Advanced Theory and Simulations最新文献

筛选
英文 中文
Study of Optical and Thermoplasmonic Properties of Silica‐Core/Gold‐Shell Nanoparticles Integrated within Cell Organelles: A Finite Element Method 集成在细胞器内的二氧化硅核/金壳纳米粒子的光学和热等离子体特性研究:一种有限元方法
IF 3.3 4区 工程技术
Advanced Theory and Simulations Pub Date : 2025-07-16 DOI: 10.1002/adts.202500727
Khalid Abich, Rachid Masrour, Abdelilah Akouibaa, Mabrouk Benhamou
{"title":"Study of Optical and Thermoplasmonic Properties of Silica‐Core/Gold‐Shell Nanoparticles Integrated within Cell Organelles: A Finite Element Method","authors":"Khalid Abich, Rachid Masrour, Abdelilah Akouibaa, Mabrouk Benhamou","doi":"10.1002/adts.202500727","DOIUrl":"https://doi.org/10.1002/adts.202500727","url":null,"abstract":"Photothermal therapy (PTT) using gold nanoparticles (GNPs) represent a promising innovation in biomedical treatment. Due to their unique optical properties, particularly surface plasmon resonance (SPR), gold nanoparticles can be activated by light to selectively destroy harmful cells, such as cancer cells, through heat generation. To enhance thermoplasmonic performance, gold nanoparticles can be combined with dielectric materials like silica (SiO₂) to form core/shell nanoparticles (). These structures show superior light‐to‐heat conversion compared to pure Au nanospheres, offering less invasive and more efficient cancer therapies. In this study, using the Finite Element Method (FEM), the optical and thermoplasmonic behavior of nanoparticles embedded in various subcellular locations—lysosome, membrane, mitochondria, nucleus, cytoplasm, and extracellular medium is investigated. It is analyzed how structural parameters like core radius and shell thickness affect surface plasmon resonance‐induced absorption and resulting heat generation. To evaluate their photothermal efficiency, the absorption efficiency, electric field enhancement, and local temperature rise are computed. These findings show that the optical and thermal responses of nanoparticles are strongly influenced by both nanoparticle structure and cellular localization. Notably, by tuning nanoparticles geometry and choosing appropriate target organelles, one can optimize laser parameters and thermal output, enabling highly effective and customizable photothermal therapy strategies for cancer treatment.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"8 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144639717","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
Simulation and Analysis of GaAs‐Au Layer‐HfO2 Dual‐Band Photodetector with High Performance in Visible Spectral Region 可见光区高性能GaAs - Au层- HfO2双波段光电探测器的仿真与分析
IF 3.3 4区 工程技术
Advanced Theory and Simulations Pub Date : 2025-07-16 DOI: 10.1002/adts.202500319
Abha Maurya, Dhandapani Vaithiyanathan, Anuj K. Sharma
{"title":"Simulation and Analysis of GaAs‐Au Layer‐HfO2 Dual‐Band Photodetector with High Performance in Visible Spectral Region","authors":"Abha Maurya, Dhandapani Vaithiyanathan, Anuj K. Sharma","doi":"10.1002/adts.202500319","DOIUrl":"https://doi.org/10.1002/adts.202500319","url":null,"abstract":"This study presents a dual‐band GaAs‐Au layer‐HfO<jats:sub>2</jats:sub> heterojunction‐based photodetector (PD) designed for visible spectral range. The optical response of the proposed PD design, operating under zero‐bias conditions, is comprehensively investigated using finite difference time domain (FDTD) simulations in the whole visible region (360–700 nm). The results indicate that a 10 nm Au layer in combination with a 20 nm HfO₂ layer leads to superior optical performance. Under zero‐bias conditions, the proposed design GaAs (1000 nm)‐Au layer (10 nm)‐HfO₂ (20 nm) exhibits high absorbance (A) = 0.952 a.u., quantum efficiency (η) = 0.585, and responsivity (ρ) = 299 mA W<jats:sup>−1</jats:sup> at wavelength (λ) = 636.17 nm in the red band. The same design provides A = 0.808 a.u., η = 0.446, and ρ = 182 mA W<jats:sup>−1</jats:sup> at λ = 506.78 nm in the green band. Further, an electrical simulation of the PD design, i.e., GaAs (1000 nm)‐Au layer (10 nm)‐HfO₂ (20 nm)–ZnO (10 nm) exhibits an ultra‐low dark current (I<jats:sub>dark</jats:sub>) of 1.64 × 10<jats:sup>−12</jats:sup> A, and the corresponding detectivity (D<jats:sup>*</jats:sup>) of 0.15 × 10<jats:sup>9</jats:sup> Jones in green band, and 0.26 × 10<jats:sup>9</jats:sup> Jones in red band under zero‐bias condition. These results further establish that that the proposed PD design is capable of providing superior performance compared to several recently‐reported visible region PDs. The proposed PD design with dual‐band performance provides a crucial versatility as the same design can efficiently operate across two separate spectral ranges. This capability is especially beneficial for diverse optical sensing applications that demand high sensitivity across multiple wavelength ranges.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"45 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144639716","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
Molecular Dynamics Modelling of Changes for Packing Structures and Atomic Pressure as Well as Thermodynamics Behaviors of Ag Clusters on Heating and Cooling Ag团簇在加热和冷却过程中填充结构和原子压力变化及热力学行为的分子动力学模拟
IF 3.3 4区 工程技术
Advanced Theory and Simulations Pub Date : 2025-07-15 DOI: 10.1002/adts.202500084
Haiyong Shen, Jinhan Liu, Lin Zhang
{"title":"Molecular Dynamics Modelling of Changes for Packing Structures and Atomic Pressure as Well as Thermodynamics Behaviors of Ag Clusters on Heating and Cooling","authors":"Haiyong Shen, Jinhan Liu, Lin Zhang","doi":"10.1002/adts.202500084","DOIUrl":"https://doi.org/10.1002/adts.202500084","url":null,"abstract":"Molecular dynamics simulations are performed to explore the changes in structures and atomic pressure as well as thermodynamic behaviors in Ag<jats:italic><jats:sub>n</jats:sub></jats:italic> (<jats:italic>n </jats:italic>= 147–923) clusters during heating and cooling processes. The simulation results demonstrate substantial variations in atomic packing configurations, shape factors, pressure distributions, free energy, and entropy values across differently sized Ag clusters. The results also indicate that during the heating process, larger Ag clusters exhibit a premelting phenomenon on their surface. With increasing temperature, the number of atoms under negative pressure in the Ag clusters gradually increases, inducing transformations in atomic packing structures and overall shape. During the cooling process, the number of atoms under positive pressure gradually decreases. When the temperature decreases to room temperature, the Ag<jats:sub>147</jats:sub> cluster shows an icosahedral structure, while other Ag clusters exhibit a face‐centered cubic structure. And the number of atoms in Ag clusters significantly influences their thermodynamic behaviors.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"7 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144629545","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
Physics of Selective Targeting of Cancer Cells by Magnetoelectric Nanoparticles: Exploring the Role of Conductivity and Capacitance in Tumor‐Specific Attraction 磁电纳米粒子选择性靶向癌细胞的物理学:探讨电导率和电容在肿瘤特异性吸引中的作用
IF 3.3 4区 工程技术
Advanced Theory and Simulations Pub Date : 2025-07-15 DOI: 10.1002/adts.202500739
Max Shotbolt, John Bryant, Ping Liang, Sakhrat Khizroev
{"title":"Physics of Selective Targeting of Cancer Cells by Magnetoelectric Nanoparticles: Exploring the Role of Conductivity and Capacitance in Tumor‐Specific Attraction","authors":"Max Shotbolt, John Bryant, Ping Liang, Sakhrat Khizroev","doi":"10.1002/adts.202500739","DOIUrl":"https://doi.org/10.1002/adts.202500739","url":null,"abstract":"Magnetoelectric nanoparticles (MENPs) show promise for targeted cancer therapy due to their magnetoelectric properties and selective interaction with biological systems. Experimental evidence highlights their high‐specificity, field‐controlled targeting of cancer cells without bioreagents, yet the physical mechanisms remain unclear. This study explores MENPs’ selective affinity for malignant tissue, focusing on conductivity and capacitance differences. A MATLAB simulation is developed to model MENP interactions with cancer and healthy cell membranes from intravenous injection to targeting. The framework integrated Brownian motion, intermolecular forces—van der Waals attraction, Coulombic repulsion, and dipole image forces—parameterized with literature‐derived electrical properties. Magnetic field effects are simulated in 3D tensor form to assess targeting specificity. MATLAB simulations revealed that MENPs’ surface charge minimizes protein adsorption, enhancing circulation time, while the enhanced permeability retention effect aids tumor accumulation. Cancer cells’ lower negative charge reduces repulsion, enabling closer MENP approach. At short distances, higher membrane capacitance in cancer cells amplifies dipole image forces, increasing attachment compared to healthy cells. Simulated force profiles and particle distributions confirmed a specificity factor favoring cancer cells, enhanced by magnetic modulation. These findings underscore MENPs’ potential for cancer‐specific targeting. The framework provides a theoretical foundation for optimizing MENP design and advancing their therapeutic application.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"47 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144629544","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
Achieving High Optical Absorption in Thin Film Photovoltaic Devices via Nanopillar Arrays and Metal Nanoparticles 利用纳米柱阵列和金属纳米颗粒实现薄膜光伏器件的高光吸收
IF 3.3 4区 工程技术
Advanced Theory and Simulations Pub Date : 2025-07-13 DOI: 10.1002/adts.202500702
Turgut Tut
{"title":"Achieving High Optical Absorption in Thin Film Photovoltaic Devices via Nanopillar Arrays and Metal Nanoparticles","authors":"Turgut Tut","doi":"10.1002/adts.202500702","DOIUrl":"https://doi.org/10.1002/adts.202500702","url":null,"abstract":"In this study, crystalline silicon nanopillars has been employed as a hexagonal array photonic crystal structure with low optical reflection, augmented by silver metallic nanoparticles ranging from 10 to 50 nm in diameter in order to achieve high absorption in thin silicon films, a critical factor for applications in photovoltaic devices. Initially, it has been begun with an optimized structure in terms of pillar filling ratio, pillar height, and diameter, as established in the previous study. This allows to obtain a hexagonal array of nanopillars with a surface characterized by low optical reflection. To enhance the optical absorption within the bulk of the silicon thin film, the optical scattering properties of silver (Ag) metallic nanoparticles (MNPs) has been harnessed. The integration of silver metal nanoparticles into the photonic crystal hexagonal nanopillar array involved introducing a cavity into the silicon pillar. Placing Ag MNPs near the bottom of the cavity prevented the degradation of the photonic crystal's ability to maintain low reflection within the desired optical spectrum (between 400–1100 nm). Comparison between the nanopillar hexagonal array structure with Ag MNPs and the bare silicon substrate revealed a remarkable 104.76 percent increase in optical absorption for a 1‐micron thick silicon bulk material. This triple hybrid structure exhibits tremendous potential in photovoltaic device applications, including solar cells and photodetectors, with the capacity to significantly enhance conversion efficiency.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"10 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-07-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144612787","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
Monte Carlo Simulation Method for Applications of Polarization Information Processing 蒙特卡罗模拟方法在偏振信息处理中的应用
IF 3.3 4区 工程技术
Advanced Theory and Simulations Pub Date : 2025-07-10 DOI: 10.1002/adts.202500513
Haojie Ding, Xiaopeng Gao, Renbin Zhang, Zhongyi Guo
{"title":"Monte Carlo Simulation Method for Applications of Polarization Information Processing","authors":"Haojie Ding, Xiaopeng Gao, Renbin Zhang, Zhongyi Guo","doi":"10.1002/adts.202500513","DOIUrl":"https://doi.org/10.1002/adts.202500513","url":null,"abstract":"Monte Carlo (MC) simulation method, a sampling‐based approach used for quantification and propagation of uncertainties, is widely used in scattering simulation of light polarization in scattering media systems. In this review, first, the MC principles and polarization information are briefly introduced. Subsequently, the role of the MC method is introduced and analyzed thoroughly in the process of polarization information processing (PIP) under homogeneous dispersion system, inhomogeneous dispersion system and microsurface system respectively, which includes simulating light transmission, studying light polarization, exploring scattering mechanisms, verifying experimental model and assisting interpretation of experimental results. In addition, this review analyzes the shortcomings of the current MC simulation methods and provides suggestions for the development of cost‐effective MC systems. In summary, this work provides a comprehensive review of the research progress of the MC method in the PIP. It highlights the strong potential applications of the MC method for the polarization detection and polarization imaging in complex environments, which gives valuable guidance for developments of future technology.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"13 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144593965","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
Rational Design of TADF‐Based Organic Photoredox Catalysts: Insights from DFT‐Based Structure–Property Relationships 基于TADF的有机光氧化还原催化剂的合理设计:基于DFT的结构-性能关系的见解
IF 3.3 4区 工程技术
Advanced Theory and Simulations Pub Date : 2025-07-10 DOI: 10.1002/adts.202500726
Jesni M. Jacob, Mahesh Kumar Ravva
{"title":"Rational Design of TADF‐Based Organic Photoredox Catalysts: Insights from DFT‐Based Structure–Property Relationships","authors":"Jesni M. Jacob, Mahesh Kumar Ravva","doi":"10.1002/adts.202500726","DOIUrl":"https://doi.org/10.1002/adts.202500726","url":null,"abstract":"Organic photoredox catalysts (OPCs) are being developed as more sustainable options for use in visible‐light mediated transformations. In this study, using three donors (phenothiazine (PTZ), carbazole (CCz), and N‐substituted carbazole (NCz)), four diphenyl sulfone‐derived (DPS) acceptors, and two π‐bridges (phenyl (Ph) and pyrimidine (Pm)), 36 donor‐acceptor‐donor (D–A–D) structured OPCs are designed. Density functional theory (DFT) calculations are used to predict photophysical and redox properties, including highest occupied molecular orbital (HOMO)–lowest unoccupied molecular orbital (LUMO) gaps, ionization potential, electron affinity, absorption energies, and excited‐state redox potentials, of these OPCs. Molecules characterized by large singlet–triplet gaps (Δ<jats:italic>E</jats:italic><jats:sub>S1–Tn</jats:sub> &gt; 0.20 eV) are fluorescent OPCs and therefore could be classified as suitable for singlet‐state mediated electron transfer. CCz_DPS and CCz_Ph_DPS are potent photoreductants ( &lt; −1.70 V), and CCz_Pm_DPmS and NCz_Pm_DPyS are good photooxidants ( &gt; +1.30 V). In contrast, OPCs with smaller Δ<jats:italic>E</jats:italic><jats:sub>S1–Tn</jats:sub> (&lt; 0.20 eV) is classified into intersystem crossing‐dominant (triplet‐mediated) and reverse intersystem crossing‐dominant (singlet‐mediated). PTZ_DPS is identified as a strong triplet‐state photoreductant ( (T<jats:sub>1</jats:sub>) = −1.73 V). Furthermore, comparison between newly designed OPCs with reported OPCs (4CzIPN and NCz‐DPS) reveals that former have improved excited‐state redox potentials. Overall, these findings establish essential structure–property correlations and highlight a design rationale for OPCs structured with customizable redox activities for targeted photocatalytic functions.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"109 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144593903","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
Exploring Phonon Interference: Insights From a Nano‐Scale Silicon Double Slit Atomistic Simulation 探索声子干涉:来自纳米级硅双缝原子模拟的见解
IF 3.3 4区 工程技术
Advanced Theory and Simulations Pub Date : 2025-07-10 DOI: 10.1002/adts.202500504
Efstratios Nikidis, Paul Desmarchelier, Yoshiaki Nakamura, Anne Tanguy, Konstantinos Termentzidis, Joseph Kioseoglou
{"title":"Exploring Phonon Interference: Insights From a Nano‐Scale Silicon Double Slit Atomistic Simulation","authors":"Efstratios Nikidis, Paul Desmarchelier, Yoshiaki Nakamura, Anne Tanguy, Konstantinos Termentzidis, Joseph Kioseoglou","doi":"10.1002/adts.202500504","DOIUrl":"https://doi.org/10.1002/adts.202500504","url":null,"abstract":"In this study, the classic double‐slit experiment, originally developed for light waves is successfully adapted, to investigate the behavior of phonons in crystalline silicon. Through molecular dynamics (MD) simulations, how phonons can exhibit wave‐like interference patterns when passing through two slits in a silicon block is explored. The results indicate that phonon waves behave similarly to photons, with slit distinct interference patterns. By manipulating geometric parameters such as slit width, distance, and length, in fringe distances that align with Young's double slit formula is observed to change. Key findings include the observation of phonon interference and the sensitivity of fringe distances to geometric configurations. Although some discrepancies with theory arose due to noise in the MD simulations, these results underscore the complexity of simulating phonon behavior in nanostructures. This study demonstrates that phonon behavior at the nanoscale can mirror classical wave interference phenomena, paving the way for future work that includes conducting physical experiments for validation and ultimately aiming to engineer devices that harness phononic interference for innovative applications in thermal management, microelectronics, and quantum computing.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"33 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144593902","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
Issue Information (Adv. Theory Simul. 7/2025) 发布信息(Adv. Theory Simul. 7/2025)
IF 2.9 4区 工程技术
Advanced Theory and Simulations Pub Date : 2025-07-07 DOI: 10.1002/adts.202570014
{"title":"Issue Information (Adv. Theory Simul. 7/2025)","authors":"","doi":"10.1002/adts.202570014","DOIUrl":"https://doi.org/10.1002/adts.202570014","url":null,"abstract":"","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"8 7","pages":""},"PeriodicalIF":2.9,"publicationDate":"2025-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/adts.202570014","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144573795","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
A Topology‐Based Site‐to‐Site Jump Detection Method to Unlock Correlated Transport Mechanism in Superionic Conductors 一种基于拓扑的点对点跳跃检测方法解锁超离子导体的相关传输机制
IF 3.3 4区 工程技术
Advanced Theory and Simulations Pub Date : 2025-07-07 DOI: 10.1002/adts.202500703
Bing He, Shaoying Hu, Zheyi Zou, Bowei Pu, Zhicong Lai, Shen Li, Zhikang Xie, Yingqi Cao, Siqi Shi
{"title":"A Topology‐Based Site‐to‐Site Jump Detection Method to Unlock Correlated Transport Mechanism in Superionic Conductors","authors":"Bing He, Shaoying Hu, Zheyi Zou, Bowei Pu, Zhicong Lai, Shen Li, Zhikang Xie, Yingqi Cao, Siqi Shi","doi":"10.1002/adts.202500703","DOIUrl":"https://doi.org/10.1002/adts.202500703","url":null,"abstract":"Atomic trajectories from molecular dynamics (MD) simulations are used to study multi‐ion correlated transport mechanism in superionic conductors (SICs). However, it remains challenging to assess the extent of correlated migration in these materials. Here, a topology‐based method is developed to detect site‐to‐site jumps of mobile ions and analyze correlations between jumps. The host lattice of SICs is partitioned into non‐overlapping polyhedra, with mobile ions assigned to these polyhedral site regions. Such a process discretizes the MD trajectories, enabling the extraction of the sequences and timings of jumps. Through appropriate spatial and temporal criteria, correlated jumps can be identified accurately in a straightforward way. Following this, two representative SICs, and , are assembled to demonstrate its potential utility and applications. Both materials exhibit correlated transport mechanism, with the former primarily featuring two‐ion jumps and the latter involving jumps of more than two ions. This method, extendable to other SICs with rigid frameworks, can assist in designing new descriptors for ionic conductivity and accelerate the discovery of SICs.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"47 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144577873","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:604180095
Book学术官方微信