Advanced Theory and Simulations最新文献_第6页

High‐Throughput Ideal Magnetic Multipoles Screening 高通量理想磁多极筛选

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-09-13 DOI: 10.1002/adts.202501618

Kameyab Raza Abidi, Gour Mohan Das

{"title":"High‐Throughput Ideal Magnetic Multipoles Screening","authors":"Kameyab Raza Abidi, Gour Mohan Das","doi":"10.1002/adts.202501618","DOIUrl":"https://doi.org/10.1002/adts.202501618","url":null,"abstract":"The concept of ideal magnetic multipole scattering (IMMS) describes light scattering by nonmagnetic nanoparticles governed purely by magnetic multipole modes, with electric contributions strongly suppressed. Achieving IMMS in core–shell nanostructures is challenging, requiring precise control of materials and geometry. Here, a high‐throughput computational screening of 72 core–shell combinations is presented, computing over 6700 Mie spectra per configuration. Through multipolar decomposition, 26 ideal magnetic dipole (IMDS) and 527 ideal magnetic quadrupole (IMQS) scattering cases spanning the UV to short‐wave IR are identified. Statistical trends show that IMQS is more accessible, with Ag‐based cores and high‐index dielectric shells (e.g., GaP, Ge) maximizing modal purity. These results establish general design rules for isolating pure magnetic resonances and demonstrate that experimentally relevant material systems can realize IMMS using established nanofabrication techniques. Beyond providing a comprehensive dataset, this framework offers a roadmap toward machine‐learning–assisted design of magnetic scatterers, enabling directional scattering, anapole states, and meta‐atom architectures for advanced photonic devices, metamaterials, and quantum technologies.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"71 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145071927","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 the Weak Yet Vital: A High‐Level DFT Exploration of Non‐Covalent Interactions in Hydrated Polyethylene Glycol and Methoxy Polyethylene Glycol Systems 揭示弱而重要的：水合聚乙二醇和甲氧基聚乙二醇体系中非共价相互作用的高水平DFT探索

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-09-12 DOI: 10.1002/adts.202501371

Rehin Sulay, Sneha Anna Sunny, Abdullah Yahya Abdullah Alzahrani, Renjith Thomas

{"title":"Unraveling the Weak Yet Vital: A High‐Level DFT Exploration of Non‐Covalent Interactions in Hydrated Polyethylene Glycol and Methoxy Polyethylene Glycol Systems","authors":"Rehin Sulay, Sneha Anna Sunny, Abdullah Yahya Abdullah Alzahrani, Renjith Thomas","doi":"10.1002/adts.202501371","DOIUrl":"https://doi.org/10.1002/adts.202501371","url":null,"abstract":"A detailed theoretical investigation is presented to elucidate the non‐covalent interactions governing the structural stability of polyethylene glycol (PEG) and methoxy polyethylene glycol (MPEG) complexes with explicit water molecules. Calculations were performed using density functional theory (DFT) at the M06‐2X/cc‐pVDZ level. Optimized geometries reveal that polymer–water interactions are thermodynamically favorable, supporting the spontaneous formation of stable complexes. Molecular electrostatic potential (MEP) maps were generated to identify chemically reactive regions and preferred interaction sites. To explore the electronic origin of these interactions, natural bond orbital (NBO) analysis was employed, which confirmed charge transfer between water molecules and PEG/MPEG units. Non‐covalent interaction (NCI) analysis, complemented by the independent gradient model based on Hirshfeld partition (IGMH), highlighted weak hydrogen bonding primarily between ether oxygen atoms of PEG/MPEG and hydrogen atoms of water. Atoms in molecules (AIM) topological analysis further confirmed these findings by locating bond critical points consistent with hydrogen bonding. Due to the limitation of IGMH in treating only two fragments, analyses were conducted using single water molecules at each site to map local interactions. This comprehensive study provides molecular‐level insights into the weak but crucial hydrogen bonding interactions that enhance solubility, biocompatibility, and functionality of PEG–H2O and MPEG–H2O systems in pharmaceutical and material applications.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"84 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145071926","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

Hydroxyl Functionalized Hydrogen‐Substituted Graphdiyne for Tracing and Trapping of Nitrogen and its Oxides: A First‐Principles Study 羟基功能化氢取代石墨炔用于氮及其氧化物的示踪和捕集：第一性原理研究

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-09-10 DOI: 10.1002/adts.202501247

Rohith Ramasamy, Rajadurai Vijay Solomon

{"title":"Hydroxyl Functionalized Hydrogen‐Substituted Graphdiyne for Tracing and Trapping of Nitrogen and its Oxides: A First‐Principles Study","authors":"Rohith Ramasamy, Rajadurai Vijay Solomon","doi":"10.1002/adts.202501247","DOIUrl":"https://doi.org/10.1002/adts.202501247","url":null,"abstract":"The essential role of transportation in daily life has led to increased automobile use and a significant rise in outdoor air pollution. Diesel‐powered vehicles, especially in urban areas, are major sources of nitrogen and its oxides (N2, N2O, NO, and NO2), which are linked to cardiovascular and respiratory diseases. To address these environmental challenges, Hydrogen‐substituted Graphdiyne (HsGDY), a next‐generation carbon‐based material, is modified through hydroxyl (─OH) functionalization to enhance gas adsorption properties. Density functional theory (DFT) calculations are employed to assess the structural stability and electronic properties of hydroxylated HsGDY (OH‐HsGDY) for nitrogen and its oxides adsorption. The electronic property analysis, including TDOS and PDOS, showed a reduction in energy gap (Eg) after adsorption, indicating enhanced electrical conductivity. PDOS analysis revealed orbital overlap, supporting strong adsorption. NCI‐RDG analysis confirmed the role of noncovalent interactions in gas capture. Charge density difference and Löwdin charge analysis indicated significant charge transfer during gas adsorption. Recovery time analysis showed rapid desorption, highlighting excellent reusability. Overall, these findings establish OH‐HsGDY as a promising material for the selective detection and efficient capture of nitrogen and its oxides.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"16 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145035517","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

Research on Trajectory Tracking Control of Lower Limb Exoskeleton Based on Fractional Order Sliding Mode and Disturbance Observer 基于分数阶滑模和干扰观测器的下肢外骨骼轨迹跟踪控制研究

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-09-10 DOI: 10.1002/adts.202500849

Nengdi Chen, Ju Wang, Lianpeng Yun, Ji Zou, Chao Zhang

{"title":"Research on Trajectory Tracking Control of Lower Limb Exoskeleton Based on Fractional Order Sliding Mode and Disturbance Observer","authors":"Nengdi Chen, Ju Wang, Lianpeng Yun, Ji Zou, Chao Zhang","doi":"10.1002/adts.202500849","DOIUrl":"https://doi.org/10.1002/adts.202500849","url":null,"abstract":"The walking stability of the lower limb exoskeleton is affected by nonlinear dynamics, perturbations and noise, which easily triggers the trajectory deviation and jitter vibration of the traditional control method. For this reason, this study proposes an improved sliding mode control method based on fractional‐order nonlinear disturbance observer (FONDOB) and extreme learning machine (ELM). First, a FONDOB is constructed to enhance the dynamic tracking ability of the mismatch disturbance by introducing fractional‐order differential operators, and a Lyapunov stability criterion is established to ensure the exponential convergence of the observation error. On this basis, a new sliding mode controller with fractional‐order sliding mode surface is designed, which is combined with the ELM algorithm to estimate the system uncertainty in order to reduce the system jitter. The numerical simulation method of the fractional‐order system is also designed in Simulink environment and simulation experiments are carried out. The experimental results show that the proposed fractional‐order controller has better control performance than the traditional integer‐order sliding mode control.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"62 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145035518","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. 9/2025) 发布信息（Adv. Theory Simul. 9/2025）

IF 2.9 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-09-09 DOI: 10.1002/adts.70121

引用次数: 0

Optically Switchable Fluorescence Enhancement at Critical Interparticle Distances (Adv. Theory Simul. 9/2025) 临界粒子间距离的光学可切换荧光增强（Adv. Theory Simul. 9/2025）

IF 2.9 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-09-09 DOI: 10.1002/adts.70120

Arda Gulucu, Emre Ozan Polat

引用次数: 0

De Novo Design of Energetic Molecules by Coupling Multiple Deep Learning Models 耦合多个深度学习模型的高能分子从头设计

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-09-09 DOI: 10.1002/adts.202501203

Fang Hou, Yifan Liu, Ziyu Wang, Li Wang, Xiangwen Zhang, Guozhu Li

{"title":"De Novo Design of Energetic Molecules by Coupling Multiple Deep Learning Models","authors":"Fang Hou, Yifan Liu, Ziyu Wang, Li Wang, Xiangwen Zhang, Guozhu Li","doi":"10.1002/adts.202501203","DOIUrl":"https://doi.org/10.1002/adts.202501203","url":null,"abstract":"Molecular design is of great importance for developing next‐generation energetic materials. Machine learning methods have greatly accelerated the design of new energetic molecules. Currently, tailored deep learning models are urgently needed to deal with complex molecular structures and numerous property requirements. In this work, multiple deep learning methods, including graph neural network (GNN), variational autoencoder (VAE) and generative adversarial network (GAN), are constructed and coupled to design new energetic materials. The GNN model can quickly and accurately predict detonation properties based on molecular structures. A large database containing 749,314 nitrogen‐containing (N‐containing) molecules and their detonation properties is established. The coupled VAE‐GAN model can automatically generate new molecules that are similar to the given molecules. Given 436 typical energetic molecules, 1013 new molecules are generated, in which 13 molecules exhibit various advantages in certain detonation properties compared with typical explosives. The as‐developed deep learning models with the functions of generation and prediction can be applied to other fields of molecular design as a robust tool.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"98 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145035520","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

Chirality Modulation by The Environment Perturbation: Electric Field Effects on Chiral Properties 环境扰动的手性调制：电场对手性的影响

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-09-09 DOI: 10.1002/adts.202500890

Massimiliano Aschi, Andrea Amadei

引用次数: 0

Application of Artificial Neural Networks in Tangent Hyperbolic Nanofluid Flow Over a Riga Plate with Bioconvection and Nonlinear Thermal Radiation 人工神经网络在具有生物对流和非线性热辐射的Riga板上切线双曲纳米流体流动中的应用

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-09-08 DOI: 10.1002/adts.202501043

Sohaib Abdal, Zarwa Fatima, Nehad Ali Shah, Se‐Jin Yook

{"title":"Application of Artificial Neural Networks in Tangent Hyperbolic Nanofluid Flow Over a Riga Plate with Bioconvection and Nonlinear Thermal Radiation","authors":"Sohaib Abdal, Zarwa Fatima, Nehad Ali Shah, Se‐Jin Yook","doi":"10.1002/adts.202501043","DOIUrl":"https://doi.org/10.1002/adts.202501043","url":null,"abstract":"The study of tangent hyperbolic nanofluids in the presence of bioconvection and nonlinear thermal radiation over Riga plates within porous media addresses critical challenges in enhancing heat transfer and fluid dynamics in advanced engineering systems. This research fills a significant gap by applying artificial neural networks (ANNs) to model the complex behavior of tangent hyperbolic nanofluids, which exhibit non‐Newtonian characteristics, under these conditions. By introducing appropriate similarity transformations, the governing equations in partial differential form are reduced to ordinary differential equations. These resulting equations are then integrated numerically using the Runge‐Kutta method of order four. This innovative approach offers both precision and computational efficiency in addressing highly nonlinear systems. The findings have substantial real‐world applications, particularly in the optimization of heat transfer technologies, such as thermal management systems, bio‐microfluidic devices, and enhanced oil recovery in porous media. The integration of ANNs with classical numerical techniques provides a robust framework for solving fluid flow problems in complex environments, offering new avenues for improving energy systems and industrial processes where precise thermal control is crucial.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"31 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-09-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145017450","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

Photocatalytic Mechanism and Enhanced Hydrogen Evolution in Z‐Scheme PtS2/SiC van der Waals Heterojunction Z - Scheme PtS2/SiC van der Waals异质结的光催化机制和增强析氢

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-09-08 DOI: 10.1002/adts.202500604

Zhenwu Jin, Xin Qiu, Bin Xiao, Yingbin Zhang, Can Li, Ying Hu, Ri‐Bin Yin, Ling‐Ling Wang, Liang Xu

{"title":"Photocatalytic Mechanism and Enhanced Hydrogen Evolution in Z‐Scheme PtS2/SiC van der Waals Heterojunction","authors":"Zhenwu Jin, Xin Qiu, Bin Xiao, Yingbin Zhang, Can Li, Ying Hu, Ri‐Bin Yin, Ling‐Ling Wang, Liang Xu","doi":"10.1002/adts.202500604","DOIUrl":"https://doi.org/10.1002/adts.202500604","url":null,"abstract":"Addressing the pressing challenges of energy shortages and environmental pollution, solar‐driven hydrogen production offers a promising solution for clean energy. This study presents a novel PtS2/SiC van der Waals heterojunction designed using density functional theory. The heterojunction possesses an indirect bandgap of 1.33 eV and an interlayer electrostatic potential difference of 8.6 eV. The heterojunction efficiently facilitates the generation of photoexcited electrons and holes, driven by a work function difference of 1.439 eV, enabling the transfer of photogenerated carriers between the materials via a Z‐scheme mechanism. Electrons accumulate in the conduction band of SiC, while holes localize in the valence band of PtS2. This mechanism provides a high redox overpotential, which provides more energy for water splitting and spatially separates charge carriers, achieving high carrier mobility. At pH = 7 in the light, the free energy of the heterojunction is significantly reduced, demonstrating the ability to spontaneously decompose water to produce hydrogen. Additionally, within the visible light spectrum, the heterojunction reaches a peak light absorption coefficient of 3.6 × 10⁵ cm−1 at a wavelength of 387.5 nm, highlighting its exceptional potential as a photocatalytic material.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"130 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-09-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145017449","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