cm², and Voc of 0.8925 V. These findings highlight the potential of lead-free PSCs for sustainable, high-performance photovoltaic applications.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"15 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-02-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143371607","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}