Advanced Theory and Simulations最新文献

{"title":"Theoretical Sagacity of an Efficient Cu2ZnGeSe4-Based Thin Film Solar Cell and Photodetector","authors":"Md. Choyon Islam, Md. Alamin Hossain Pappu, Tanvir Ahmed, Jaker Hossain","doi":"10.1002/adts.202401272","DOIUrl":"https://doi.org/10.1002/adts.202401272","url":null,"abstract":"Copper zinc germanium selenide (Cu₂ZnGeSe₄) based dual-heterojunction (DH) photovoltaic (PV) and photodetector (PD) devices are probed mathematically by solar cell capacitance simulator (SCAPS-1D), where CdS and ZnTe are employed as the buffer and back surface field (BSF). The research initially aimed to optimize both the solar cell and photodetector performance by systematically adjusting crucial physical parameters such as breath, carrier dopant level, and flaw concentration defects within each energetic layer. Under optimized conditions, the suggested photonic device achieves an incredible power conversion efficiency (PCE) of 31.06% alongside an open circuit voltage (<i>V</i>_OC) of 1.16 V, short circuit current (<i>J</i>_SC) of 30.70 mA cm⁻², and fill factor (FF) is 87.52%, responsivity (R) 0.58 A W⁻¹ and detectivity (D^*) 8.28 × 10¹⁷ Jones. ZnTe plays a vital role in this structure, which built a barrier at the Cu₂ZnGeSe₄/ZnTe heterojunction interface and contributes to the reduced surface recombination velocity. The results suggest promising prospects for future manufacturing of high-performance Cu₂ZnGeSe₄-based solar cells and photodetector.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"33 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-05-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144130206","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":"Novel Insights into Strain-Driven Modifications in Electronic, Optical, and Charge Distribution Properties of Janus γ-Si2XY (X/Y = S, Se, Te) Monolayers","authors":"Yesim Mogulkoc, Yasin Zengin, Gozde Enekci","doi":"10.1002/adts.202500433","DOIUrl":"https://doi.org/10.1002/adts.202500433","url":null,"abstract":"The exploration of 2D materials has progressed rapidly, resulting in notable advancements across a range of technological domains, including nanoelectronics, photonics, and thermoelectric devices. These materials are distinguished by their exceptional structural and electronic properties, which confer numerous advantages over their 3D counterparts. While initial research is primarily focused on graphene, the discovery of new polymorphic structures has significantly expanded the scope of 2D materials, introducing novel compounds such as transition metal dichalcogenides (TMDs), boron nitride, and phosphorene. This study focuses on the analysis of the structural, electronic, and optical properties of the monolayers of γ-Si₂XY (X/Y = S, Se, Te), with an emphasis on understanding their behavior under strain and the novel physical phenomena induced by asymmetric Janus structures. The findings contribute to a broader understanding and optimization of 2D materials, enhancing their potential for future technological applications.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"144 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-05-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144122486","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":"Insights into the Interactions Between Monolayer‐Protected Metal Nanoclusters and Amyloid‐β Fibrils","authors":"Soumya Mondal, Tarak Karmakar","doi":"10.1002/adts.202500613","DOIUrl":"https://doi.org/10.1002/adts.202500613","url":null,"abstract":"Monolayer‐protected atomically precise metal nanoclusters (MPCs) have attracted significant attention from the scientific community because of their unique structural and physicochemical properties. In addition to their diverse applications in bioimaging and biosensing, water‐soluble MPCs have shown promise as nanotherapeutics. However, in‐depth knowledge of how MPCs act as therapeutic agents remained unexplored. In this work, the inhibition mechanism of amyloid fibril growth by atomically precise gold nanoclusters functionalized with positively charged ligands, 8‐MTA (mercaptooctyltrimethylammonium) and polyphenol‐based ligands, ‐alkyl derivative of epigallocatechin‐3‐gallate (EGCG) is investigated using extensive all‐atom molecular dynamics simulations. The simulations reveal that ligand‐coated small gold nanoclusters bind to different external sides of an amyloid fibril and stipulate its secondary structure content. Non‐covalent interactions such as electrostatic, van der Waals, –, and hydrogen bonding interactions help bind the nanoclusters in the various regions of amyloid fibril and thereby exert conformational changes on the peptides in the fibril. The pertinent atomistic insights obtained from this work will spur the design of ligand‐functionalized nanoclusters as nanodrugs that can potentially inhibit amyloid fibril growth connected to Alzheimer's and other neurodegenerative diseases.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"26 10 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-05-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144113679","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 Ferroelectricity in 2D Materials: Intralayer and Interlayer Engineering for Enhanced Photocatalysis","authors":"Tianqi Zhang, Zhipeng Yu, Joao Cunha, Najeeb Lashari, Ihsan Çaha, Zhaohui Hou, Hong Yin","doi":"10.1002/adts.202500284","DOIUrl":"https://doi.org/10.1002/adts.202500284","url":null,"abstract":"Ferroelectric materials exhibit inherent polarization characteristics that render them viable options for improving photocatalytic performance via efficient charge carrier separation. Nonetheless, the majority of two dimensional (2D) materials exhibit an absence of ferroelectric properties owing to their elevated symmetry, which presents obstacles for their utilization in photocatalysis. This study presents two novel strategies for inducing ferroelectricity in 2D materials: intralayer polarization, accomplished by substituting phosphorus atoms in black phosphorus (BP) with elements like nitrogen (N), arsenic (As), or antimony (Sb); and interlayer polarization, realized through a controlled heterostructure design. Density functional theory (DFT) simulations indicate that these tailored materials demonstrate markedly diminished overpotentials for the oxygen evolution reaction (OER) and carbon dioxide reduction reaction (CO₂RR), with values as low as 1.04 and 1.12 eV, respectively. The materials exhibit competitive Gibbs free energy profiles for the hydrogen evolution process (HER), highlighting their adaptability. The findings provide a framework for utilizing intralayer and interlayer engineering to improve the ferroelectric characteristics of 2D materials, facilitating advanced applications in photocatalysis and renewable energy conversion.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"55 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144104318","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":"Design, Simulation, and Fabrication of High-Performance Metamaterial Absorber for EMI Mitigation and THz NDT/Imaging Applications: A Shape-Preserved GHz-to-THz Transition Approach","authors":"Ahmet Teber","doi":"10.1002/adts.202500329","DOIUrl":"https://doi.org/10.1002/adts.202500329","url":null,"abstract":"A metamaterial absorber (MMA) designed for the 5G FR2/mmWave bands (24.25–24.45 and 24.75–25.25 GHz) is simulated with CST Studio Suite and fabricated using laser and wet etching techniques. Absorption measurements are performed using horn antennas in conjunction with a vector network analyzer (VNA). The absorber achieves &gt;95.8% absorption under normal incidence for Mode-1, while it exceeds 90% for Mode-2 in the 24.75–25.20 GHz. The simulation results are validated through an electrical equivalent circuit model and experimental data. This absorber presents a promising solution for electromagnetic interference (EMI) reduction and shielding applications. The same structure, scaled from mm to µm without shape alteration, achieved over 90% absorption in the terahertz (THz) region (24–26 THz), particularly in the 24–25.12 THz range. The THz region, known as the “THz gap”, presents challenges due to limited THz sources and detectors. However, technologies such as THz non-destructive testing (NDT) offer potential in biomedical, communication, and defense applications. From this perspective, the high performance and scalability to µm dimensions without changing the shape of the absorber make it suitable for high-frequency EM shielding applications. This dual behavior in the GHz and THz regions offers a versatile advantage due to its varied functionality.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"135 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144104317","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":"Numerical Investigation of Thermal and Mass Diffusion Characteristics in Chemically Reactive and Magnetite Cu–Al2O3 Water-Based Hybrid Nanofluid Flow over Riga Plate","authors":"Govind, Pooja Sharma, Ravi Chaudhary, B. K. Sharma, Preeti, Faisal Z. Duraihem","doi":"10.1002/adts.202500352","DOIUrl":"https://doi.org/10.1002/adts.202500352","url":null,"abstract":"The existing work intends to explore the thermal and mass diffusion properties in chemically reactive and magnetite hybrid nanofluids (consisting of &lt;span data-altimg=\"/cms/asset/f0a514a9-3c88-4a53-bc8c-1ca644cdaa33/adts70009-math-0001.png\"&gt;&lt;/span&gt;&lt;mjx-container ctxtmenu_counter=\"10\" ctxtmenu_oldtabindex=\"1\" jax=\"CHTML\" role=\"application\" sre-explorer- style=\"font-size: 103%; position: relative;\" tabindex=\"0\"&gt;&lt;mjx-math aria-hidden=\"true\" location=\"graphic/adts70009-math-0001.png\"&gt;&lt;mjx-semantics&gt;&lt;mjx-mrow&gt;&lt;mjx-mrow data-semantic-children=\"12,8\" data-semantic-content=\"7\" data-semantic- data-semantic-role=\"division\" data-semantic-speech=\"normal upper A normal l 2 normal upper O 3 divided by upper C u\" data-semantic-type=\"infixop\"&gt;&lt;mjx-mrow data-semantic-annotation=\"clearspeak:unit\" data-semantic-children=\"0,3,6\" data-semantic-content=\"10,11\" data-semantic- data-semantic-parent=\"13\" data-semantic-role=\"implicit\" data-semantic-type=\"infixop\"&gt;&lt;mjx-mi data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"normal\" data-semantic- data-semantic-parent=\"12\" data-semantic-role=\"latinletter\" data-semantic-type=\"identifier\"&gt;&lt;mjx-c&gt;&lt;/mjx-c&gt;&lt;/mjx-mi&gt;&lt;mjx-mo data-semantic-added=\"true\" data-semantic- data-semantic-operator=\"infixop,⁢\" data-semantic-parent=\"12\" data-semantic-role=\"multiplication\" data-semantic-type=\"operator\" style=\"margin-left: 0.056em; margin-right: 0.056em;\"&gt;&lt;mjx-c&gt;&lt;/mjx-c&gt;&lt;/mjx-mo&gt;&lt;mjx-msub data-semantic-children=\"1,2\" data-semantic- data-semantic-parent=\"12\" data-semantic-role=\"latinletter\" data-semantic-type=\"subscript\"&gt;&lt;mjx-mi data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"normal\" data-semantic- data-semantic-parent=\"3\" data-semantic-role=\"latinletter\" data-semantic-type=\"identifier\"&gt;&lt;mjx-c&gt;&lt;/mjx-c&gt;&lt;/mjx-mi&gt;&lt;mjx-script style=\"vertical-align: -0.15em;\"&gt;&lt;mjx-mn data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"normal\" data-semantic- data-semantic-parent=\"3\" data-semantic-role=\"integer\" data-semantic-type=\"number\" size=\"s\"&gt;&lt;mjx-c&gt;&lt;/mjx-c&gt;&lt;/mjx-mn&gt;&lt;/mjx-script&gt;&lt;/mjx-msub&gt;&lt;mjx-mo data-semantic-added=\"true\" data-semantic- data-semantic-operator=\"infixop,⁢\" data-semantic-parent=\"12\" data-semantic-role=\"multiplication\" data-semantic-type=\"operator\" style=\"margin-left: 0.056em; margin-right: 0.056em;\"&gt;&lt;mjx-c&gt;&lt;/mjx-c&gt;&lt;/mjx-mo&gt;&lt;mjx-msub data-semantic-children=\"4,5\" data-semantic- data-semantic-parent=\"12\" data-semantic-role=\"latinletter\" data-semantic-type=\"subscript\"&gt;&lt;mjx-mi data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"normal\" data-semantic- data-semantic-parent=\"6\" data-semantic-role=\"latinletter\" data-semantic-type=\"identifier\"&gt;&lt;mjx-c&gt;&lt;/mjx-c&gt;&lt;/mjx-mi&gt;&lt;mjx-script style=\"vertical-align: -0.15em;\"&gt;&lt;mjx-mn data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"normal\" data-semantic- data-semantic-parent=\"6\" data-semantic-role=\"integer\" data-semantic-type=\"number\" size=\"s\"&gt;&lt;mjx-c&gt;&lt;/mjx-c&gt;&lt;/mjx-mn&gt;&lt;/mjx-script&gt;&lt;/mjx-msub&gt;&lt;/mjx-mrow&gt;&lt;mjx-mo data-semantic- data-semantic-operator=\"infi","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"45 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144103966","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":"Maximizing Thermoelectric Performance of Monolayer C3N Through Strategic Adsorption with Emerging Dumbbell Geometry","authors":"Deep Mondal, Supriya Ghosal, Debnarayan Jana","doi":"10.1002/adts.202500380","DOIUrl":"https://doi.org/10.1002/adts.202500380","url":null,"abstract":"Following the controllable large-scale synthesis of Two-dimensional (2D) Polyaniline or &lt;span data-altimg=\"/cms/asset/3328462c-33ff-40dd-a37c-1f9a7a70dd62/adts70026-math-0002.png\"&gt;&lt;/span&gt;&lt;mjx-container ctxtmenu_counter=\"8\" ctxtmenu_oldtabindex=\"1\" jax=\"CHTML\" role=\"application\" sre-explorer- style=\"font-size: 103%; position: relative;\" tabindex=\"0\"&gt;&lt;mjx-math aria-hidden=\"true\" location=\"graphic/adts70026-math-0002.png\"&gt;&lt;mjx-semantics&gt;&lt;mjx-mrow data-semantic-annotation=\"clearspeak:unit\" data-semantic-children=\"2,3\" data-semantic-content=\"4\" data-semantic- data-semantic-role=\"implicit\" data-semantic-speech=\"normal upper C 3 normal upper N\" data-semantic-type=\"infixop\"&gt;&lt;mjx-msub data-semantic-children=\"0,1\" data-semantic- data-semantic-parent=\"5\" data-semantic-role=\"latinletter\" data-semantic-type=\"subscript\"&gt;&lt;mjx-mi data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"normal\" data-semantic- data-semantic-parent=\"2\" data-semantic-role=\"latinletter\" data-semantic-type=\"identifier\"&gt;&lt;mjx-c&gt;&lt;/mjx-c&gt;&lt;/mjx-mi&gt;&lt;mjx-script style=\"vertical-align: -0.15em;\"&gt;&lt;mjx-mn data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"normal\" data-semantic- data-semantic-parent=\"2\" data-semantic-role=\"integer\" data-semantic-type=\"number\" size=\"s\"&gt;&lt;mjx-c&gt;&lt;/mjx-c&gt;&lt;/mjx-mn&gt;&lt;/mjx-script&gt;&lt;/mjx-msub&gt;&lt;mjx-mo data-semantic-added=\"true\" data-semantic- data-semantic-operator=\"infixop,⁢\" data-semantic-parent=\"5\" data-semantic-role=\"multiplication\" data-semantic-type=\"operator\" style=\"margin-left: 0.056em; margin-right: 0.056em;\"&gt;&lt;mjx-c&gt;&lt;/mjx-c&gt;&lt;/mjx-mo&gt;&lt;mjx-mi data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"normal\" data-semantic- data-semantic-parent=\"5\" data-semantic-role=\"latinletter\" data-semantic-type=\"identifier\"&gt;&lt;mjx-c&gt;&lt;/mjx-c&gt;&lt;/mjx-mi&gt;&lt;/mjx-mrow&gt;&lt;/mjx-semantics&gt;&lt;/mjx-math&gt;&lt;mjx-assistive-mml display=\"inline\" unselectable=\"on\"&gt;&lt;math altimg=\"urn:x-wiley:25130390:media:adts70026:adts70026-math-0002\" display=\"inline\" location=\"graphic/adts70026-math-0002.png\" xmlns=\"http://www.w3.org/1998/Math/MathML\"&gt;&lt;semantics&gt;&lt;mrow data-semantic-=\"\" data-semantic-annotation=\"clearspeak:unit\" data-semantic-children=\"2,3\" data-semantic-content=\"4\" data-semantic-role=\"implicit\" data-semantic-speech=\"normal upper C 3 normal upper N\" data-semantic-type=\"infixop\"&gt;&lt;msub data-semantic-=\"\" data-semantic-children=\"0,1\" data-semantic-parent=\"5\" data-semantic-role=\"latinletter\" data-semantic-type=\"subscript\"&gt;&lt;mi data-semantic-=\"\" data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"normal\" data-semantic-parent=\"2\" data-semantic-role=\"latinletter\" data-semantic-type=\"identifier\" mathvariant=\"normal\"&gt;C&lt;/mi&gt;&lt;mn data-semantic-=\"\" data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"normal\" data-semantic-parent=\"2\" data-semantic-role=\"integer\" data-semantic-type=\"number\"&gt;3&lt;/mn&gt;&lt;/msub&gt;&lt;mo data-semantic-=\"\" data-semantic-added=\"true\" data-semantic-operator=\"infixop,⁢\" data-semantic-parent=\"5\" data-semantic-role=\"multiplication\" data-semantic-type=\"operat","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"31 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144104320","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":"Accuracy and Precision Limits of Concentration Sensing Using Nanopore Biosensors","authors":"Tuhin Chakrabortty, Manoj M. Varma","doi":"10.1002/adts.202500305","DOIUrl":"https://doi.org/10.1002/adts.202500305","url":null,"abstract":"Developing novel diagnostic methods with a deep understanding of their physical limitations can greatly improve the early detection of diseases like cancer. Nanopore-based single-molecule sensors are making rapid advances toward the development of novel diagnostic applications. In this study, the accuracy and precision of nanopore sensors are systematically evaluated by extending previous work on the sensing limits of single receptors in biological cells. A mathematical model is developed to evaluate the effect of measurement noise on the precision and accuracy of nanopore sensors. Two approaches are proposed for estimating concentrations from noisy nanopore data demonstrating an accuracy-precision trade-off that underscores a challenge in optimizing practical sensor performance. A surprising and counter-intuitive regime is also identified where even extensive signal averaging over long durations does not improve the concentration sensing accuracy. The insights from this study will be helpful in guiding nanopore-based quantitative biosensing applications.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"4 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144104319","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 Study on Ti-Nb Alloys with Different Composition for Orthopedic Application Using MD Simulations and Experiments","authors":"Pritam Sadhukhan, Satadipa Banerjee, Hrishikesh Kumar, Barnali Maji, M.M. Ghosh","doi":"10.1002/adts.202500137","DOIUrl":"https://doi.org/10.1002/adts.202500137","url":null,"abstract":"The nanoindentation behavior of Ti-Nb alloy with varying compositions (5–25 wt.% of Nb in Ti) is investigated using molecular dynamics simulations. Single crystals of different Ti-Nb alloys are generated to perform nanoindentation simulation using a spherical indenter. A modified embedded atom method potential is used for the simulation. Young's modulus and hardness values are estimated for different alloy compositions, and the alloy with a minimum value of Young's modulus has been designed for orthopedic application. The Ti-20 wt.% Nb alloy with Young's modulus and hardness values of 55.8 ± 2.67 GPa and 2.34 ± 0.05 GPa, respectively, demonstrates a Young's modulus value closer to that of human bones, and so has the potential to minimize the stress shielding effect in orthopedic applications. With the help of the dislocation extraction algorithm (DXA) the dislocation density at different stages of the nanoindentation process is analyzed to understand the mechanical behavior of the alloy during the nanoindentation. Ti-12 wt.% Nb alloy has been fabricated by vacuum arc remelting process to validate the model. The wear mechanism of the alloy has been examined for load-bearing orthopedic applications. The Ti-Nb alloys demonstrate superior performance compared to the Ti-6Al-4V alloy and Co-Cr based alloy for orthopedic applications.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"54 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144088218","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 Electro-Thermal Coupled State-of-Charge Estimation Method for High-Rate Lithium-Ion Battery Applications","authors":"Yong Li, Chenyang Wang, Hao Wang, Liye Wang, Chenglin Liao, Jue Yang","doi":"10.1002/adts.202500405","DOIUrl":"https://doi.org/10.1002/adts.202500405","url":null,"abstract":"The increasing electrification of large-scale industrial equipment, such as heavy-duty electric mining trucks, necessitates precise state-of-charge (SOC) estimation for lithium-ion batteries under high-rate operations. This is challenging due to the significant electro-thermal coupling effect at high discharge rates. This study introduces a novel SOC estimation method that incorporates electro-thermal coupling to enhance accuracy and robustness. An electrochemical-thermal coupling model is developed to capture interactions between electrochemical reactions and internal heat generation. Subsequently, a reduced-order electro-thermal coupling model is formulated to enable real-time co-estimation of SOC and internal temperature. An electro-thermal SOC estimator based on the Extended Kalman Filter (EKF) is then designed. The proposed method's performance is validated using diverse test profiles with varying initial SOC values. Experimental results show exceptional accuracy and robustness, with a mean absolute error of 3.044% and a root mean square error of 4.658% in the challenging 15 C high-rate pulse discharge test, despite a 40% initial SOC error. This approach significantly outperforms the conventional EKF-only method, offering improved SOC estimation accuracy for high-rate applications.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"142 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144088093","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}