Advanced Theory and Simulations最新文献

{"title":"Computational Exploration of Innovative Lead-Free DPs X2CdZnCl6 (X = Na and K) DFT Analysis of Optoelectronic, Mechanical and Thermoelectric Performance","authors":"Sonia Chebouki, Ouarda Nemiri, Faycal Oumelaz, Djamel Boudjaadar, Akila Boumaza, Rabab Benredouane, Şule Uğur, A. K. Kushwaha, Gökay Uğur","doi":"10.1002/adts.202401540","DOIUrl":"https://doi.org/10.1002/adts.202401540","url":null,"abstract":"Based on DFT computation, the physical properties of newlead-free double perovskites (DPs) X₂CdZnCl₆ (X = Na and K) is carried out within WIEN2K software. The measured formation energy (ΔE_f) and tolerance factor indicate the cubic structure stabilities of investigated materials. The lattice parameters of the compounds Na₂CdZnCl₆ and K₂CdZnCl₆ are equal to 9.98 A° and 10.05 A°, respectively. The examination of the electronic structure through nKTB-mBJ demonstrates that lead free DPs X₂CdZnCl₆ (X = Na and K) exhibit semiconducting behavior with direct bandgap energy. The analysis of optical parameters reveal that the examined compounds have a stronger absorption property in UV region and make them well suited for photovoltaic devices and next-generation technologies. Additionally, using BoltzTrap code, the thermoelectric characteristics are thoroughly examined. The highest Seebeck coefficient values 218.32 and 254.29 µV K⁻¹ for X = Na and K, respectively. According to calculations, the maximum ZT values of 0.7 for Na₂CdZnCl₆ and 0.73 for K₂CdZnCl₆ indicate their potential as promising materials for thermoelectric devices. The acquired figure of merit (ZT) values indictes that examined lead free DPs X₂CdZnCl₆ (X = Na and K) exhibit potential for implementation in thermoelectric devices.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-04-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143758360","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Insights into the Dynamics and Binding Mechanisms of the Alkhumra Virus NS2B/NS3 Protease: A Molecular Dynamics Study","authors":"Jurica Novak, Shivananda Kandagalla, Ramesh Sistla","doi":"10.1002/adts.202401406","DOIUrl":"https://doi.org/10.1002/adts.202401406","url":null,"abstract":"Alkhumra virus, a zoonotic pathogen in the Flaviviridae family, causes severe hemorrhagic fever in humans, yet vaccines and drugs remain unavailable. The nonstructural protein 2B (NS2B)/nonstructural protein 3 (NS3) NS2B/NS3 protease, essential for virion maturation, represents a promising therapeutic target. Structural and dynamical changes induced by NS2B cofactor binding to the NS3 protein are examined using all-atom molecular dynamics simulations. NS2B binding reduces the flexibility of NS3, particularly in contact regions, without altering its secondary structure. Non-bonding van der Waals and electrostatic interactions are identified as the primary driving forces in cofactor binding. The protonation states of catalytic triad residues significantly affect the active pocket's geometry. A drug repurposing campaign utilizing ensemble docking and molecular dynamics simulations identified three DrugBank compounds as potential NS2B/NS3 protease inhibitors. The catalytic serine residue with a deprotonated hydroxyl group contributes most significantly to the free energy of binding. These findings provide a detailed understanding of the molecular interactions underlying ligand binding to NS2B/NS3, offering valuable insights for developing effective inhibitors.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"58 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143736903","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":"Genetic Algorithm to Obtain Accurate Force Constants in Graphene","authors":"Wenjing Liu, Jinrong Xu, Shulei Gong, Wenrui Huang, Jiahui Hao, Jiangying Yu, Kai Huang, Ying Wang","doi":"10.1002/adts.202500124","DOIUrl":"https://doi.org/10.1002/adts.202500124","url":null,"abstract":"As fundamental quantum mechanical descriptors of crystalline lattice vibrational properties, phonons play a critical role in determining numerous macroscopic physical characteristics spanning thermal transport behavior and thermodynamic response functions. The precise determination of complete phonon spectra and their corresponding interatomic force constants continues to present substantial computational challenges, particularly in architecturally complex material systems. In this study, using graphene as a prototypical system, theoretical derivation of the phonon dispersion relations is presented through rigorous lattice dynamics formalism. The first- through eighth-nearest-neighbor force constants in the dynamical matrix are systematically determined via a self-consistent iterative genetic algorithm optimization framework. These derived parameters are further systematically validated through density functional theory simulations. The optimized interatomic force constants demonstrate remarkable fidelity in reproducing both the acoustic and optical phonon branches across the entire Brillouin zone, thereby establishing a comprehensive theoretical foundation for predictive calculations of temperature-dependent thermodynamic properties. The developed genetic algorithm optimization methodology shows significant transferability to diverse material systems, enabling precise alignment with inelastic neutron scattering and Raman spectroscopy measurements. This advancement provides a generalized computational tool for investigating lattice dynamics in complex material systems.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"63 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143723475","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":"Machine Learning-Based Optimization and Performance Enhancement of CH3NH3SnBr3 Perovskite Solar Cells with Different Charge Transport Materials Using SCAPS-1D and wxAMPS","authors":"Asadul Islam Shimul, M. A. Khan, Abu Rayhan, Avijit Ghosh","doi":"10.1002/adts.202500182","DOIUrl":"https://doi.org/10.1002/adts.202500182","url":null,"abstract":"Recent research focuses on enhancing the sustainability of perovskite solar cells (PSCs) by substituting lead with non-toxic materials, identifying tin-based perovskites such as CH₃NH₃SnBr₃ as a viable alternative. This study examines the efficacy of CH₃NH₃SnBr₃ as the absorber layer in conjunction with V₂O₅ as the hole transport layer (HTL) and several electron transport layers (ETLs), including C₆₀, IGZO, WS₂, and ZnSe. The study employs SCAPS-1D simulations to optimize parameters including doping concentration, thickness, and defect density, aiming to improve photovoltaic efficiency. The optimal configuration (FTO/WS₂/CH₃NH₃SnBr₃/V₂O₅/Au) attained a power conversion efficiency (PCE) of 33.54%, surpassing alternative ETL combinations. The results of the SCAPS-1D simulation are analyzed in comparison to those of the wxAMPS simulation. The machine learning model is developed to predict solar cell performance, achieving an accuracy of 82%. The findings underscore the significance of choosing appropriate ETL to enhance PSC efficiency and sustainability.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"21 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143695613","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":"Entropy Generation and Thermal Performance Analysis of MHD Ternary Hybrid Nanofluid Jeffery–Hamel Flow Under Heat Generation/Absorption","authors":"Dhahri Hacen, Mhimid Abdallah, Aamir Ali, Kezzar Mohamed, Sari Mohamed Rafik, Sahar Ahmed Idris, Ibrahim Mahariq","doi":"10.1002/adts.202401120","DOIUrl":"https://doi.org/10.1002/adts.202401120","url":null,"abstract":"Heat transfer and hydromagnetic flow of ternary hybrid nanofluids between non-parallel plates are presented in this research work. Lorentz force, nanoparticle shape, heat sink/source, non-linear solar radiation, and stretching/shrinking wall effects are considered. A polymer base fluid containing hybrid nanoparticles (i.e., <span data-altimg=\"/cms/asset/f577706d-fc67-4e03-960c-9c112ed22760/adts202401120-math-0001.png\"></span><mjx-container ctxtmenu_counter=\"1\" ctxtmenu_oldtabindex=\"1\" jax=\"CHTML\" role=\"application\" sre-explorer- style=\"font-size: 103%; position: relative;\" tabindex=\"0\"><mjx-math aria-hidden=\"true\" location=\"graphic/adts202401120-math-0001.png\"><mjx-semantics><mjx-mrow data-semantic-children=\"17,10,14\" data-semantic-content=\"8,12\" data-semantic- data-semantic-role=\"subtraction\" data-semantic-speech=\"normal upper F normal e 3 normal upper O 4 minus upper S upper W upper C upper N upper T minus upper M upper W upper C upper N upper T\" data-semantic-type=\"infixop\"><mjx-mrow data-semantic-annotation=\"clearspeak:unit\" data-semantic-children=\"0,3,6\" data-semantic-content=\"15,16\" data-semantic- data-semantic-parent=\"18\" data-semantic-role=\"implicit\" data-semantic-type=\"infixop\"><mjx-mi data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"normal\" data-semantic- data-semantic-parent=\"17\" data-semantic-role=\"latinletter\" data-semantic-type=\"identifier\"><mjx-c></mjx-c></mjx-mi><mjx-mo data-semantic-added=\"true\" data-semantic- data-semantic-operator=\"infixop,⁢\" data-semantic-parent=\"17\" data-semantic-role=\"multiplication\" data-semantic-type=\"operator\" style=\"margin-left: 0.056em; margin-right: 0.056em;\"><mjx-c></mjx-c></mjx-mo><mjx-msub data-semantic-children=\"1,2\" data-semantic- data-semantic-parent=\"17\" data-semantic-role=\"latinletter\" data-semantic-type=\"subscript\"><mjx-mi data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"normal\" data-semantic- data-semantic-parent=\"3\" data-semantic-role=\"latinletter\" data-semantic-type=\"identifier\"><mjx-c></mjx-c></mjx-mi><mjx-script style=\"vertical-align: -0.15em;\"><mjx-mn data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"normal\" data-semantic- data-semantic-parent=\"3\" data-semantic-role=\"integer\" data-semantic-type=\"number\" size=\"s\"><mjx-c></mjx-c></mjx-mn></mjx-script></mjx-msub><mjx-mo data-semantic-added=\"true\" data-semantic- data-semantic-operator=\"infixop,⁢\" data-semantic-parent=\"17\" data-semantic-role=\"multiplication\" data-semantic-type=\"operator\" style=\"margin-left: 0.056em; margin-right: 0.056em;\"><mjx-c></mjx-c></mjx-mo><mjx-msub data-semantic-children=\"4,5\" data-semantic- data-semantic-parent=\"17\" data-semantic-role=\"latinletter\" data-semantic-type=\"subscript\"><mjx-mi data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"normal\" data-semantic- data-semantic-parent=\"6\" data-semantic-role=\"latinletter\" data-semantic-type=\"identifier\"><mjx-c></mjx-c></mjx-mi><mjx-script style=\"vertical-align: -0.15em;\"><mjx-mn data-semantic-annotation=\"clearspe","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"46 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143672605","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 COMSOL-Based Study of the Electrical Transport Properties of Al/α-Al2O3/Al Josephson Junctions","authors":"Jianing Liu, Yingying Li, Junling Qiu, Xuefei Feng, Kaizhe Fan","doi":"10.1002/adts.202401315","DOIUrl":"https://doi.org/10.1002/adts.202401315","url":null,"abstract":"Superconducting Josephson junctions, as integral components of quantum circuits, are vital for the production of high-quality, reproducible, and scalable quantum chips. The aluminum tunnel junctions is currently regarded as one of the most high-performing and well-established Josephson junctions for application in quantum devices. Nonetheless, the critical current of the junctions is highly sensitive to its thickness, which significantly influences both the tunneling effect and the electrical properties of the device. This study develops a numerical model of the 3D Al/<span data-altimg=\"/cms/asset/7add7f3e-ee64-4158-b4e9-b4b9ded75f62/adts202401315-math-0003.png\"></span><mjx-container ctxtmenu_counter=\"10\" ctxtmenu_oldtabindex=\"1\" jax=\"CHTML\" role=\"application\" sre-explorer- style=\"font-size: 103%; position: relative;\" tabindex=\"0\"><mjx-math aria-hidden=\"true\" location=\"graphic/adts202401315-math-0003.png\"><mjx-semantics><mjx-mi data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"italic\" data-semantic- data-semantic-role=\"greekletter\" data-semantic-speech=\"alpha\" data-semantic-type=\"identifier\"><mjx-c></mjx-c></mjx-mi></mjx-semantics></mjx-math><mjx-assistive-mml display=\"inline\" unselectable=\"on\"><math altimg=\"urn:x-wiley:25130390:media:adts202401315:adts202401315-math-0003\" display=\"inline\" location=\"graphic/adts202401315-math-0003.png\" xmlns=\"http://www.w3.org/1998/Math/MathML\"><semantics><mi data-semantic-=\"\" data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"italic\" data-semantic-role=\"greekletter\" data-semantic-speech=\"alpha\" data-semantic-type=\"identifier\">α</mi>$alpha$</annotation></semantics></math></mjx-assistive-mml></mjx-container>-<span data-altimg=\"/cms/asset/08d9e0d2-862b-415d-b413-4c41ae1b5a2f/adts202401315-math-0004.png\"></span><mjx-container ctxtmenu_counter=\"11\" ctxtmenu_oldtabindex=\"1\" jax=\"CHTML\" role=\"application\" sre-explorer- style=\"font-size: 103%; position: relative;\" tabindex=\"0\"><mjx-math aria-hidden=\"true\" location=\"graphic/adts202401315-math-0004.png\"><mjx-semantics><mjx-mrow data-semantic-annotation=\"clearspeak:unit\" data-semantic-children=\"2,5\" data-semantic-content=\"6\" data-semantic- data-semantic-role=\"implicit\" data-semantic-speech=\"upper A l 2 normal upper O 3\" data-semantic-type=\"infixop\"><mjx-msub data-semantic-children=\"0,1\" data-semantic- data-semantic-parent=\"7\" data-semantic-role=\"unknown\" data-semantic-type=\"subscript\"><mjx-mi data-semantic-font=\"normal\" data-semantic- data-semantic-parent=\"2\" data-semantic-role=\"unknown\" data-semantic-type=\"identifier\"><mjx-c></mjx-c><mjx-c></mjx-c></mjx-mi><mjx-script style=\"vertical-align: -0.15em;\"><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\"><mjx-c></mjx-c></mjx-mn></mjx-script></mjx-msub><mjx-mo data-semantic-added=\"true\" data-semantic- data-semantic-operator=\"infixop,⁢\" data-semantic-parent=\"7\" data","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"70 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143675336","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 Electronic Structure and Binding Energy in Five-Electron GaAs/AlxGa1-xAs Quantum Dots Under Penetrable Confinement Potential","authors":"Yusuf Yakar, Bekir Çakır, Ayhan Özmen","doi":"10.1002/adts.202401375","DOIUrl":"https://doi.org/10.1002/adts.202401375","url":null,"abstract":"In this study, the calculation of average and orbital energies for the ground and excited configurations of five-electron quantum dots (QDs) is performed using the Quantum Genetic Algorithm (QGA) and Hartree-Fock Roothaan (HFR) methods. The average Coulomb and exchange energies of electron pairs, along with one-electron kinetic and Coulomb potential energies, are calculated as a function of the dot radius. A penetrable confinement potential is used as a model to investigate the effects of confinement on both average and orbital energies. Furthermore, this study examines how confinement influences electron probability densities inside and outside the quantum well for ground and excited state configurations. Additionally, the configuration-average binding energy is computed at two different values of the confinement potential. The main conclusion is that the average energy and binding energy go up when the confinement radius is reduced and eventually reach at a fixed value. Other energies rise steadily until reaching their maximum values, after which they decline rapidly as the dot radius continues to decrease. For configurations <span data-altimg=\"/cms/asset/5e24a8e6-5333-4576-b8f2-d6170b96ceea/adts202401375-math-0001.png\"></span><mjx-container ctxtmenu_counter=\"159\" ctxtmenu_oldtabindex=\"1\" jax=\"CHTML\" role=\"application\" sre-explorer- style=\"font-size: 103%; position: relative;\" tabindex=\"0\"><mjx-math aria-hidden=\"true\" location=\"graphic/adts202401375-math-0001.png\"><mjx-semantics><mjx-mrow data-semantic-annotation=\"clearspeak:unit\" data-semantic-children=\"0,3,4,7,8,9\" data-semantic-content=\"10,11,12,13,14\" data-semantic- data-semantic-role=\"implicit\" data-semantic-speech=\"1 normal s squared 2 normal s squared n l\" data-semantic-type=\"infixop\"><mjx-mn data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"normal\" data-semantic- data-semantic-parent=\"15\" data-semantic-role=\"integer\" data-semantic-type=\"number\"><mjx-c></mjx-c></mjx-mn><mjx-mo data-semantic-added=\"true\" data-semantic- data-semantic-operator=\"infixop,⁢\" data-semantic-parent=\"15\" data-semantic-role=\"multiplication\" data-semantic-type=\"operator\" style=\"margin-left: 0.056em; margin-right: 0.056em;\"><mjx-c></mjx-c></mjx-mo><mjx-msup data-semantic-children=\"1,2\" data-semantic- data-semantic-parent=\"15\" data-semantic-role=\"latinletter\" data-semantic-type=\"superscript\"><mjx-mi data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"normal\" data-semantic- data-semantic-parent=\"3\" data-semantic-role=\"latinletter\" data-semantic-type=\"identifier\"><mjx-c></mjx-c></mjx-mi><mjx-script style=\"vertical-align: 0.363em;\"><mjx-mn data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"normal\" data-semantic- data-semantic-parent=\"3\" data-semantic-role=\"integer\" data-semantic-type=\"number\" size=\"s\"><mjx-c></mjx-c></mjx-mn></mjx-script></mjx-msup><mjx-mo data-semantic-added=\"true\" data-semantic- data-semantic-operator=\"infixop,⁢\" data-semantic-parent=\"15\" data-semantic-role=\"mu","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143672618","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":"Wave Propagation Approaches for Design Optimization of Asymmetric Double-Layer Gold Gratings: Logic- and Learning-Based Perspectives","authors":"Ryuna Kang, Jehwan Hwang, Jun Oh Kim, Zahyun Ku, Yunsang Kwak","doi":"10.1002/adts.202401464","DOIUrl":"https://doi.org/10.1002/adts.202401464","url":null,"abstract":"This study investigates logic- and learning-based wave propagation approaches for optimizing asymmetric double-layer gold grating structures to maximize transmission and polarization performance. The logic-based wave method (LgWM) utilizes the multiple-layer model and transfer matrix calculations to identify optimal design parameters for specific wavelength targets, offering an efficient yet limited approach for single-wavelength optimization. In contrast, the learning-based wave method (LnWM) based on the explainable neural network (XNN) is developed to predict TM transmission spectra across a broad range of parameter combinations and wavelengths. By leveraging XNN frameworks, this LnWM addresses challenges of simulation domain constraints and parameter sparsity, enabling dense predictions across all design combinations. Results demonstrate that the LgWM achieves higher extinction ratios but is constrained in parameter flexibility, while the LnWM supports customizable objective functions and outperforms in multi-wavelength optimization. Specifically, the LnWM identifies a broadband optimal design with 2.5 times higher extinction ratios across 3–5 µm wavelengths compared to the LgWM. The complementary characteristics of these wave propagation approaches provide versatile tools for optimizing asymmetric grating structures, balancing efficiency and flexibility to meet diverse design objectives. The source code and trained models are made publicly available at https://github.com/AVIP-laboratory/Asymmetric-Au-gratings.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"22 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143666484","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":"Heterogeneity in Silk Piezoelectricity","authors":"Seçkin D. Günay","doi":"10.1002/adts.202401461","DOIUrl":"https://doi.org/10.1002/adts.202401461","url":null,"abstract":"Experimental studies demonstrates that silk exhibits good piezoelectric properties among biological materials. It has been proven by experimenters that the material, which contains amorphous and secondary structures, acquires this property from β‐sheet crystals. In this study, the piezoelectric properties of silk II β‐sheets are investigated at the microscopic level. Models existing in the literature are examined using computational methods. Shear deformation is applied to these structures, and piezoelectric coefficients are calculated. Two models provided by recent studies, Asakura A and B, form silk fibroin and are distributed with a 2:1 ratio. The overall piezoelectric property emerges with the contribution of both. It is determined that there is a six‐fold difference between the piezoelectric coefficients of the two models. This signifies that these β‐sheet crystal structure models that made up the silk has very different piezoelectric properties. Thus, the heterogeneity in the structure also exists in the piezoelectric property. Theoretically, there is a possibility to increase the silk piezoelectricity by increasing the Asakura Model A β‐sheet concentration.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"1 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143653487","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":"Performing of Spin‐Dependent Diodes in Co‐Doped SiC Bilayer by Fully Epitaxial Magnetic Tunnel Junctions","authors":"Xingkun Liang, Zhengxin Yan, Juntao Kong, Zehua Zhao, Jinghua Zhao, Yu Wang, Chen Qi, Zhaoqi Wang","doi":"10.1002/adts.202401455","DOIUrl":"https://doi.org/10.1002/adts.202401455","url":null,"abstract":"The switching mechanisms of a spin current diode induced by an alternating electric field are investigated within fully epitaxial magnetic tunnel junctions (TJs) composed of a SiC double layer. This is achieved through precise engineering of the spatial positions of Co atoms, within which the spin‐diode tunneling process, driven by a bias voltage (BV), is carefully explored. This work reveals that incorporating high‐spin Co atoms into the SiC‐Co junction forms a spin‐down domain wall, thereby facilitating spin filtering. Meanwhile, the freedom of spin‐electron transmission governed by the TJ in a spin‐polarized heterojunction is confirmed. These findings demonstrate that the characteristics of the spin‐charge current can be significantly manipulated by adjusting the position of Co atoms in devices and by varying the applied BV, providing valuable insights for the development of spintronic devices.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"24 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143618458","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}