Advanced Theory and Simulations最新文献_第5页

Molecular Dynamics-Based Conformational Simulation Method for Analysis of Arrival Time Distributions in Ion Mobility Mass Spectrometry (Adv. Theory Simul. 11/2024) 基于分子动力学的构象模拟方法用于分析离子迁移质谱中的到达时间分布（Adv.）

IF 2.9 4区工程技术

Advanced Theory and Simulations Pub Date : 2024-11-11 DOI: 10.1002/adts.202470025

Keisuke Tashiro, Yuki Ide, Tetsuya Taketsugu, Kazuaki Ohara, Kentaro Yamaguchi, Masato Kobayashi, Yasuhide Inokuma

引用次数: 0

A New Perspective on the Homogeneous Coordinate System for Calculating Interatomic Distances and Their Derivatives in Terms of Internal Coordinates (Adv. Theory Simul. 11/2024) 以内部坐标计算原子间距离及其衍生物的均质坐标系新视角（Adv. Theory Simul.）

IF 2.9 4区工程技术

Advanced Theory and Simulations Pub Date : 2024-11-11 DOI: 10.1002/adts.202470027

Jesus Camargo, Carlile Lavor

引用次数: 0

A Detailed First-Principles Study of the Structural, Elastic, Thermomechanical, and Optoelectronic Properties of Binary Rare-Earth Tritelluride NdTe3 (Adv. Theory Simul. 11/2024) 二元稀土三碲化物 NdTe3 的结构、弹性、热力学和光电特性的第一性原理详细研究（Adv.）

IF 2.9 4区工程技术

Advanced Theory and Simulations Pub Date : 2024-11-11 DOI: 10.1002/adts.202470026

Tanbin Chowdhury, Borak Ur Rahman Rano, Ishtiaque M. Syed, Saleh Hasan Naqib

引用次数: 0

Advances in Physics and Chemistry of Transition Metal Dichalcogenide Janus Monolayers: Properties, Applications, and Future Prospects Transition Metal Dichalcogenide Janus Monolayers 的物理和化学研究进展：特性、应用和未来展望

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2024-11-09 DOI: 10.1002/adts.202400854

Rajneesh Chaurasiya, Shubham Tyagi, Abhijeet J. Kale, Goutam Kumar Gupta, Rajesh Kumar, Ambesh Dixit

{"title":"Advances in Physics and Chemistry of Transition Metal Dichalcogenide Janus Monolayers: Properties, Applications, and Future Prospects","authors":"Rajneesh Chaurasiya, Shubham Tyagi, Abhijeet J. Kale, Goutam Kumar Gupta, Rajesh Kumar, Ambesh Dixit","doi":"10.1002/adts.202400854","DOIUrl":"https://doi.org/10.1002/adts.202400854","url":null,"abstract":"Janus transition metal dichalcogenides (JTMDs) have garnered significant interest from the scientific community owing to their remarkable physical and chemical features. The existence of intrinsic dipoles makes them different from conventional transition metal dichalcogenides. These properties are useful in various potential applications, including energy storage, energy generation, and other electronic devices. The JTMDs are considered a hot topic in two dimensional (2D) materials research, making it necessary to understand their fundamental properties and potential use in various applications. This review covers the fundamental difference between Janus and conventional transition metal dichalcogenide‐based 2D materials. This discussion encompasses the characteristics of monolayer, bilayer, and multilayer materials, focusing on their structural stability, electronics properties, optical properties, piezoelectricity, and Rashba effects. The impact of external stimuli such as strain and electric field toward engineering the ground state properties of monolayer JTMDs is discussed. Additionally, various potential applications of Janus monolayers, including gas sensors, catalysis, electrochemical energy storage, thermoelectric, solar cells, and field effect transistors, are highlighted, emphasizing enhancing their performance. Finally, the prospects of Janus 2D materials for next‐generation electronic devices are highlighted.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"95 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-11-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142597415","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

Peridynamic Framework to Model Additive Manufacturing Processes 建立增材制造工艺模型的周动力框架

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2024-11-08 DOI: 10.1002/adts.202400818

Christian Willberg, Jan‐Timo Hesse, Felix Winkelmann, Robert Hein

{"title":"Peridynamic Framework to Model Additive Manufacturing Processes","authors":"Christian Willberg, Jan‐Timo Hesse, Felix Winkelmann, Robert Hein","doi":"10.1002/adts.202400818","DOIUrl":"https://doi.org/10.1002/adts.202400818","url":null,"abstract":"The study presents a framework for analyzing Additive Manufacturing processes within the Peridynamics (PD) software PeriLab. This framewor k employs a mesh‐free, point‐based numerical approach to approximate the continuum PD equations. Implemented within this framework are thermal, thermo‐mechanical, and simple additive models. These models have been validated against analytical solutions, Finite Element (FE) models, and Peridigm simulations. To leverage the PD mesh‐free implementation, the study introduces a novel boundary detection algorithm. This algorithm is essential because the outer surface area may change during the manufacturing process. It operates without requiring surface or topology information, relying instead on the comparison of neighborhood volume to sphere volume. Additionally, the study introduces a wrapper that generates the mesh necessary for simulating the printing process, based on the G‐code machine input path. Finally, the study presents a comprehensive analysis of an L‐shaped profile utilizing the developed features, comparing the results with those obtained from an Abaqus solution.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"36 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-11-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142597416","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

A Framework to Compute Resonances Arising from Multiple Scattering 计算多重散射共振的框架

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2024-11-07 DOI: 10.1002/adts.202400989

Jan David Fischbach, Fridtjof Betz, Nigar Asadova, Pietro Tassan, Darius Urbonas, Thilo Stöferle, Rainer F. Mahrt, Sven Burger, Carsten Rockstuhl, Felix Binkowski, Thomas Jebb Sturges

{"title":"A Framework to Compute Resonances Arising from Multiple Scattering","authors":"Jan David Fischbach, Fridtjof Betz, Nigar Asadova, Pietro Tassan, Darius Urbonas, Thilo Stöferle, Rainer F. Mahrt, Sven Burger, Carsten Rockstuhl, Felix Binkowski, Thomas Jebb Sturges","doi":"10.1002/adts.202400989","DOIUrl":"https://doi.org/10.1002/adts.202400989","url":null,"abstract":"Numerous natural and technological phenomena are governed by resonances. In nanophotonics, resonances often result from the interaction of several optical elements. Controlling these resonances is an excellent opportunity to provide light with properties on demand for applications ranging from sensing to quantum technologies. The inverse design of large, distributed resonators, however, is typically challenged by high computational costs when discretizing the entire system in space. Here, this limitation is overcome by harnessing prior knowledge about the individual scatterers that form the resonator and their interaction. In particular, a transition matrix multi‐scattering framework is coupled with the state‐of‐the‐art adaptive Antoulas–Anderson (AAA) algorithm to identify complex poles of the optical response function. A sample refinement strategy suitable for accurately locating a large number of poles is introduced. The AAA algorithm is tied into an automatic differentiation framework to efficiently differentiate multi‐scattering resonance calculations. The resulting resonance solver allows for efficient gradient‐based optimization, demonstrated here by the inverse design of an integrated exciton‐polariton cavity. This contribution serves as an important step towards efficient resonance calculations in a variety of multi‐scattering scenarios, such as inclusions in stratified media, periodic lattices, and scatterers with arbitrary shapes.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"47 45 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-11-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142597479","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

Improved Verilog‐A Based Artificial Neural Network Modeling Applied to GaN HEMTs 基于 Verilog-A 的改进型人工神经网络建模应用于氮化镓 HEMT

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2024-11-07 DOI: 10.1002/adts.202400645

Anwar Jarndal, Md Hasnain Ansari, Kassen Dautov, Eqab Almajali, Yogesh Singh Chauhan, Sohaib Majzoub, Soliman A. Mahmoud, Talal Bonny

{"title":"Improved Verilog‐A Based Artificial Neural Network Modeling Applied to GaN HEMTs","authors":"Anwar Jarndal, Md Hasnain Ansari, Kassen Dautov, Eqab Almajali, Yogesh Singh Chauhan, Sohaib Majzoub, Soliman A. Mahmoud, Talal Bonny","doi":"10.1002/adts.202400645","DOIUrl":"https://doi.org/10.1002/adts.202400645","url":null,"abstract":"This study presents a novel approach to implementing an artificial neural network (ANN) model for simulating high electron mobility transistors (HEMTs) in Keysight ADS through integrating Verilog‐A coding. It streamlines the realization of ANN models characterized by diverse complexities and layer structures. The proposed method is demonstrated by developing nonlinear models for GaN HEMT on two distinct substrates. GaN‐on‐Si and GaN‐on‐SiC with respective and gate widths are characterized by S‐parameters at a grid of gate and drain bias conditions. The intrinsic gate capacitance and conductances are extracted from the de‐embedded S‐parameters, which are then integrated to find the gate charges and currents. The drain current with the inherent self‐heating and trapping effects is modeled based on the pulsed IV measurement at well‐defined quiescent voltages. Subsequently, the related ANN models of these nonlinear elements are interconnected to form the intrinsic part of the large‐signal model. This intrinsic part with all ANN sub‐models is then completely implemented using a Verilog‐A‐based code. The whole ANN large‐signal model is then validated by single‐ and two‐tone radio frequency large‐signal measurements, which shows a perfect fitting with a high convergence rate. The overall simulation time is five times reduced when the developed Verilog‐A‐based ANN is used instead of the table‐based model. Overall, the large‐signal Verilog‐A‐based ANN model exhibits an improved performance enhancement compared to the conventional table‐based models. This indicates the practical viability of the Verilog‐A integration technique in modeling the nonlinear GaN HEMTs.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"22 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-11-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142597480","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

Probing Optoelectronic Properties of Stable Vacancy‐Ordered Double Perovskites: Insights from Many‐Body Perturbation Theory 探究稳定空位有序双包晶的光电特性：多体扰动理论的启示

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2024-11-07 DOI: 10.1002/adts.202400921

Surajit Adhikari, Priya Johari

{"title":"Probing Optoelectronic Properties of Stable Vacancy‐Ordered Double Perovskites: Insights from Many‐Body Perturbation Theory","authors":"Surajit Adhikari, Priya Johari","doi":"10.1002/adts.202400921","DOIUrl":"https://doi.org/10.1002/adts.202400921","url":null,"abstract":"vacancy‐ordered double perovskites (VODPs) have captured substantial research interest in the scientific community as they offer environmentally friendly and stable alternatives to lead halide perovskites. In this study, the investigation is focused on (B = Ti, Se, Ru, Pd) VODPs as promising optoelectronic materials employing state‐of‐the‐art first‐principles‐based methodologies, specifically density functional theory combined with density functional perturbation theory (DFPT) and many‐body perturbation theory (within the framework of GW and BSE). These calculations reveal that all these materials possess a cubic lattice structure and are both dynamically and mechanically stable. Interestingly, they all exhibit indirect bandgaps, except displays a metallic character. The bandgap values for these compounds fall within the range of 3.63 to 5.14 eV. Additionally, the results of the BSE indicate that they exhibit exceptional absorption capabilities across the near‐UV to mid‐UV light region. Furthermore, studies on transport and excitonic properties suggest that they exhibit lower effective electron masses compared to holes, with exciton binding energies spanning between 0.16 and 0.98 eV. A significant observation is the prevalent hole‐phonon coupling compared to electron‐phonon coupling in these compounds. Overall, this study provides valuable insights to guide the design of vacancy‐ordered double perovskites as promising lead‐free candidates for future optoelectronic applications.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"70 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-11-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142597418","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

Improving Signal‐to‐Noise Ratio of 1.5T MRI Scans Using High‐Q Resonators Based on Coupled Octa‐Spirals 利用基于八螺旋耦合的高 Q 值谐振器提高 1.5T 磁共振成像扫描的信噪比

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2024-11-07 DOI: 10.1002/adts.202400848

Jegyasu Gupta, Ratnajit Bhattacharjee, Subramani Kanagaraj, Debabrata Sikdar

{"title":"Improving Signal‐to‐Noise Ratio of 1.5T MRI Scans Using High‐Q Resonators Based on Coupled Octa‐Spirals","authors":"Jegyasu Gupta, Ratnajit Bhattacharjee, Subramani Kanagaraj, Debabrata Sikdar","doi":"10.1002/adts.202400848","DOIUrl":"https://doi.org/10.1002/adts.202400848","url":null,"abstract":"Metamaterials or metamaterial‐inspired structures/resonators have yielded significant advancement in the imaging capabilities of Magnetic Resonance Imaging (MRI) by boosting its performance parameter, i.e., signal‐to‐noise ratio (SNR). Metamaterials have a distinctive ability to boost and redistribute magnetic fields inside the subject undergoing scan when integrated as accessories between receive arrays and the subject. However, the translation of most reported metamaterials into a clinical accessory is still limited and challenging due to their low sensitivity, sub‐optimal performance, and bulky footprints for integration inside MRI scanners. Herein, a metamaterial‐inspired structure is developed using coupled octa‐spiral resonators to boost magnetic field localization inside the scanned region. In addition, the high‐Q resonance of the metamaterial‐inspired structure improves impedance matching and enhances the transmit/receive efficiency of MRI coils. Theoretical analysis of electromagnetic responses and full‐wave simulations show a homogeneous boost in SNR by over times throughout a human‐properties mimicking phantom using the resonator with a maximum SNR enhancement factor (EF) of . The spatial distribution of SNR EF inside the phantom is also validated by preliminary laboratory experiments. Thus, the developed coupled octa‐spirals resonator can pave the way for developing and adopting metamaterial‐inspired devices as clinical accessories for facilitating better, faster, and cost‐effective MRI scans.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"150 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-11-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142597417","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

Mathematical Exploration of Malaria Transmission Dynamics: Insights from Fractional Models and Numerical Simulation 疟疾传播动态的数学探索：分数模型和数值模拟的启示

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2024-11-06 DOI: 10.1002/adts.202400630

Souad Bounouiga, Bilal Basti, Noureddine Benhamidouche

{"title":"Mathematical Exploration of Malaria Transmission Dynamics: Insights from Fractional Models and Numerical Simulation","authors":"Souad Bounouiga, Bilal Basti, Noureddine Benhamidouche","doi":"10.1002/adts.202400630","DOIUrl":"https://doi.org/10.1002/adts.202400630","url":null,"abstract":"This study presents an innovative mathematical model denoted as the fractional SIP(H)–SI(M) model, which aims to analyze and understand the dynamics of malaria transmission and spread. This model is distinguished by incorporating memory effects through fractional differential equations, allowing for a more accurate and realistic analysis of disease spread compared to traditional models. The proposed model is applied to Algeria by estimating its parameters using recent health data (from 2000). The results revealed that the disease-free equilibrium is stable only when the basic reproduction number is less than one, indicating that controlling the spread of malaria and possibly eradicating it can be achieved by implementing appropriate preventive measures. Simulations also demonstrated a direct correlation between the rate of infection transmission and an increase in the number of infected individuals, highlighting the need for swift action when signs of an outbreak emerge. Based on these findings, a set of preventive measures is recommended, including insecticide spraying programs, widespread distribution of insecticide-treated bed nets, and implementation of effective treatment protocols for infected individuals. This study also emphasizes the importance of continuous monitoring of health data and updating model parameters to ensure the effectiveness and sustainability of preventive measures.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"1 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-11-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142589063","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