Advanced Theory and Simulations最新文献

{"title":"Predicting Polyolefin Microstructure: A Parallelized Multidimensional Model for Metallocene-Catalyzed Copolymerization of Propylene and 1-Decene","authors":"Franco Herrero, Adriana Brandolin, Claudia Sarmoria, Mariano Asteasuain","doi":"10.1002/adts.202401072","DOIUrl":"https://doi.org/10.1002/adts.202401072","url":null,"abstract":"This work explores the copolymerization of propylene and 1-decene using homogeneous metallocene catalysts to optimize polyolefin functionalization. A detailed mathematical model is developed with experimental validation employing the method of moments and probability generating functions to predict average molecular properties, the molecular weight distribution, the copolymer composition distribution, and the joint molecular weight distribution-copolymer composition distribution. To efficiently handle computational resources, the model code is parallelized. This comprehensive model allows for explaining in detail the copolymer's microstructure under various semibatch reactor conditions. Moreover, the model is a powerful tool for selecting reaction conditions to synthesize materials with desired properties.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"41 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-12-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142884770","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":"Statistical, Bottom-Up Model for Chemical Diffusion Based on Atomic Vacancy Sublattice Configurations in Layered Lithium Nickel Oxide Cathode Materials","authors":"Stéphane B. Olou'ou Guifo, Jonathan E. Mueller, Torsten Markus","doi":"10.1002/adts.202400917","DOIUrl":"https://doi.org/10.1002/adts.202400917","url":null,"abstract":"To investigate the influence of the local environment on Li-ion diffusivity in layered lithium nickel oxide (Li_<i>x</i>NiO₂) cathodes, a bottom-up, multiscale-modeling approach is applied, utilizing density functional theory (DFT) with corrected Coulomb and van der Waals interactions to describe the energy-structure relationship of Li_<i>x</i>NiO₂ (<i>x</i> = 0 – 1) in good agreement with previous experiments. The UNiversal CLuster Expansion (UNCLE) is employed to construct high-probability Li–vacancy configurations and the Nudged Elastic Band (NEB) method to compute energy barriers for representative Li diffusion mechanisms. By fitting a cluster expansion model to these barriers, diffusion barriers are determined for all possible Li–vacancy configurations within a nearest-neighbor approximation. Based on this description, Li-concentration-dependent diffusion coefficients are predicted for the entire Li-concentration range. For the Li_<i>x</i>NiO₂ crystal lattice, the computed Li chemical diffusivities well lie within experimental ranges, namely 10 – 10 cm² s⁻¹, at room temperature with activation energies around 37.9 kJ mol⁻¹. The maximum diffusivity of 4.23 × 10 cm² s⁻¹ is identified at <i>x</i> = 0.63. The new analytical, self-consistent approach here relies on configurational samplings of individual atomistic mechanisms and can be applied to investigate diffusion properties in further dilute and concentrated alloy systems more efficiently than common numerical procedures.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"122 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-12-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142874383","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":"Enhanced Adsorption Properties of Noble Metal Modified MoS2/WS2 Heterojunctions","authors":"Kewei Gao, Haixia Chen, Jijun Ding, Mingya Yang, Haiwei Fu, Jianhong Peng","doi":"10.1002/adts.202400949","DOIUrl":"https://doi.org/10.1002/adts.202400949","url":null,"abstract":"MoS₂/WS₂ in-plane heterojunction is constructed using density functional theory (DFT), and its adsorption properties for different gas molecules (CO, CO₂, NO₂, H₂S, SO₂, and SO₃) are analyzed. Results indicate that the heterojunction exhibits excellent selection toward S-series gas molecules (H₂S, SO₂, and SO₃), particularly SO₃. The adsorption energy is determined to be −3.67 eV. Then, the adsorption properties of the heterojunction are further improved by noble metal (Ag, Au, and Pt) modification. Noble metal atoms alter the surface potential energy of the heterojunction, resulting in stronger adsorption activity. For instance, the binding energies of noble metals in the Ag-MoS₂/WS₂, Au-MoS₂/WS₂, and Pt-MoS₂/WS₂ systems are −1.03, −1.04, and −2.76 eV, respectively. Additionally, there has been a significant alteration in their bandgaps. Notably, the bandgap of Pt-MoS₂/WS₂ has decreased to 1.42 eV (24.16%), which is the most pronounced change. Then, the charge density difference and density of states of noble metal-modified MoS₂/WS₂ heterojunction adsorbed SO₃ are analyzed. The results demonstrate that the adsorption capacity of a noble metal-modified system for SO₃ is enhanced. Finally, raising the temperature can accelerate gas molecule desorption from the system. Combining all calculation results, Ag-MoS₂/WS₂ in-plane heterojunction can be used as a candidate gas-sensitive material for detecting SO₃ at room temperature (300 K). The Pt-MoS₂/WS₂ in-plane heterojunction is demonstrated to possess effective adsorbent properties for trapping SO₃ gas molecules at room temperature. This provides a new idea and theoretical basis for gas sensor development.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"52 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-12-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142857553","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 Normalizing Flow Based Validity-Preserving Inverse-Design Model for Nanoscale MOSFETs","authors":"Aasim Ashai, Oves Badami, Biplab Sarkar","doi":"10.1002/adts.202400988","DOIUrl":"https://doi.org/10.1002/adts.202400988","url":null,"abstract":"A two-stage inverse model for the design of gate-all-around nanowire metal oxide semiconductor field effect transistors (MOSFETs) is proposed in this article. The proposed model first validates the selection of output characteristics using a normalizing flow based generative model, and then predicts the device parameters corresponding to the valid output characteristics using a cascade of inverse and forward artificial neural networks (ANNs). This accurately captures any out-of-distribution datapoint in the output characteristics distribution and computes the device parameters through the inverse ANN, avoiding any conflicts created by non-unique mappings. The two-stage model instantly predicts possible device designs for a target output characteristic set without going for multiple iterations to arrive at a device-design, highlighting the accuracy and robustness of the model.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"20 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-12-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142857552","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":"Modifying the Electronic and Magnetic Properties of ZrO2 Monolayer Through Sp Doping: A First-Principles Study","authors":"Huynh Thi Phuong Thuy, Vo Van On, J. Guerrero-Sanchez, D. M. Hoat","doi":"10.1002/adts.202401253","DOIUrl":"https://doi.org/10.1002/adts.202401253","url":null,"abstract":"Designing 2D materials for multifunctional applications becomes increasingly important because of the development of diminutive devices. In this work, &lt;span data-altimg=\"/cms/asset/a4f64bb8-b16e-48ce-b341-6e68fa62c389/adts202401253-math-0002.png\"&gt;&lt;/span&gt;&lt;img alt=\"mathematical equation\" src=\"/cms/asset/a4f64bb8-b16e-48ce-b341-6e68fa62c389/adts202401253-math-0002.png\"/&gt; doping with non-transition metals (M@&lt;span data-altimg=\"/cms/asset/ca1885ef-ce0b-4233-8473-c68221a9e787/adts202401253-math-0003.png\"&gt;&lt;/span&gt;&lt;img alt=\"mathematical equation\" src=\"/cms/asset/ca1885ef-ce0b-4233-8473-c68221a9e787/adts202401253-math-0003.png\"/&gt; systems; M = Na, Mg, Al, and Si) and nonmetals (X@&lt;span data-altimg=\"/cms/asset/bca2c138-f2b4-4559-9ebe-11a7985ea082/adts202401253-math-0004.png\"&gt;&lt;/span&gt;&lt;img alt=\"mathematical equation\" src=\"/cms/asset/bca2c138-f2b4-4559-9ebe-11a7985ea082/adts202401253-math-0004.png\"/&gt; systems; X = B, C, N, and F) is proposed to modify the electronic and magnetic properties of &lt;span data-altimg=\"/cms/asset/92e85355-1c3c-4205-b226-44d048d4a7c0/adts202401253-math-0005.png\"&gt;&lt;/span&gt;&lt;img alt=\"mathematical equation\" src=\"/cms/asset/92e85355-1c3c-4205-b226-44d048d4a7c0/adts202401253-math-0005.png\"/&gt; monolayer. Pristine monolayer is a 2D insulator with a large bandgap of 4.40(6.08) eV obtained from standard(hybrid)-based calculations. The monolayer is magnetized with total magnetic moments of 3.00, 2.00, and 1.00 &lt;span data-altimg=\"/cms/asset/441344d9-1071-4af2-9a49-758989e8fe27/adts202401253-math-0006.png\"&gt;&lt;/span&gt;&lt;img alt=\"mathematical equation\" src=\"/cms/asset/441344d9-1071-4af2-9a49-758989e8fe27/adts202401253-math-0006.png\"/&gt; upon doping with Na, Mg, and Al metals, respectively. In these cases, magnetic properties are produced mainly by O atoms around doping sites. Meanwhile, Si doping induces no magnetism in &lt;span data-altimg=\"/cms/asset/cb421ba6-30e4-42b3-9fad-7a9fbdfaa1b5/adts202401253-math-0007.png\"&gt;&lt;/span&gt;&lt;img alt=\"mathematical equation\" src=\"/cms/asset/cb421ba6-30e4-42b3-9fad-7a9fbdfaa1b5/adts202401253-math-0007.png\"/&gt; monolayer, preserving its nonmagnetic nature. However, the bandgap suffers from a large reduction of the order of 22.27%. The monolayer magnetization is also achieved by doping with B, C, N, and F atoms, where total magnetic moments of 3.00, 2.00, 1.00, and 0.97 &lt;span data-altimg=\"/cms/asset/06fe58ee-7b90-4b17-8561-ca1d156461ac/adts202401253-math-0008.png\"&gt;&lt;/span&gt;&lt;img alt=\"mathematical equation\" src=\"/cms/asset/06fe58ee-7b90-4b17-8561-ca1d156461ac/adts202401253-math-0008.png\"/&gt; are obtained, respectively. For &lt;span data-altimg=\"/cms/asset/fb813855-300f-4b10-92bc-5fd0f8625180/adts202401253-math-0009.png\"&gt;&lt;/span&gt;&lt;img alt=\"mathematical equation\" src=\"/cms/asset/fb813855-300f-4b10-92bc-5fd0f8625180/adts202401253-math-0009.png\"/&gt;-type doping cases, nonmetal impurities produce mainly magnetic properties, meanwhile, Zr atoms generate mainly the magnetism of F-doped &lt;span data-altimg=\"/cms/asset/9785b21b-c9e8-4c8e-8c4f-d8651d683e23/adts202","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"30 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-12-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142857852","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":"Analysis of Shannon Entropy and Quantum States of a Confined Hydrogen Atom Screened by the Hellmann Potential","authors":"Kirtee Kumar, Vinod Prasad","doi":"10.1002/adts.202401194","DOIUrl":"https://doi.org/10.1002/adts.202401194","url":null,"abstract":"This study investigates the impact of spatial confinement and the Hellmann potential on the Shannon entropy of a hydrogenic atom. A hydrogenic atom screened by the Hellmann potential and confined within an impenetrable spherical potential is analyzed. The Schrödinger equation is solved numerically using the finite difference method to determine energy eigenvalues and wavefunctions. These wavefunctions are examined in both position and momentum spaces to calculate the Shannon entropy in position space &lt;span data-altimg=\"/cms/asset/2ed86cb3-e2c1-4cf5-b3ec-c80dbf10d325/adts202401194-math-0001.png\"&gt;&lt;/span&gt;&lt;mjx-container ctxtmenu_counter=\"6\" 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/adts202401194-math-0001.png\"&gt;&lt;mjx-semantics&gt;&lt;mjx-msub data-semantic-children=\"0,1\" data-semantic- data-semantic-role=\"latinletter\" data-semantic-speech=\"upper S Subscript rho\" data-semantic-type=\"subscript\"&gt;&lt;mjx-mi data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"italic\" 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; margin-left: -0.032em;\"&gt;&lt;mjx-mi data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"italic\" data-semantic- data-semantic-parent=\"2\" data-semantic-role=\"greekletter\" 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-semantics&gt;&lt;/mjx-math&gt;&lt;mjx-assistive-mml display=\"inline\" unselectable=\"on\"&gt;&lt;math altimg=\"urn:x-wiley:25130390:media:adts202401194:adts202401194-math-0001\" display=\"inline\" location=\"graphic/adts202401194-math-0001.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=\"latinletter\" data-semantic-speech=\"upper S Subscript rho\" data-semantic-type=\"subscript\"&gt;&lt;mi data-semantic-=\"\" data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"italic\" data-semantic-parent=\"2\" data-semantic-role=\"latinletter\" data-semantic-type=\"identifier\"&gt;S&lt;/mi&gt;&lt;mi data-semantic-=\"\" data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"italic\" data-semantic-parent=\"2\" data-semantic-role=\"greekletter\" data-semantic-type=\"identifier\"&gt;ρ&lt;/mi&gt;&lt;/msub&gt;$S_rho$&lt;/annotation&gt;&lt;/semantics&gt;&lt;/math&gt;&lt;/mjx-assistive-mml&gt;&lt;/mjx-container&gt;, the Shannon entropy in momentum space &lt;span data-altimg=\"/cms/asset/1c9a9dae-d664-4695-acac-cc1a1694b59f/adts202401194-math-0002.png\"&gt;&lt;/span&gt;&lt;mjx-container ctxtmenu_counter=\"7\" 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/adts202401194-math-0002.png\"&gt;&lt;mjx-semantics&gt;&lt;mjx-msub data-semantic-children=\"0,1\" data-semantic- data-semantic-role=\"latinletter\" data-semantic-speech=\"upper S Subscript gamma\" data-semantic-t","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"64 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-12-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142857851","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 of Fractional Order Financial Crime Model Using the Gegenbauer Wavelet Collocation Method","authors":"Manohara G, Kumbinarasaiah S","doi":"10.1002/adts.202400998","DOIUrl":"https://doi.org/10.1002/adts.202400998","url":null,"abstract":"The manuscript investigates the numerical approximation of the fractional mathematical model of the financial crime population dynamics by the Gegenbauer wavelet collocation method. The study aims to enhance the accuracy and efficiency of solving the underlying differential equations that describe these phenomena by utilizing the proposed technique. The financial crime model is a nonlinear coupled system of ordinary differential equations. Using the Gegenbauer wavelets, the novel operational matrices of integration are created. A nonlinear system of ordinary differential equations are transformed into a system of algebraic equations using the characteristics of the Gegenbauer wavelet expansions and the operational matrix of integration, which speeds up processing. Then, this system of algebraic equations is solved using the Newton-iterative technique to find the unknown Gegenbauer coefficients that help to obtain the approximate solution for the system. A numerical illustration is presented to show the efficacy and precision of the approach. The numerical results obtained from the projected approach are compared with the existing methods, such as NDSolve and Runge Kutta methods. These results show that the projected scheme is simple, reliable, and resilient. The findings suggest that this approach can be a powerful tool for researchers and practitioners in the financial sector, aiding in developing crime prevention and intervention strategies. The study concludes with suggestions for future research directions.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"1 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-12-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142849249","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":"Optimization of Separation Parameters for a Pneumatic Separation Device for Plastic Evidence at Explosion Sites","authors":"Yi Yuan, Tiansheng Wang, Zhicheng Shan, Lixue Yang, Hanwen Xie, Bin Cao, Ao Gao, Qiang Wang","doi":"10.1002/adts.202400547","DOIUrl":"https://doi.org/10.1002/adts.202400547","url":null,"abstract":"Extracting and recovering plastic evidence at explosion sites is important for police investigations. Pneumatic separation is an efficient recovery method that is simple and environmentally friendly. To improve the accuracy of material separation, it is necessary to fully understand the influence of internal flow fields and structural design when using a material evidence classification device at explosion sites. In this study, a combination of a simulation and experiments is used. The results from the simulation are used to design a pneumatic separation device that is applied to explosive separation experiments. The grade and recovery rate of the plastic materials are excellent, which confirms the suitability of the device to classify plastic evidence at explosion sites.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"22 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-12-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142841363","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":"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}

{"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}