Advanced Theory and Simulations最新文献

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Adaptive Robust Formation Tracking Control for Traffic Cone Robots Under Uncertain Disturbances: With Leakage and Dead Zone Types 不确定干扰下交通锥机器人的自适应鲁棒编队跟踪控制:带泄漏和死区类型
IF 3.3 4区 工程技术
Advanced Theory and Simulations Pub Date : 2025-01-10 DOI: 10.1002/adts.202401247
Jiale Zhang, Chuanwei Zhang, Shengjie Jiao, Peilin Qin, Meng Wei, Gaoqi Lian
{"title":"Adaptive Robust Formation Tracking Control for Traffic Cone Robots Under Uncertain Disturbances: With Leakage and Dead Zone Types","authors":"Jiale Zhang, Chuanwei Zhang, Shengjie Jiao, Peilin Qin, Meng Wei, Gaoqi Lian","doi":"10.1002/adts.202401247","DOIUrl":"https://doi.org/10.1002/adts.202401247","url":null,"abstract":"Traffic cones, as indispensable safety facilities for road maintenance, play a crucial role in directing traffic flow and ensuring construction safety. This study addresses the challenge of adaptive robust formation tracking control for uncertain traffic cone robots (TCRs). Based on the Udwadia–Kalaba method, the kinematic constraints of the TCRs are designed by the artificial potential function. Those constraints are considered as the control objectives realized by robust control. The uncertainty of the TCRs in this study includes matching and mismatching components. To address matching uncertainties, adaptive parameters incorporating dead-zone and leakage terms are introduced, enabling precise real-time estimation of uncertainty dynamics. For mismatching uncertainties, a geometric decomposition approach is employed, effectively isolating them in a subspace orthogonal to the formation tracking range space. The proposed system is validated through extensive simulations and real-world experiments, demonstrating its robustness and practical effectiveness in addressing the stated challenges.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"118 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142940428","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
Masthead (Adv. Theory Simul. 1/2025) 报头(Adv. Theory Simul. 1/2025)
IF 2.9 4区 工程技术
Advanced Theory and Simulations Pub Date : 2025-01-10 DOI: 10.1002/adts.202570002
{"title":"Masthead (Adv. Theory Simul. 1/2025)","authors":"","doi":"10.1002/adts.202570002","DOIUrl":"10.1002/adts.202570002","url":null,"abstract":"","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"8 1","pages":""},"PeriodicalIF":2.9,"publicationDate":"2025-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/adts.202570002","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142940429","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}
引用次数: 0
Investigations of an Innovative Drop Test Facility for Shock Evaluation of Portable Electronics 便携式电子产品冲击评价跌落试验装置的研究
IF 3.3 4区 工程技术
Advanced Theory and Simulations Pub Date : 2025-01-08 DOI: 10.1002/adts.202401006
Amandeep Singh, Vijay Kumar, Praveen Kumar Khosla, Vhatkar Dattatraya Shivling, Ashish Saini, Sajjan Kumar, Virender Singh
{"title":"Investigations of an Innovative Drop Test Facility for Shock Evaluation of Portable Electronics","authors":"Amandeep Singh, Vijay Kumar, Praveen Kumar Khosla, Vhatkar Dattatraya Shivling, Ashish Saini, Sajjan Kumar, Virender Singh","doi":"10.1002/adts.202401006","DOIUrl":"https://doi.org/10.1002/adts.202401006","url":null,"abstract":"Drop‐induced shock is a major cause of failure in portable electronics, impacting their useful life. Traditional drop weight shock testing methods, conforming to the Joint Electron Device Engineering Council (JEDEC) standard of 1500 g for 0.5 ms half‐sine waveform, are often expensive, complex, and require delicate balancing. In this paper, a far simpler, two‐meter‐high, drop test facility is proposed for testing small‐sized portable electronics. The proposed equipment is easier to realize, conforms to the JEDEC standard, is easier to operate, offers a small turnaround time, and is economical. The novel design and the results of the shock test equipment are reported. A weight instrumented with high‐g accelerometers is dropped from a height of two meters inside a drop tube that is vertically straight and hits the aluminum base plate. The acceleration levels, ranging from 30,000 g for 100 µs to 1600 g for 1 ms, are achieved using the drop weight of 3 kg and pulse shaper of different thicknesses. The results are presented as a regression model, correlating peak acceleration and duration with pulse shaper thickness. The model accurately predicts the desired conditions for JEDEC testing and is validated under the standard conditions of 1500 g for 0.5 ms. This minimalistic approach simplifies shock testing, supporting future research in extreme testing scenarios.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"56 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142935719","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
Elucidating the Oxidation Process and Enhanced Stability of Black Phosphorus through NTCDA Passivation: A Molecular Dynamics Study NTCDA钝化黑磷氧化过程及稳定性增强的分子动力学研究
IF 3.3 4区 工程技术
Advanced Theory and Simulations Pub Date : 2025-01-08 DOI: 10.1002/adts.202401205
Youness Kaddar, Zouhir Mansouri, Abdelilah Benyoussef, Abdelouahed El Fatimy, Omar Mounkachi
{"title":"Elucidating the Oxidation Process and Enhanced Stability of Black Phosphorus through NTCDA Passivation: A Molecular Dynamics Study","authors":"Youness Kaddar, Zouhir Mansouri, Abdelilah Benyoussef, Abdelouahed El Fatimy, Omar Mounkachi","doi":"10.1002/adts.202401205","DOIUrl":"https://doi.org/10.1002/adts.202401205","url":null,"abstract":"Understanding the oxidation mechanisms of black phosphorus (BP) at the atomic scale is essential for developing effective passivation strategies to enhance its stability in ambient conditions. To explore this, the effects of O<sub>2</sub> and H<sub>2</sub>O molecules on BP layers are elucidated using reactive force field (ReaxFF) molecular dynamics simulations at constant concentrations of molecules and room temperature. As a potential solution, the passivation efficacy of 1,4,5,8-naphthalenetetracarboxylic dianhydride (NTCDA) is evaluated. The initial oxidation processes are analyzed through atomic structural changes, charge dynamics, and radial distribution functions. Moreover, the thickness of the oxidized BP layers is quantitatively determined. Results show that elevated O<sub>2</sub> concentrations significantly accelerate oxidation and increase the thickness of the oxidized layers, while H<sub>2</sub>O has a weaker influence. The interaction between O⁻ and H⁺ ions in H<sub>2</sub>O reduces its interaction with BP, but O<sub>2</sub> molecules cause H<sub>2</sub>O to become negatively charged, allowing it to interact with P⁺ ions. Importantly, passivating BP with NTCDA effectively mitigates oxidation, creating a protective layer that repels O<sub>2</sub> molecules. Ultimately, this study reveals the initial oxidation and passivation processes of BP layers, offering crucial theoretical insights to guide experimental methods and practical applications in semiconductor devices.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"133 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142936442","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
Arrhenius Activation Energy Impact on 3D Unsteady Carreau Nanofluid Flow with Joule Heating and Nonlinear Thermal Radiation by Taylor Wavelet 基于泰勒小波的焦耳加热和非线性热辐射下Arrhenius活化能对纳米流体三维非定常流动的影响
IF 3.3 4区 工程技术
Advanced Theory and Simulations Pub Date : 2025-01-07 DOI: 10.1002/adts.202401080
M. P. Preetham, S. Kumbinarasaiah
{"title":"Arrhenius Activation Energy Impact on 3D Unsteady Carreau Nanofluid Flow with Joule Heating and Nonlinear Thermal Radiation by Taylor Wavelet","authors":"M. P. Preetham, S. Kumbinarasaiah","doi":"10.1002/adts.202401080","DOIUrl":"https://doi.org/10.1002/adts.202401080","url":null,"abstract":"This investigation focuses on the unsteady 3D electrically conducting Carreau nanofluid (CNF) flow over a bilateral nonlinear stretching sheet. In this study, a new mathematical model is developed that includes the effects of Arrhenius activation energy, nonlinear thermal radiation, and Joule heating, analyzed using the Taylor wavelet series collocation method (TWSCM). An appropriate similarity transformation is applied to transform the governing partial differential equations (PDEs) into nonlinear coupled ordinary differential equations (ODEs). These ODEs are tackled using TWSCM to explore the physical parameters' impact on fluids demonstrating shear thinning (SThin) and shear thickening (SThick) behavior. The investigation's findings indicate that the activation energy parameter and thermal Biot number amplify the concentration field. Furthermore, it is observed that the Nusselt number intensifies for the temperature ratio and thermal Biot parameters while it declines for the thermophoresis parameter and Eckert number.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"29 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142935051","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
Enhancing Prediction Performance and Generalizing for Transverse Behavior of Unidirectional Composites via Strategic Input Feature Augmentation 通过策略输入特征增强增强单向复合材料横向行为的预测性能和推广
IF 3.3 4区 工程技术
Advanced Theory and Simulations Pub Date : 2025-01-07 DOI: 10.1002/adts.202401311
Minwoo Park, Jiyoung Jung, Hyeonbin Moon, Donggeun Park, Myeong-Seok Go, Hong-Kyun Noh, Jae Hyuk Lim, Seunghwa Ryu
{"title":"Enhancing Prediction Performance and Generalizing for Transverse Behavior of Unidirectional Composites via Strategic Input Feature Augmentation","authors":"Minwoo Park, Jiyoung Jung, Hyeonbin Moon, Donggeun Park, Myeong-Seok Go, Hong-Kyun Noh, Jae Hyuk Lim, Seunghwa Ryu","doi":"10.1002/adts.202401311","DOIUrl":"https://doi.org/10.1002/adts.202401311","url":null,"abstract":"This study proposes an efficient method for analyzing complex fracture patterns in the cross-sections of unidirectional (UD) composites, influenced by the volume fraction (VF) and fiber arrangement, and for predicting the corresponding transverse mechanical responses. Traditional finite element (FE) analysis incurs high computational costs when evaluating responses for every configuration. To address this, deep learning (DL), particularly convolutional neural networks (CNNs), have been applied, but these approaches have typically focused on limited VF spaces, leading to large data requirements and reduced prediction accuracy for new configurations. In this research, a novel DL approach is introduced that can be effectively extended to broader VF spaces by integrating low-cost, physically insightful auxiliary features as multi-modal inputs. Specifically, the Mori–Tanaka (MT) feature and stress concentration factor (SCF) are selected as auxiliary inputs and incorporated them into the conventional CNN model for comparative analysis. The results showed that the model incorporating the MT feature significantly improved extrapolation performance in unseen VF spaces while maintaining robust predictive performance as the training dataset size increased. In contrast, the SCF feature does not demonstrate similar benefits. These findings illustrate that integrating advanced features like the MT feature into the DL model can offer more effective and versatile solutions for predicting material properties.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"98 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142935048","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
Capturing and Sensing the Toxic Volatile Pollutants SO2, NO2, and O3 From Fireworks Using Modified Graphene Oxide – Insights from First Principle Calculations 捕捉和感知有毒挥发性污染物SO2, NO2,和O3从烟花使用改性氧化石墨烯-从第一原理计算的见解
IF 3.3 4区 工程技术
Advanced Theory and Simulations Pub Date : 2025-01-07 DOI: 10.1002/adts.202400676
Janaranjani Sekar, Rohith Ramasamy, Rajadurai Vijay Solomon
{"title":"Capturing and Sensing the Toxic Volatile Pollutants SO2, NO2, and O3 From Fireworks Using Modified Graphene Oxide – Insights from First Principle Calculations","authors":"Janaranjani Sekar, Rohith Ramasamy, Rajadurai Vijay Solomon","doi":"10.1002/adts.202400676","DOIUrl":"https://doi.org/10.1002/adts.202400676","url":null,"abstract":"Despite the captivating and colorful fireworks displays in the sky, their immediate emissions significantly contribute to airborne pollutants in the troposphere, particularly trace metals and carbonaceous species in size-segregated aerosols. These pollutants release harmful gases like SO<sub>2</sub>, NO<sub>2</sub>, and O<sub>3</sub>, which pose serious health risks. Therefore, tracing and trapping these toxic volatile pollutants (TVPs) is crucial for addressing air pollution concerns. Graphene oxide (GO), known for its advanced sensing capabilities, is an ideal material due to its oxygen functional groups, particularly hydroxyl (─OH) and epoxy groups (─O), which enhance its adsorption properties. This study investigates the adsorption behavior of ─O and ─OH functionalized GO toward common TVPs found in fireworks (SO<sub>2</sub>, NO<sub>2</sub>, and O<sub>3</sub>) from a computational perspective. The most stable orientation with high adsorption energy has been determined through surface stability and electronic property analyses. Further investigation into charge density and transfer, electrical conductivity, and recovery time provides deeper insights into the material's effectiveness. This research emphasizes the importance of TVPs removal during festival emissions, highlighting the potential of GO for improving air quality control during such events.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"11 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142935050","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
Modeling and Simulation of AlPN/GaN High Electron Mobility Transistor AlPN/GaN高电子迁移率晶体管的建模与仿真
IF 3.3 4区 工程技术
Advanced Theory and Simulations Pub Date : 2025-01-06 DOI: 10.1002/adts.202401115
Husna Hamza, Anwar Jarndal
{"title":"Modeling and Simulation of AlPN/GaN High Electron Mobility Transistor","authors":"Husna Hamza, Anwar Jarndal","doi":"10.1002/adts.202401115","DOIUrl":"https://doi.org/10.1002/adts.202401115","url":null,"abstract":"AlPN is a relatively new semiconductor alloy capable of providing high two‐dimensional electron gas Two‐Dimensional Electron Gas (2DEG) densities on the order of 1013 cm<jats:sup>−2</jats:sup> at a heterojunction interface with GaN. The phosphorus molar fraction can be adjusted to achieve lattice‐matched AlPN/GaN heterojunctions with strong spontaneous polarization. This consequently induces more electrons at the interface, resulting in lower sheet resistance compared to an AlGaN/GaN heterojunction, making AlPN an optimal barrier in high electron mobility transistors High Electron Mobility Transistors (HEMTs). In this work, an AlPN/GaN HEMT is simulated and compared with a corresponding AlGaN/GaN HEMT. The AlPN/GaN HEMT exhibits a maximum drain current density of 1.85 A/mm, which is double that of the AlGaN/GaN HEMT, enabling this device to achieve higher power densities at high frequencies. The AlPN/GaN HEMT shows a peak transconductance of 0.293 S/mm, more than three times higher than that of the AlGaN/GaN HEMT, which can be exploited for sensor applications, as the sensitivity of the HEMT is directly proportional to the transconductance. Furthermore, the AlPN/GaN HEMT attained a lower noise figure than the AlGaN/GaN HEMT, which is crucial for low‐noise amplifier design. Therefore, it is beneficial to improve the fabrication and growth techniques of AlPN devices for stable production.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"117 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142929127","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
Inverse Design of AlGaN/GaN HEMT RF Device with Source Connected Field Plate 具有源连接场板的AlGaN/GaN HEMT射频器件的反设计
IF 3.3 4区 工程技术
Advanced Theory and Simulations Pub Date : 2025-01-06 DOI: 10.1002/adts.202401207
Aurick Das, Saimur Rahman Arnab, Xiaofeng Xiang, Rafid Hassan Palash, Toiyob Hossain, Bejoy Sikder, Eiji Yagyu, Marika Nakamura, Koon Hoo Teo, Nadim Chowdhury
{"title":"Inverse Design of AlGaN/GaN HEMT RF Device with Source Connected Field Plate","authors":"Aurick Das, Saimur Rahman Arnab, Xiaofeng Xiang, Rafid Hassan Palash, Toiyob Hossain, Bejoy Sikder, Eiji Yagyu, Marika Nakamura, Koon Hoo Teo, Nadim Chowdhury","doi":"10.1002/adts.202401207","DOIUrl":"https://doi.org/10.1002/adts.202401207","url":null,"abstract":"This study introduces a novel approach in the prediction, design, and optimization of Breakdown Voltage (BV) and Leakage Current in AlGaN/GaN High Electron Mobility Transistors (HEMTs) with a source-connected field plate (SCFP) using an Artificial Neural Network (ANN) model. For the first time, the concept of inverse design is applied to the HEMT structures, enabling the accurate prediction of structural parameters from key performance metrics. Additionally, a novel method for predicting current collapse based on the peak electric field in the access region is proposed, offering a faster alternative to traditional pulsed DC analysis. The electrical performance of the reference device is optimized through a unique approach that combines a genetic algorithm with the ANN model, incorporating data augmentation to ensure high accuracy. The ANN demonstrated exceptional precision, achieving an &lt;span data-altimg=\"/cms/asset/c4863f7d-b2d8-454b-89d5-454791b33b35/adts202401207-math-0001.png\"&gt;&lt;/span&gt;&lt;mjx-container ctxtmenu_counter=\"1\" 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/adts202401207-math-0001.png\"&gt;&lt;mjx-semantics&gt;&lt;mjx-msup data-semantic-children=\"0,1\" data-semantic- data-semantic-role=\"latinletter\" data-semantic-speech=\"normal upper R squared\" data-semantic-type=\"superscript\"&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: 0.363em;\"&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-msup&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:adts202401207:adts202401207-math-0001\" display=\"inline\" location=\"graphic/adts202401207-math-0001.png\" xmlns=\"http://www.w3.org/1998/Math/MathML\"&gt;&lt;semantics&gt;&lt;msup data-semantic-=\"\" data-semantic-children=\"0,1\" data-semantic-role=\"latinletter\" data-semantic-speech=\"normal upper R squared\" data-semantic-type=\"superscript\"&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;R&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;2&lt;/mn&gt;&lt;/msup&gt;${rm R}^{2}$&lt;/annotation&gt;&lt;/semantics&gt;&lt;/math&gt;&lt;/mjx-assistive-mml&gt;&lt;/mjx-container&gt; score of 99% and an error rate below 1%. To validate the model's predictions, TCAD simulations were performed on the Pareto-optimal solutions, yielding a minim","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"294 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142929338","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
Elucidating the Potential of Nonlinear Optical Behavior of Azo Dyes for Advanced Laser‐Based Technologies 阐明偶氮染料非线性光学行为在先进激光技术中的潜力
IF 3.3 4区 工程技术
Advanced Theory and Simulations Pub Date : 2025-01-06 DOI: 10.1002/adts.202401202
Muhammad Naeem Mustafa, Fakhar Hussain, Muzammil Hussain, Riaz Hussain, Khurshid Ayub, Shabbir Muhammad, Muhammad Usman Khan, Mudssra Ehsan, Muhammad Adnan
{"title":"Elucidating the Potential of Nonlinear Optical Behavior of Azo Dyes for Advanced Laser‐Based Technologies","authors":"Muhammad Naeem Mustafa, Fakhar Hussain, Muzammil Hussain, Riaz Hussain, Khurshid Ayub, Shabbir Muhammad, Muhammad Usman Khan, Mudssra Ehsan, Muhammad Adnan","doi":"10.1002/adts.202401202","DOIUrl":"https://doi.org/10.1002/adts.202401202","url":null,"abstract":"Organic nonlinear optical materials have received immense attention owing to their extensive applications in optoelectronics and photonics. Nonlinear optical (NLO) materials are significant components of data processing devices, optical computing, optical fibers, modulators, sensors, ultra‐fast switches, and optical storage devices. Therefore, an effort is made to explore the electronic and NLO response of commercially available azo dyes such as Tartrazine (E102), Yellow 2G (E107), Sunset Yellow (E110), Azorubine (E122), Amaranth (E123), Ponceau 4R (E124), and Allura Red (E129) using density functional theory. Frontier molecular orbital analysis reveals that the azo dyes’ energy gap (E<jats:sub>H‐L</jats:sub>) ranges from 5.30 to 6.88 eV. E122 contains the narrowest bandgap of 5.30 eV compared to others. The total density‐of‐state and noncovalent interactions analyses confirm the charge transfer and type of interactions in various regions of the azo dyes. Molecular electrostatic potential maps reveal that the azo dyes are involved in significant charge distribution regions favourable for the enhancement of NLO response. Moreover, the highest first hyperpolarizability (<jats:italic>β<jats:sub>o</jats:sub></jats:italic>3ggn ) value of 4184.87 au is also observed for E122, making it a better candidate for high‐performance NLO material than others. Therefore, these results may advance the development of NLO materials for efficient laser‐based technologies.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"203 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142929128","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
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