Advanced Theory and Simulations最新文献_第5页

Computational Mapping of the Thermal–Electrical Decoupling Zone in Graphene/Hexagonal Boron Nitride Polymer Nanocomposites 石墨烯/六方氮化硼聚合物纳米复合材料热电去耦区的计算映射

IF 3.2 4区工程技术

Advanced Theory and Simulations Pub Date : 2026-08-31 DOI: 10.1002/adts.70541

Chairul Ichsan

{"title":"Computational Mapping of the Thermal–Electrical Decoupling Zone in Graphene/Hexagonal Boron Nitride Polymer Nanocomposites","authors":"Chairul Ichsan","doi":"10.1002/adts.70541","DOIUrl":"10.1002/adts.70541","url":null,"abstract":"<div>\u0000 \u0000 Thermal interface materials for advanced electronics must combine high through-plane thermal conductivity (κ ≥ 2 W m−1 K−1) with strict electrical insulation (σ ≤ 10−10 S m−1). Hybrid graphene/hexagonal boron nitride (h-BN) fillers can decouple these properties, but the composition–morphology design space has not been mapped systematically. Here, Lewis–Nielsen and McLachlan effective-medium models are calibrated against a curated literature dataset and used to compute 3D response surfaces and a dimensionless decoupling figure-of-merit (DFoM). Within the sampled ranges, the admissible safe zone is narrow: h-BN loading above ∼30 vol% and graphene below the calibrated electrical percolation threshold (0.30 vol% intrinsically; 0.41 vol% with h-BN dilution at representative aspect ratio 714). Since the threshold scales inversely with graphene aspect ratio, high-aspect-ratio graphene narrows the window, whereas blockier platelets widen it. A compact closed-form rule, DFoM ≈ √[φh-BN/(2φgraphene + 0.008)], captures the percolation-controlled region. The calibrated models are screening-level rather than quantitative predictors but provide an efficient route for prioritizing hybrid-filler TIM formulations.\u0000 </div>","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 9","pages":""},"PeriodicalIF":3.2,"publicationDate":"2026-08-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148860891","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

SISSO-Based Interpretable Machine Learning for Predicting Jet Fuel Properties From GC × GC Data: A New Approach to Structure–Property Relationship Modeling 基于SISSO‐的可解释机器学习用于从GC × GC数据预测喷气燃料性能：一种结构-性能关系建模的新方法

IF 3.2 4区工程技术

Advanced Theory and Simulations Pub Date : 2026-08-30 DOI: 10.1002/adts.70545

Zehao Dong, Yutong Shang, Ruichen Liu, Zhe Bai, Guozhu Liu, Li Wang, Xiangwen Zhang, Guozhu Li

{"title":"SISSO-Based Interpretable Machine Learning for Predicting Jet Fuel Properties From GC × GC Data: A New Approach to Structure–Property Relationship Modeling","authors":"Zehao Dong, Yutong Shang, Ruichen Liu, Zhe Bai, Guozhu Liu, Li Wang, Xiangwen Zhang, Guozhu Li","doi":"10.1002/adts.70545","DOIUrl":"10.1002/adts.70545","url":null,"abstract":"<div>\u0000 \u0000 Jet fuel is a complex mixture containing hundreds to thousands of compounds, which poses significant challenges for accurate property prediction and rational formulation. In this study, a comprehensive dataset of 131 jet fuel samples was characterized using comprehensive 2D gas chromatography (GC × GC-FID/MS), yielding a 131 × 91 feature matrix and six properties of the fuels. A sparse identification of selected operators (SISSO) framework is applied to establish interpretable symbolic models, generating analytical expressions that directly link molecular families (n-alkanes, iso-alkanes, cycloalkanes, aromatics, etc.) to macroscopic fuel properties. Compared with conventional black-box machine learning models, SISSO not only achieves competitive predictive accuracy (R2 up to 0.94 with minimal RMSE) but also provides physical interpretability. The mathematical models demonstrate that branched alkanes and aromatics significantly reduce viscosity, freezing point, and flash point, while long-chain n-alkanes increase density and freezing point. This work highlights the innovative role of interpretable machine learning in fuel design and offers a transparent framework for structure–property relationship exploration in complex hydrocarbon systems.\u0000 </div>","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 9","pages":""},"PeriodicalIF":3.2,"publicationDate":"2026-08-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148860889","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-Guided Monte Carlo Surrogate Modeling for Optical Properties Inference and Spectral Prediction From Limited Experimental Data 从有限的实验数据进行光学性质推断和光谱预测的物理引导蒙特卡罗代理建模

IF 3.2 4区工程技术

Advanced Theory and Simulations Pub Date : 2026-08-29 DOI: 10.1002/adts.70544

Fahime Seyedheydari, Kevin Conley, Hui Chen, Simo Särkkä

{"title":"Physics-Guided Monte Carlo Surrogate Modeling for Optical Properties Inference and Spectral Prediction From Limited Experimental Data","authors":"Fahime Seyedheydari, Kevin Conley, Hui Chen, Simo Särkkä","doi":"10.1002/adts.70544","DOIUrl":"https://doi.org/10.1002/adts.70544","url":null,"abstract":"We present a physics-guided neural framework that combines Monte Carlo simulations with experimental measurements to characterize optical properties and predict spectral responses at unseen conditions. The hybrid model jointly learns from simulations with complete optical characterization and experimental data where properties must be inferred through photon diffusion constrained embeddings, enabling knowledge transfer from synthetic to real materials. Applied to transparent wood composites, the framework characterizes wavelength-dependent effective attenuation from only two experimental samples and accurately predicts optical responses at a third unseen thickness across all measured spectral quantities. Controlled validation on Monte Carlo simulations demonstrates that physics-guided training reduces prediction errors by <math>\u0000 <semantics>\u0000 <mrow>\u0000 <mn>70</mn>\u0000 <mo>%</mo>\u0000 </mrow>\u0000 <annotation>$70%$</annotation>\u0000 </semantics></math> at unseen sample thicknesses compared to data-driven approaches, preventing systematic spectral biases without compromising training performance. This framework enables accurate and non-destructive material characterization from minimal experimental measurements, reducing the cost and time required for optical property determination across diverse sample configurations.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 9","pages":""},"PeriodicalIF":3.2,"publicationDate":"2026-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/adts.70544","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148849367","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

Exploring X2BH6 (X = Li, Na, and K) Double Perovskite Hydrides for Solid-State Hydrogen Storage Applications 探索X2BH6 （X = Li, Na, and K）双钙钛矿氢化物在固态储氢中的应用

IF 3.2 4区工程技术

Advanced Theory and Simulations Pub Date : 2026-08-29 DOI: 10.1002/adts.70534

Aysenur Gencer, Ahmet Aydogan, Ozge Surucu, Gokhan Surucu

{"title":"Exploring X2BH6 (X = Li, Na, and K) Double Perovskite Hydrides for Solid-State Hydrogen Storage Applications","authors":"Aysenur Gencer, Ahmet Aydogan, Ozge Surucu, Gokhan Surucu","doi":"10.1002/adts.70534","DOIUrl":"https://doi.org/10.1002/adts.70534","url":null,"abstract":"Solid-state hydrogen storage in lightweight hydrides represents a promising pathway toward a sustainable hydrogen economy. In this work, we employ density functional theory to systematically investigate the structural, electronic, mechanical, dynamical, and hydrogen storage properties of X2BH6 (X = Li, Na, and K) hydrides. All hydrides exhibit negative formation energies, confirming their thermodynamic stability. The gravimetric hydrogen storage capacities are remarkably high: 19.71, 9.64, and 6.37 wt% for Li2BH6, Na2BH6, and K2BH6, respectively, all surpassing the 2025 U.S. Department of Energy target of 5.5 wt%. Electronic band structure analysis reveals metallic character for all hydrides. Evaluation of Born mechanical stability criteria reveals that Li2BH6 and K2BH6 are mechanically stable, whereas Na2BH6 is mechanically unstable. Phonon dispersion calculations demonstrate that only K2BH6 is dynamically stable, while Li2BH6 and Na2BH6 exhibit imaginary phonon modes. Combining all stability criteria, K2BH6 emerges as the most promising candidate, possessing simultaneous thermodynamic, mechanical, and dynamical stability alongside a gravimetric capacity of 6.37 wt% and a hydrogen desorption temperature of 308.00 K that falls within the DOE operating target. These findings suggest K2BH6 as a potential candidate for solid-state hydrogen storage and provide theoretical guidance for future experimental synthesis.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 9","pages":""},"PeriodicalIF":3.2,"publicationDate":"2026-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/adts.70534","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148849195","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

On TCAD Simulation of Tunnel Oxide Passivated Contact Rear Emitter (TOPCoRE) Solar Cell Featuring Localized MoOx as a Hole-Selective Contact 以局部MoOx为孔选择触点的隧道氧化钝化触点后发射极（TOPCoRE）太阳能电池的TCAD仿真

IF 3.2 4区工程技术

Advanced Theory and Simulations Pub Date : 2026-08-29 DOI: 10.1002/adts.70542

Haris Mehmood, Hisham Nasser, Tauseef Tauqeer, Aakash Hassan, Yiğit Mert Kaplan, Muhammad Qasim Mehmood

{"title":"On TCAD Simulation of Tunnel Oxide Passivated Contact Rear Emitter (TOPCoRE) Solar Cell Featuring Localized MoOx as a Hole-Selective Contact","authors":"Haris Mehmood, Hisham Nasser, Tauseef Tauqeer, Aakash Hassan, Yiğit Mert Kaplan, Muhammad Qasim Mehmood","doi":"10.1002/adts.70542","DOIUrl":"https://doi.org/10.1002/adts.70542","url":null,"abstract":"<div>\u0000 \u0000 The tunnel oxide passivated contact rear emitter (TOPCoRE) solar cell is a promising alternative to TOPCon technology, effectively reducing lateral current and recombination losses in silicon (Si) solar cells. This study employs the Silvaco ATLAS to evaluate the photovoltaic performance of an advanced TOPCoRE configuration, which features a hole-selective layer of molybdenum oxide (MoOx) and a rear junction stack of SiO2/n+-polySi (TOPCon). Key design parameters assessed include the MoOx work function, thicknesses of MoOx and SiO2, electrons' effective mass (mc), total interface states at the c-Si/SiO2 interface (Dit), and surface recombination velocity. The findings reveal that quasi-Fermi level splitting influences recombination characteristics. An optimal MoOx work function of 6.9 eV with a thickness of 7 nm enhances the Schottky barrier against minority carriers. A thicker SiO2 layer improves passivation but reduces tunneling, affecting fill factor (FF). Both mc and Dit impact quantum tunneling across SiO2. The proposed device achieved VOC of 731 mV, improving to 747 mV with localized MoOx contact, indicating enhanced passivation due to an increased contact area with moderately-doped Si and SiNx/Al2O3 stack. It also recorded JSC of 42.48 mA/cm2, FF of 81%, and conversion efficiency exceeding 25.5%, highlighting the TOPCoRE's potential for optimizing Si solar cell performance.\u0000 </div>","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 9","pages":""},"PeriodicalIF":3.2,"publicationDate":"2026-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148849202","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

First Principles Investigations on Ruthenium-Based Semiconductors Heusler Alloys XRuTe (X = Ti, Zr, Hf) for Thermoelectric Applications 热电用钌基半导体Heusler合金XRuTe （X = Ti, Zr, Hf）的第一性原理研究

IF 3.2 4区工程技术

Advanced Theory and Simulations Pub Date : 2026-08-29 DOI: 10.1002/adts.70535

Beenaben S. S., Rithika Muralidharan, Srinivasan Manickam, Radha Sankararajan, Abhishek K. G., Klinton Brito K., Ravindran P.

{"title":"First Principles Investigations on Ruthenium-Based Semiconductors Heusler Alloys XRuTe (X = Ti, Zr, Hf) for Thermoelectric Applications","authors":"Beenaben S. S., Rithika Muralidharan, Srinivasan Manickam, Radha Sankararajan, Abhishek K. G., Klinton Brito K., Ravindran P.","doi":"10.1002/adts.70535","DOIUrl":"https://doi.org/10.1002/adts.70535","url":null,"abstract":"<div>\u0000 \u0000 In this work, the structural, mechanical, electronic, and thermoelectric characteristics of Ru- based half Heusler alloys XRuTe (X = Ti, Zr, Hf) are thoroughly investigated from first-principles calculations. These studies were carried out with the help of density functional theory (DFT) using the method of generalized gradient approximation and Boltzmann transport theory to understand their thermoelectric performance. The Structural analysis of these half-Heusler alloys XRuTe (X = Ti, Zr, Hf) confirms that they are thermodynamically stable with negative formation energy and exhibit a cubic <math>\u0000 <semantics>\u0000 <mrow>\u0000 <mi>F</mi>\u0000 <mspace></mspace>\u0000 <mover>\u0000 <mn>4</mn>\u0000 <mo>¯</mo>\u0000 </mover>\u0000 <mn>3</mn>\u0000 <mi>m</mi>\u0000 </mrow>\u0000 <annotation>$text{F}, bar 43m$</annotation>\u0000 </semantics></math> phase. According to electronic band structure studies, ZrRuTe and TiRuTe half-Heusler alloys are semiconductors with a direct bandgap, but HfRuTe half-Heusler alloy has a very narrow bandgap of 0.0017 eV. The thermoelectric parameters such as Seebeck Coefficient, electrical conductivity, and thermal conductivity are examined in the temperature range of 100–1200 K. The maximum figure of merit (ZT) is achieved under p-type doping conditions, highlighting the potential of TiRuTe, ZrRuTe, and HfRuTe half-Heusler alloy materials for high-temperature thermoelectric applications.\u0000 </div>","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 9","pages":""},"PeriodicalIF":3.2,"publicationDate":"2026-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148849196","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A First-Principles Study on the Synergistic Enhancement of HER Catalytic Performance of g-C3N4 by P Doping and N Vacancy Modification P掺杂与N空位修饰协同增强g - c3n4 HER催化性能的第一性原理研究

IF 3.2 4区工程技术

Advanced Theory and Simulations Pub Date : 2026-08-29 DOI: 10.1002/adts.70543

Meizhu Chen, Lin Wang, Jinying Li, Chunwei Yang

{"title":"A First-Principles Study on the Synergistic Enhancement of HER Catalytic Performance of g-C3N4 by P Doping and N Vacancy Modification","authors":"Meizhu Chen, Lin Wang, Jinying Li, Chunwei Yang","doi":"10.1002/adts.70543","DOIUrl":"10.1002/adts.70543","url":null,"abstract":"<div>\u0000 \u0000 Density functional theory (DFT) calculations were performed to investigate the synergistic enhancement mechanism of P doping and N vacancy modification on the hydrogen evolution reaction (HER) catalytic performance of g-C3N4. Single modification offers only limited improvement in HER activity. The combination of P doping and N vacancy exhibits a synergistic effect. This synergy tunes the hydrogen adsorption free energy to ΔGH* = 0.05 eV, comparable to that of Pt(111) (ΔGH* = −0.09 eV). Electronic structure and charge analysis reveal the electron-rich region from P doping and the electron-deficient region from N vacancy undergo charge compensation. This process regulates the C 2p band center at the active site and balances the hydrogen adsorption-desorption. The synergistic system narrows the bandgap and reduces the carrier effective mass. The H* diffusion barrier decreases to 0.42 eV, and the theoretical overpotential reaches 0.18 V, indicating a substantial improvement in kinetic performance. Phonon spectrum calculations show no imaginary frequencies, confirming dynamic stability of the system. Ab initio molecular dynamics (AIMD) simulations verify that the structure remains stable at 300 K and 500 K. This work provides a reliable theoretical foundation for designing efficient non-metal catalysts for the hydrogen evolution reaction via water electrolysis.\u0000 </div>","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 9","pages":""},"PeriodicalIF":3.2,"publicationDate":"2026-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148853322","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

Study on Contact Characteristics Between Supporting Wheel System-Track Plate and Soil Internal Stress Transmissibility 支承轮系统-履带板接触特性与土体内应力传递率研究

IF 3.2 4区工程技术

Advanced Theory and Simulations Pub Date : 2026-08-29 DOI: 10.1002/adts.70530

Hong Zhang, Wenjie An, Jiaqi Song, Lichen Tian

{"title":"Study on Contact Characteristics Between Supporting Wheel System-Track Plate and Soil Internal Stress Transmissibility","authors":"Hong Zhang, Wenjie An, Jiaqi Song, Lichen Tian","doi":"10.1002/adts.70530","DOIUrl":"https://doi.org/10.1002/adts.70530","url":null,"abstract":"<div>\u0000 \u0000 To study the stress transfer among multiple road wheels, track shoes, and soil during tracked vehicle travel on soft terrain, this paper proposes a three-layer coupled stress transfer model based on Hertz contact theory. This model brings the road-wheel system, track shoes, and soil into a unified framework. We build a simulation platform for the “Smart Crawler No. 1” vehicle on sandy soil by combining rigid–flexible multibody dynamics with finite element methods. The platform allows us to examine how contact stresses at each road wheel change with travel speed and how stress distributes within the soil. We verify the model using field experiments. The results show that the first and last road wheels have higher stress and wider stress spread than the other wheels. The contact stress at the third road wheel changes most with speed. The contact elements mainly experience compressive stress in the Y direction, with clear alternating tension–compression behavior. In the soil under the track shoes, vertical and horizontal stresses are highly uneven. After each wheel passes, stress peaks appear at various depths, and these peaks occur later as depth increases. Moreover, travel speed has a much stronger effect on vertical stress than on horizontal stress.\u0000 </div>","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 9","pages":""},"PeriodicalIF":3.2,"publicationDate":"2026-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148849368","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. 9/2026) 发布信息（Adv. Theory Simul. 9/2026）

IF 3.2 4区工程技术

Advanced Theory and Simulations Pub Date : 2026-08-27 DOI: 10.1002/adts.70546

引用次数: 0

Superatomic Hydrogen: Electron Delocalization at Reduced Pressures Compared to Metallic Hydrogen 超原子氢：与金属氢相比，在减压下的电子离域

IF 3.2 4区工程技术

Advanced Theory and Simulations Pub Date : 2026-08-27 DOI: 10.1002/adts.70539

Jia Fan, Chenxi Wan, Rui Liu, Baiqiang Liu, Zhen Gong, Hongbo Jing, Siyang Liu, Zhigang Wang

{"title":"Superatomic Hydrogen: Electron Delocalization at Reduced Pressures Compared to Metallic Hydrogen","authors":"Jia Fan, Chenxi Wan, Rui Liu, Baiqiang Liu, Zhen Gong, Hongbo Jing, Siyang Liu, Zhigang Wang","doi":"10.1002/adts.70539","DOIUrl":"https://doi.org/10.1002/adts.70539","url":null,"abstract":"<div>\u0000 \u0000 Realizing metallic hydrogen, a crystal state in which hydrogen atoms exhibit electron delocalization due to high-density aggregation, has long been a central goal in high-pressure condensed matter physics. However, the extreme pressures required—exceeding hundreds of gigapascals—remain a formidable challenge. Here, we report a discovery that a finite number of hydrogen atoms can exhibit electron delocalization similar to that in metallic hydrogen crystals when compressed under non-periodic symmetry. Of particular importance, high-precision ab initio calculations indicate that hydrogen atoms in this state not only correspond to high density, but also requires pressures approximately two orders of magnitude lower than those for metallic hydrogen. We refer to these high-density hydrogen atom aggregates that differ from metallic hydrogen but also exhibit electron delocalization as superatomic hydrogen. Atomic-level analyses reveal that, in superatomic hydrogen, the electron density associated with the central hydrogen atom is redistributed and all electrons are delocalized over superatomic molecular orbitals, effectively matching the recognized properties of metallic hydrogen. Thus, our discovery establishes a superatomic framework for understanding high-density hydrogen aggregation, opening different avenues for fundamental research on elemental hydrogen under confinement.\u0000 </div>","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 9","pages":""},"PeriodicalIF":3.2,"publicationDate":"2026-08-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148823277","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