Advanced Theory and Simulations最新文献

筛选
英文 中文
Hydration Pattern of Ionic Liquids in the Stabilization of Insulin Dimer: A Computational Perspective
IF 3.3 4区 工程技术
Advanced Theory and Simulations Pub Date : 2024-12-18 DOI: 10.1002/adts.202400943
Gopal Hema, Nallasivam Giri Lakshman, Kandhan Palanisamy, Muthuramalingam Prakash
{"title":"Hydration Pattern of Ionic Liquids in the Stabilization of Insulin Dimer: A Computational Perspective","authors":"Gopal Hema, Nallasivam Giri Lakshman, Kandhan Palanisamy, Muthuramalingam Prakash","doi":"10.1002/adts.202400943","DOIUrl":"https://doi.org/10.1002/adts.202400943","url":null,"abstract":"Choline [Cho]‐based ionic liquids (ILs) are biodegradable and soluble and have shown strong application in the protein stabilization and drug delivery. In this work, the stability of the insulin dimer is investigated in the presence of [Cho]‐based ILs containing three distinct anions (i.e., acetate [OAc], taurate [Tau], and geranate [Ger]). Molecular dynamics (MD) simulations and density functional theory (DFT) calculations explore insulin's stability and structure in the presence of ILs. MD analyses reveal that the insulin dimer is stabilized by non‐covalent interactions, with hydrogen bonds and anions in ILs playing key roles. Among them, [Cho][OAc] ILs show significantly better stabilization than other anions.This is due to the hydration patterns of acetate anion, which can be compared to Hofmeister series and chemical agent effects (i.e., kosmotrope and chaotrope). Further, non‐covalent interactions index and electron density analyses from the atoms‐in‐molecules theory approach are carried out to quantify the strength of non‐covalent interaction in ILs with water clusters (Wn, n = 0–6). Analyses show the significance of water molecules in the stabilization of insulin dimer in the presence of [Cho]‐based ILs. The study elucidates the role of ILs formulation concerning insulin dimers to improve the transdermal and oral drug delivery systems.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"29 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-12-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142841359","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
3W‐MultiHier: A Three Way Multi‐Hierarchical Model Enabled Deep Learning for Brain Tumor Classification in MRI Scans
IF 3.3 4区 工程技术
Advanced Theory and Simulations Pub Date : 2024-12-18 DOI: 10.1002/adts.202400752
Asmita Dixit, Manish Kumar Thakur
{"title":"3W‐MultiHier: A Three Way Multi‐Hierarchical Model Enabled Deep Learning for Brain Tumor Classification in MRI Scans","authors":"Asmita Dixit, Manish Kumar Thakur","doi":"10.1002/adts.202400752","DOIUrl":"https://doi.org/10.1002/adts.202400752","url":null,"abstract":"Accurate brain tumor detection and classification are vital for effective diagnosis and treatment planning in medical imaging. Despite advancements in deep learning, challenges such as multimodal complexity, small lesion segmentation, limited training data, and variability in tumor characteristics hinder precise tumor analysis in MRI scans. To address these issues, we propose the Three Way Multi‐Hierarchical Model (3W‐MultiHier) for tumor classification in MRI. 3W‐MultiHier employs a hybrid Capsule‐Transformer UNet (Capsule‐TransUNet) architecture, integrating capsule and transformer networks within the U‐Net framework. This enables the model to capture spatial hierarchies, long‐range dependencies, and global context, ensuring accurate tumor boundary segmentation. The model also incorporates Residual Network Version 2 ‐ Squeeze‐and‐Excitation Network (ResNetV2‐SENet), which excels at extracting complex features through deep hierarchical structures and feature recalibration. Additionally, the Vision Transformer ‐ Transfer Learning (ViT‐TL) pipeline enhances classification accuracy by leveraging fine‐grained hierarchical representations. Extensive evaluations on BraTS (2019, 2020, 2021) datasets demonstrate the superior performance of 3W‐MultiHier, achieving 99.8% accuracy with rapid training and low loss. These results highlight the model's efficiency in handling diverse datasets and its potential to improve clinical diagnostics by enabling precise, reliable brain tumor classification.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"72 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-12-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142841362","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 Comprehensive Review of the Pseudo‐Two‐Dimensional (P2D) Model: Model Development, Solutions Methods, and Applications
IF 3.3 4区 工程技术
Advanced Theory and Simulations Pub Date : 2024-12-18 DOI: 10.1002/adts.202401016
Arif Hussain, Zhiyu Mao, Mei Li, Moin Ahmed, Wenting Xu, Jing Zhang, Zhongwei Chen
{"title":"A Comprehensive Review of the Pseudo‐Two‐Dimensional (P2D) Model: Model Development, Solutions Methods, and Applications","authors":"Arif Hussain, Zhiyu Mao, Mei Li, Moin Ahmed, Wenting Xu, Jing Zhang, Zhongwei Chen","doi":"10.1002/adts.202401016","DOIUrl":"https://doi.org/10.1002/adts.202401016","url":null,"abstract":"Recently, a paradigm shift toward the tremendous use of portable and mobile consumer products is observed and it consequently increases the battery demand. Currently, lithium‐ion batteries (LIBs) are used in almost all kinds of devices, however, the increased usage of LIBs raises some safety concerns. For safe operation, it is necessary to investigate the all important chemical and physical features of LIBs. Several mathematical models are proposed such as equivalent circuit models (ECMs), physics‐based ECM and electrochemical models (EMs). Among them pseudo‐two‐dimensional (P2D) model is most famous and comprehensive physics‐based EM and used frequently to study the battery electrochemical phenomena. Hence, the focus of this review work is to summarize the reported literature on the P2D model governing laws, its simplified models, coupled models, solution techniques, parameter analysis, and its applications. The literature survey shows that the P2D and its simplified models are very helpful to analyze the important aspects of LIBs such as state of charge, state of health, recycling, battery manufacturing and design etc. Also, it can be seen that no single model can be fit to study every aspect of LIBs and design a comprehensive battery management system (BMS) but different models can be used to address the specific applications.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"38 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-12-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142841364","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
Detection of E-coli Bacteria Utilizing High Performance Ag-BaTiO3 Heterostructure Based Plasmonic Sensor 利用基于 Ag-BaTiO3 异质结构的高性能等离子传感器检测大肠杆菌
IF 3.3 4区 工程技术
Advanced Theory and Simulations Pub Date : 2024-12-17 DOI: 10.1002/adts.202400931
Adarsh Chandra Mishra, Anuj K. Sharma, Pooja Lohia, D. K. Dwivedi
{"title":"Detection of E-coli Bacteria Utilizing High Performance Ag-BaTiO3 Heterostructure Based Plasmonic Sensor","authors":"Adarsh Chandra Mishra, Anuj K. Sharma, Pooja Lohia, D. K. Dwivedi","doi":"10.1002/adts.202400931","DOIUrl":"https://doi.org/10.1002/adts.202400931","url":null,"abstract":"A systematic investigation of the performance of CaF<sub>2</sub>-Ag-BaTiO<sub>3</sub> heterostructure based SPR sensor has been performed. The article focuses on the point that a suitable dielectric layer and precise optimization process can lead to high performance. E-coli bacterial is considered as analyte medium. The sensor design is optimized by simultaneous varying the thickness of Ag (d<sub>M</sub>) and BaTiO<sub>3</sub> (d<sub>A</sub>) at wavelength (λ) = 1000 nm which provided an optimized figure of merit (FOM) of 4510 RIU<sup>−1</sup> at d<sub>M</sub> = 48.1 and d<sub>A</sub> = 3.2 nm. Further, FOM is again enhanced by simultaneous optimization of wavelength and thickness of BaTiO<sub>3</sub> which provided an FOM of 9108 RIU<sup>−1</sup> at λ = 992 and d<sub>A</sub> = 3.3 nm at fixed d<sub>M</sub> = 48.1 nm. This is designated as final optimum radiation damping (ORD) condition for the proposed sensor design. The power loss curve and normalized electric field are plotted at ORD condition leads to the FWHM of 0.0200° and sensitivity of 182.17 deg. RIU<sup>−1</sup> with power loss ratio of 2.59 and field enhancement factor of 1.06. The combined performance factor (CPF) at optimized parameters is 24276.79 µm<sup>4</sup>/RIU which enables the realization of sensor more practically.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"14 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-12-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142832918","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
Superlattice Thermal Modulation in MoS2 by Defect Engineering
IF 3.3 4区 工程技术
Advanced Theory and Simulations Pub Date : 2024-12-17 DOI: 10.1002/adts.202401199
Riccardo Dettori, Francesco Siddi, Luciano Colombo, Claudio Melis
{"title":"Superlattice Thermal Modulation in MoS2 by Defect Engineering","authors":"Riccardo Dettori, Francesco Siddi, Luciano Colombo, Claudio Melis","doi":"10.1002/adts.202401199","DOIUrl":"https://doi.org/10.1002/adts.202401199","url":null,"abstract":"&lt;span data-altimg=\"/cms/asset/fc5c8836-5fbb-4e79-845d-50144f18a4dc/adts202401199-math-0002.png\"&gt;&lt;/span&gt;&lt;mjx-container ctxtmenu_counter=\"186\" 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/adts202401199-math-0002.png\"&gt;&lt;mjx-semantics&gt;&lt;mjx-msub data-semantic-children=\"0,1\" data-semantic- data-semantic-role=\"unknown\" data-semantic-speech=\"upper M o upper S 2\" data-semantic-type=\"subscript\"&gt;&lt;mjx-mi data-semantic-font=\"normal\" data-semantic- data-semantic-parent=\"2\" data-semantic-role=\"unknown\" data-semantic-type=\"identifier\"&gt;&lt;mjx-c&gt;&lt;/mjx-c&gt;&lt;mjx-c&gt;&lt;/mjx-c&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-semantics&gt;&lt;/mjx-math&gt;&lt;mjx-assistive-mml display=\"inline\" unselectable=\"on\"&gt;&lt;math altimg=\"urn:x-wiley:25130390:media:adts202401199:adts202401199-math-0002\" display=\"inline\" location=\"graphic/adts202401199-math-0002.png\" xmlns=\"http://www.w3.org/1998/Math/MathML\"&gt;&lt;semantics&gt;&lt;msub data-semantic-=\"\" data-semantic-children=\"0,1\" data-semantic-role=\"unknown\" data-semantic-speech=\"upper M o upper S 2\" data-semantic-type=\"subscript\"&gt;&lt;mi data-semantic-=\"\" data-semantic-font=\"normal\" data-semantic-parent=\"2\" data-semantic-role=\"unknown\" data-semantic-type=\"identifier\"&gt;MoS&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;/msub&gt;${rm MoS_2}$&lt;/annotation&gt;&lt;/semantics&gt;&lt;/math&gt;&lt;/mjx-assistive-mml&gt;&lt;/mjx-container&gt; is one of the most investigated and promising transition-metal dichalcogenides. Its popularity stems from the interesting properties of the monolayer phase, which can serve as the fundamental block for numerous applications. In this paper, an atomistic perspective on the modulation of thermal transport properties in monolayer &lt;span data-altimg=\"/cms/asset/a1973066-4ca8-4cec-bc59-4b4da4531106/adts202401199-math-0003.png\"&gt;&lt;/span&gt;&lt;mjx-container ctxtmenu_counter=\"187\" 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/adts202401199-math-0003.png\"&gt;&lt;mjx-semantics&gt;&lt;mjx-msub data-semantic-children=\"0,1\" data-semantic- data-semantic-role=\"unknown\" data-semantic-speech=\"upper M o upper S 2\" data-semantic-type=\"subscript\"&gt;&lt;mjx-mi data-semantic-font=\"normal\" data-semantic- data-semantic-parent=\"2\" data-semantic-role=\"unknown\" data-semantic-type=\"identifier\"&gt;&lt;mjx-c&gt;&lt;/mjx-c&gt;&lt;mjx-c&gt;&lt;/mjx-c&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\" ","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"59 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-12-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142832787","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
Computational Insights into the Stability, Mechanical, Optoelectronic, and Thermoelectric Characteristics Investigation on Lead‐Based Double Perovskites of (Cs2, K2, Rb2)PbCl6: Promising Candidates for Optoelectronic Applications
IF 3.3 4区 工程技术
Advanced Theory and Simulations Pub Date : 2024-12-16 DOI: 10.1002/adts.202400938
M. A. Ghebouli, K. Bouferrache, Faisal Katib Alanazi, B. Ghebouli, M. Fatmi
{"title":"Computational Insights into the Stability, Mechanical, Optoelectronic, and Thermoelectric Characteristics Investigation on Lead‐Based Double Perovskites of (Cs2, K2, Rb2)PbCl6: Promising Candidates for Optoelectronic Applications","authors":"M. A. Ghebouli, K. Bouferrache, Faisal Katib Alanazi, B. Ghebouli, M. Fatmi","doi":"10.1002/adts.202400938","DOIUrl":"https://doi.org/10.1002/adts.202400938","url":null,"abstract":"Lead‐based double perovskites are studied in the cubic phase using the generalized gradient approximation and the modified Becke–Johnson (mBJ‐GGA) functionals as implemented in the Wien2K code. Goldschmidt tolerance factor and octahedral factor, formation enthalpy, and formation energy translate the structural, chemical, and thermodynamic stability of double perovskites studied. Phonon band structures and elastic moduli ensure the dynamic and mechanical stability of (<jats:italic>Cs</jats:italic><jats:sub>2</jats:sub>, <jats:italic>K</jats:italic><jats:sub>2</jats:sub>, <jats:italic>Rb</jats:italic><jats:sub>2</jats:sub>)<jats:italic>PbCl</jats:italic><jats:sub>6</jats:sub>. An intermediate band appears in the conduction band and the fundamental transition takes place between 3p‐Cl state and 6p‐Pb site. The refractive index of double perovskites (<jats:italic>Cs</jats:italic><jats:sub>2</jats:sub>, <jats:italic>K</jats:italic><jats:sub>2</jats:sub>, <jats:italic>Rb</jats:italic><jats:sub>2</jats:sub>)<jats:italic>PbCl</jats:italic><jats:sub>6</jats:sub> in the visible and ultraviolet light hold a huge advantage for solar cell applications. The wide dielectric constant of double perovskites under study makes them capable for absorbing energy between 1 and 5 eV, and are suitable for solar power applications. (<jats:italic>Cs</jats:italic><jats:sub>2</jats:sub>, <jats:italic>K</jats:italic><jats:sub>2</jats:sub>, <jats:italic>Rb</jats:italic><jats:sub>2</jats:sub>)<jats:italic>PbCl</jats:italic><jats:sub>6</jats:sub> have positive Seebeck coefficient, which reveals that p‐type charge carriers are dominant for enhancing their performance. <jats:italic>Cs</jats:italic><jats:sub>2</jats:sub><jats:italic>PbCl</jats:italic><jats:sub>6</jats:sub> has positive thermal conductivity for both n‐type and p‐type character. (<jats:italic>K</jats:italic><jats:sub>2</jats:sub>, <jats:italic>Rb</jats:italic><jats:sub>2</jats:sub>)<jats:italic>PbCl</jats:italic><jats:sub>6</jats:sub> have positive thermal conductivity for n‐type character. The complete analysis reveals that they are potentially significant candidates for future solar cells and energy harvesting devices.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"22 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-12-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142825008","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
Unraveling Temperature Distribution Within Crystalline Silicon PV Modules by Different Finite Element Method-Based Thermal Modeling Approaches
IF 3.3 4区 工程技术
Advanced Theory and Simulations Pub Date : 2024-12-13 DOI: 10.1002/adts.202401026
Špela Tomšič, Benjamin Lipovšek, Matevž Bokalič, Marko Topič
{"title":"Unraveling Temperature Distribution Within Crystalline Silicon PV Modules by Different Finite Element Method-Based Thermal Modeling Approaches","authors":"Špela Tomšič, Benjamin Lipovšek, Matevž Bokalič, Marko Topič","doi":"10.1002/adts.202401026","DOIUrl":"https://doi.org/10.1002/adts.202401026","url":null,"abstract":"In this work, the steady-state spatial temperature distribution in commercial high-efficiency crystalline silicon PV modules is studied using different FEM-based thermal models that encompass conductive, convective, and radiative heat transfer mechanisms. The results show that the lateral temperature distribution within the PV module depends on the module inclination angle and may be highly inhomogeneous, with a temperature difference of ≈5 °C between its warmest and coolest solar cells. Furthermore, It is demonstrated that wind plays a crucial role in determining the operating temperature of PV devices. Specifically, it is shown that forced convection has an even more significant positive effect at higher wind speeds and larger PV module dimensions since the transformation of laminar to turbulent wind contributes to additional cooling. Finally, the power losses associated with the lateral temperature variations across the PV module are analyzed. The results show that the effect of temperature inhomogeneity plays a negligible role in the performance of standard single-junction silicon PV modules due to a very small temperature coefficient of the solar cell short-circuit current.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-12-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142820743","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
Multiple Fano Resonance with Excellent Sensing in Rake-Shaped Graphene Nanostructure
IF 3.3 4区 工程技术
Advanced Theory and Simulations Pub Date : 2024-12-12 DOI: 10.1002/adts.202400707
Guijun Li
{"title":"Multiple Fano Resonance with Excellent Sensing in Rake-Shaped Graphene Nanostructure","authors":"Guijun Li","doi":"10.1002/adts.202400707","DOIUrl":"https://doi.org/10.1002/adts.202400707","url":null,"abstract":"This study introduces a rake-shaped graphene nanostructure and investigates multiple Fano resonances and its sensing application by using finite-difference time-domain (FDTD) simulations method. Here, the dependence of structural parameters, Fermi levels, and the incidence angle and polarization of the input wave on optical transmission spectra is aimed at investigating. The results show that tunable multiple Fano resonances can be achieved in the rake-shaped graphene nanostructure. In addition, the sensing characteristics based on the multi-Fano resonance in rake-shaped graphene nanostructure are also studied in the work. The research results show that the sensing sensitivity and figure of merit (FOM) can reach up to 2.1 THz/RIU and 3.3/RIU as a result of enhanced interaction between environmental substances and optical waves. These findings deepen the understanding of plasmonic resonances in graphene-based metasurfaces and emphasize their significant potential in sensing applications.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"21 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142810180","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
Phase Transition and Magnetic Suppression in Heusler Alloy IrMnAl
IF 3.3 4区 工程技术
Advanced Theory and Simulations Pub Date : 2024-12-12 DOI: 10.1002/adts.202401151
Himanshu Joshi, Amel Laref, Andre Yvaz, Dibya Prakash Rai
{"title":"Phase Transition and Magnetic Suppression in Heusler Alloy IrMnAl","authors":"Himanshu Joshi, Amel Laref, Andre Yvaz, Dibya Prakash Rai","doi":"10.1002/adts.202401151","DOIUrl":"https://doi.org/10.1002/adts.202401151","url":null,"abstract":"This study conducts a comprehensive first-principles investigation of the IrMnAl Heusler alloy, highlighting its magnetic properties and assessing the effects of pressure-induced phase shift. The limitation of Generalized Gradient Approximation (GGA) in accurately representing the magnetic behaviour of the compound is addressed by employing the GGA+U (Hubbard potential) approach, which more effectively captures the electronic features. At 5.6 GPa pressure, a novel structural phase transition from the cubic F &lt;span data-altimg=\"/cms/asset/03b5a942-f1c0-4fea-8cc1-fdb6b713e67b/adts202401151-math-0001.png\"&gt;&lt;/span&gt;&lt;mjx-container ctxtmenu_counter=\"2\" 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/adts202401151-math-0001.png\"&gt;&lt;mjx-semantics&gt;&lt;mjx-mover data-semantic-children=\"0,1\" data-semantic- data-semantic-role=\"integer\" data-semantic-speech=\"ModifyingAbove 4 With bar\" data-semantic-type=\"overscore\"&gt;&lt;mjx-over style=\"padding-bottom: 0.105em; margin-bottom: -0.544em;\"&gt;&lt;mjx-mo data-semantic- data-semantic-parent=\"2\" data-semantic-role=\"overaccent\" data-semantic-type=\"operator\"&gt;&lt;mjx-stretchy-h style=\"width: 0.5em;\"&gt;&lt;mjx-ext&gt;&lt;mjx-c&gt;&lt;/mjx-c&gt;&lt;/mjx-ext&gt;&lt;/mjx-stretchy-h&gt;&lt;/mjx-mo&gt;&lt;/mjx-over&gt;&lt;mjx-base&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\"&gt;&lt;mjx-c&gt;&lt;/mjx-c&gt;&lt;/mjx-mn&gt;&lt;/mjx-base&gt;&lt;/mjx-mover&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:adts202401151:adts202401151-math-0001\" display=\"inline\" location=\"graphic/adts202401151-math-0001.png\" xmlns=\"http://www.w3.org/1998/Math/MathML\"&gt;&lt;semantics&gt;&lt;mover accent=\"true\" data-semantic-=\"\" data-semantic-children=\"0,1\" data-semantic-role=\"integer\" data-semantic-speech=\"ModifyingAbove 4 With bar\" data-semantic-type=\"overscore\"&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;4&lt;/mn&gt;&lt;mo data-semantic-=\"\" data-semantic-parent=\"2\" data-semantic-role=\"overaccent\" data-semantic-type=\"operator\"&gt;¯&lt;/mo&gt;&lt;/mover&gt;$bar{4}$&lt;/annotation&gt;&lt;/semantics&gt;&lt;/math&gt;&lt;/mjx-assistive-mml&gt;&lt;/mjx-container&gt; 3 m, to the P &lt;span data-altimg=\"/cms/asset/ce425669-921e-4381-ad0a-13fc6ce2a3b7/adts202401151-math-0002.png\"&gt;&lt;/span&gt;&lt;mjx-container ctxtmenu_counter=\"3\" 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/adts202401151-math-0002.png\"&gt;&lt;mjx-semantics&gt;&lt;mjx-mover data-semantic-children=\"0,1\" data-semantic- data-semantic-role=\"integer\" data-semantic-speech=\"ModifyingAbove 4 With bar\" data-semantic-type=\"overscore\"&gt;&lt;mjx-over style=\"padding-bottom: 0.105em; margin-bottom: -0.544em;\"","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"44 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142810171","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
Realistic Estimation of Critical Exponents for Predicting the Magnetocaloric Effect in La0.7Sr0.3–xSmxMn0.95Ni0.05O3 (x = 0, 0.05, 0.10, 0.15) Manganites
IF 3.3 4区 工程技术
Advanced Theory and Simulations Pub Date : 2024-12-10 DOI: 10.1002/adts.202400933
Hanen Hammami, Chahra Amairia
{"title":"Realistic Estimation of Critical Exponents for Predicting the Magnetocaloric Effect in La0.7Sr0.3–xSmxMn0.95Ni0.05O3 (x = 0, 0.05, 0.10, 0.15) Manganites","authors":"Hanen Hammami, Chahra Amairia","doi":"10.1002/adts.202400933","DOIUrl":"https://doi.org/10.1002/adts.202400933","url":null,"abstract":"In this article, is introduce a calculation approach derived from integrating the Landau theory with the Arrott–Noakes equation. Employing a creative formulation, is conduct simulations to explore the magnetic entropy change, &lt;span data-altimg=\"/cms/asset/c5e07f1f-d7e1-434f-bdd2-f158c3b5c60a/adts202400933-math-0001.png\"&gt;&lt;/span&gt;&lt;mjx-container ctxtmenu_counter=\"2\" 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/adts202400933-math-0001.png\"&gt;&lt;mjx-semantics&gt;&lt;mjx-mrow data-semantic-children=\"6\" data-semantic-content=\"0\" data-semantic- data-semantic-role=\"negative\" data-semantic-speech=\"minus normal upper Delta normal upper S Subscript normal upper M\" data-semantic-type=\"prefixop\"&gt;&lt;mjx-mo data-semantic- data-semantic-operator=\"prefixop,−\" data-semantic-parent=\"7\" data-semantic-role=\"subtraction\" data-semantic-type=\"operator\" rspace=\"1\" style=\"margin-left: 0.056em;\"&gt;&lt;mjx-c&gt;&lt;/mjx-c&gt;&lt;/mjx-mo&gt;&lt;mjx-mrow data-semantic-annotation=\"clearspeak:unit\" data-semantic-children=\"1,4\" data-semantic-content=\"5\" data-semantic- data-semantic-parent=\"7\" 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=\"6\" data-semantic-role=\"greekletter\" 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=\"6\" 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=\"2,3\" data-semantic- data-semantic-parent=\"6\" 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=\"4\" 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-mi data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"normal\" data-semantic- data-semantic-parent=\"4\" data-semantic-role=\"latinletter\" data-semantic-type=\"identifier\" size=\"s\"&gt;&lt;mjx-c&gt;&lt;/mjx-c&gt;&lt;/mjx-mi&gt;&lt;/mjx-script&gt;&lt;/mjx-msub&gt;&lt;/mjx-mrow&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:adts202400933:adts202400933-math-0001\" display=\"inline\" location=\"graphic/adts202400933-math-0001.png\" xmlns=\"http://www.w3.org/1998/Math/MathML\"&gt;&lt;semantics&gt;&lt;mrow data-semantic-=\"\" data-semantic-children=\"6\" data-semantic-content=\"0\" data-semantic-role=\"negative\" data-semantic-speech=\"minus normal upper Delta normal upper S Subscript normal upper M\" data-semantic-type=\"prefixop\"&gt;&lt;mo data-semantic-=\"\" data-semantic-operator=\"prefixop,−\" data-semantic-parent=\"7\" data-semantic-role=\"subtraction\" data-semantic-type=\"opera","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"41 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142797789","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
0
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
相关产品
×
本文献相关产品
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信