The rapid advancement of machine learning based tight-binding Hamiltonian(MLTB)methods has opened new avenues for efficient and accurate electronic structure simulations,particularly in large-scale systems and long-ti...The rapid advancement of machine learning based tight-binding Hamiltonian(MLTB)methods has opened new avenues for efficient and accurate electronic structure simulations,particularly in large-scale systems and long-time scenarios.This review begins with a concise overview of traditional tight-binding(TB)models,including both(semi-)empirical and first-principles approaches,establishing the foundation for understanding MLTB developments.We then present a systematic classification of existing MLTB methodologies,grouped into two major categories:direct prediction of TB Hamiltonian elements and inference of empirical parameters.A comparative analysis with other ML-based electronic structure models is also provided,highlighting the advancement of MLTB approaches.Finally,we explore the emerging MLTB application ecosystem,highlighting how the integration of MLTB models with a diverse suite of post-processing tools from linear-scaling solvers to quantum transport frameworks and molecular dynamics interfaces is essential for tackling complex scientific problems across different domains.The continued advancement of this integrated paradigm promises to accelerate materials discovery and open new frontiers in the predictive simulation of complex quantum phenomena.展开更多
A rapidly growing field is piezoresistive sensor for accurate respiration rate monitoring to suppress the worldwide respiratory illness.However,a large neglected issue is the sensing durability and accuracy without in...A rapidly growing field is piezoresistive sensor for accurate respiration rate monitoring to suppress the worldwide respiratory illness.However,a large neglected issue is the sensing durability and accuracy without interference since the expiratory pressure always coupled with external humidity and temperature variations,as well as mechanical motion artifacts.Herein,a robust and biodegradable piezoresistive sensor is reported that consists of heterogeneous MXene/cellulose-gelation sensing layer and Ag-based interdigital electrode,featuring customizable cylindrical interface arrangement and compact hierarchical laminated architecture for collectively regulating the piezoresistive response and mechanical robustness,thereby realizing the long-term breath-induced pressure detection.Notably,molecular dynamics simulations reveal the frequent angle inversion and reorientation of MXene/cellulose in vacuum filtration,driven by shear forces and interfacial interactions,which facilitate the establishment of hydrogen bonds and optimize the architecture design in sensing layer.The resultant sensor delivers unprecedented collection features of superior stability for off-axis deformation(0-120°,~2.8×10^(-3) A)and sensing accuracy without crosstalk(humidity 50%-100%and temperature 30-80).Besides,the sensor-embedded mask together with machine learning models is achieved to train and classify the respiration status for volunteers with different ages(average prediction accuracy~90%).It is envisioned that the customizable architecture design and sensor paradigm will shed light on the advanced stability of sustainable electronics and pave the way for the commercial application in respiratory monitory.展开更多
Continuous monitoring of biosignals is essential for advancing early disease detection,personalized treatment,and health management.Flexible electronics,capable of accurately monitoring biosignals in daily life,have g...Continuous monitoring of biosignals is essential for advancing early disease detection,personalized treatment,and health management.Flexible electronics,capable of accurately monitoring biosignals in daily life,have garnered considerable attention due to their softness,conformability,and biocompatibility.However,several challenges remain,including imperfect skin-device interfaces,limited breathability,and insufficient mechanoelectrical stability.On-skin epidermal electronics,distinguished by their excellent conformability,breathability,and mechanoelectrical robustness,offer a promising solution for high-fidelity,long-term health monitoring.These devices can seamlessly integrate with the human body,leading to transformative advancements in future personalized healthcare.This review provides a systematic examination of recent advancements in on-skin epidermal electronics,with particular emphasis on critical aspects including material science,structural design,desired properties,and practical applications.We explore various materials,considering their properties and the corresponding structural designs developed to construct high-performance epidermal electronics.We then discuss different approaches for achieving the desired device properties necessary for long-term health monitoring,including adhesiveness,breathability,and mechanoelectrical stability.Additionally,we summarize the diverse applications of these devices in monitoring biophysical and physiological signals.Finally,we address the challenges facing these devices and outline future prospects,offering insights into the ongoing development of on-skin epidermal electronics for long-term health monitoring.展开更多
Wide-temperature applications of sodium-ion batteries(SIBs)are severely limited by the sluggish ion insertion/diffusion kinetics of conversion-type anodes.Quantum-sized transition metal dichalcogenides possess unique ...Wide-temperature applications of sodium-ion batteries(SIBs)are severely limited by the sluggish ion insertion/diffusion kinetics of conversion-type anodes.Quantum-sized transition metal dichalcogenides possess unique advantages of charge delocalization and enrich uncoordinated electrons and short-range transfer kinetics,which are crucial to achieve rapid low-temperature charge transfer and high-temperature interface stability.Herein,a quantum-scale FeS_(2) loaded on three-dimensional Ti_(3)C_(2) MXene skeletons(FeS_(2) QD/MXene)fabricated as SIBs anode,demonstrating impressive performance under wide-temperature conditions(−35 to 65).The theoretical calculations combined with experimental characterization interprets that the unsaturated coordination edges of FeS_(2) QD can induce delocalized electronic regions,which reduces electrostatic potential and significantly facilitates efficient Na+diffusion across a broad temperature range.Moreover,the Ti_(3)C_(2) skeleton reinforces structural integrity via Fe-O-Ti bonding,while enabling excellent dispersion of FeS_(2) QD.As expected,FeS_(2) QD/MXene anode harvests capacities of 255.2 and 424.9 mAh g^(−1) at 0.1 A g^(−1) under−35 and 65,and the energy density of FeS_(2) QD/MXene//NVP full cell can reach to 162.4 Wh kg^(−1) at−35,highlighting its practical potential for wide-temperatures conditions.This work extends the uncoordinated regions induced by quantum-size effects for exceptional Na^(+)ion storage and diffusion performance at wide-temperatures environment.展开更多
Vacancy defects,as fundamental disruptions in metallic lattices,play an important role in shaping the mechanical and electronic properties of aluminum crystals.However,the influence of vacancy position under coupled t...Vacancy defects,as fundamental disruptions in metallic lattices,play an important role in shaping the mechanical and electronic properties of aluminum crystals.However,the influence of vacancy position under coupled thermomechanical fields remains insufficiently understood.In this study,transmission and scanning electron microscopy were employed to observe dislocation structures and grain boundary heterogeneities in processed aluminum alloys,suggesting stress concentrations and microstructural inhomogeneities associated with vacancy accumulation.To complement these observations,first-principles calculations and molecular dynamics simulations were conducted for seven single-vacancy configurations in face-centered cubic aluminum.The stress response,total energy,density of states(DOS),and differential charge density were examined under varying compressive strain(ε=0–0.1)and temperature(0–600 K).The results indicate that face-centered vacancies tend to reduce mechanical strength and perturb electronic states near the Fermi level,whereas corner and edge vacancies appear to have weaker effects.Elevated temperatures may partially restore electronic uniformity through thermal excitation.Overall,these findings suggest that vacancy position exerts a critical but position-dependent influence on coupled structure-property relationships,offering theoretical insights and preliminary experimental support for defect-engineered aluminum alloy design.展开更多
Classical computation of electronic properties in large-scale materials remains challenging.Quantum computation has the potential to offer advantages in memory footprint and computational scaling.However,general and v...Classical computation of electronic properties in large-scale materials remains challenging.Quantum computation has the potential to offer advantages in memory footprint and computational scaling.However,general and viable quantum algorithms for simulating large-scale materials are still limited.We propose and implement random-state quantum algorithms to calculate electronic-structure properties of real materials.Using a random state circuit on a small number of qubits,we employ real-time evolution with first-order Trotter decomposition and Hadamard test to obtain electronic density of states,and we develop a modified quantum phase estimation algorithm to calculate real-space local density of states via direct quantum measurements.Furthermore,we validate these algorithms by numerically computing the density of states and spatial distributions of electronic states in graphene,twisted bilayer graphene quasicrystals,and fractal lattices,covering system sizes from hundreds to thousands of atoms.Our results manifest that the random-state quantum algorithms provide a general and qubit-efficient route to scalable simulations of electronic properties in large-scale periodic and aperiodic materials.展开更多
针对触摸屏监控系统不能满足大中型立体仓库对数据进行存储和处理的功能需求,在Visual Studio 2019集成开发环境中,采用C#语言开发一套立体仓库上位机控制系统。以多线程的方式实时读取库位信息;以S7-1200 PLC作为主控制器,设计产品的...针对触摸屏监控系统不能满足大中型立体仓库对数据进行存储和处理的功能需求,在Visual Studio 2019集成开发环境中,采用C#语言开发一套立体仓库上位机控制系统。以多线程的方式实时读取库位信息;以S7-1200 PLC作为主控制器,设计产品的自动入库和自动出库程序流程,采用SCL语言设计了库位先进先出的控制程序。C#和S7-1200 PLC之间采用S7通信的方式控制立体仓库的出入库操作和库位信息采集,3年的现场运行情况表明,整个系统能在上位机上对立体仓库进行手动控制和自动控制,能精确快速地进行入库出库操作,运行平稳,上位机上能正确实时显示库位信息,达到了预期的结果。展开更多
食源性蛋白淀粉样纤维化聚集具有独特的结构特性,蚕豆11S蛋白(fava bean 11S protein,FP)作为一种可持续蛋白资源,表现出巨大的潜力。该研究探究了蚕豆11S蛋白淀粉样纤维化聚集(fibrotic aggregation of 11S protein in fava bean,FPF)...食源性蛋白淀粉样纤维化聚集具有独特的结构特性,蚕豆11S蛋白(fava bean 11S protein,FP)作为一种可持续蛋白资源,表现出巨大的潜力。该研究探究了蚕豆11S蛋白淀粉样纤维化聚集(fibrotic aggregation of 11S protein in fava bean,FPF)在形成过程中的动态演变,包括其结构表征和功能特性。6 g/100 mL的FP通过酸热处理(pH 2,85℃)不同时间(0~24 h)后得到FPF。处理后的样品通过硫黄素T、荧光、二酪氨酸、透射电子显微镜、傅里叶红外光谱等进行结构表征,结果表明FP先在酸热过程中水解成多肽,再自组装成富含β-折叠结构的FPF(由0 h的34.44%增加到24 h的45.89%)。通过起泡性、乳化性和凝胶特性等对FPF功能特性进行表征,与FP相比,反应24 h后的FPF具有更好的起泡性、乳化性和凝胶特性。此外,FPF在体外细胞实验中没有表现出细胞毒性。研究结果为FPF的形成规律提供了理论支撑。展开更多
基金supported by the Advanced Materials-National Science and Technology Major Project(Grant No.2025ZD0618401)the National Natural Science Foundation of China(Grant No.12504285)+1 种基金the Natural Science Foundation of Jiangsu Province(Grant No.BK20250472)NFSG grant from BITS-Pilani,Dubai campus。
文摘The rapid advancement of machine learning based tight-binding Hamiltonian(MLTB)methods has opened new avenues for efficient and accurate electronic structure simulations,particularly in large-scale systems and long-time scenarios.This review begins with a concise overview of traditional tight-binding(TB)models,including both(semi-)empirical and first-principles approaches,establishing the foundation for understanding MLTB developments.We then present a systematic classification of existing MLTB methodologies,grouped into two major categories:direct prediction of TB Hamiltonian elements and inference of empirical parameters.A comparative analysis with other ML-based electronic structure models is also provided,highlighting the advancement of MLTB approaches.Finally,we explore the emerging MLTB application ecosystem,highlighting how the integration of MLTB models with a diverse suite of post-processing tools from linear-scaling solvers to quantum transport frameworks and molecular dynamics interfaces is essential for tackling complex scientific problems across different domains.The continued advancement of this integrated paradigm promises to accelerate materials discovery and open new frontiers in the predictive simulation of complex quantum phenomena.
基金supported by the National Natural Science Foundation of China(22074072,22274083,52376199)the Shandong Provincial Natural Science Foundation(ZR2023LZY005)+1 种基金the Exploration Project of the State Key Laboratory of BioFibers and EcoTextiles of Qingdao University(TSKT202101)the Fundamental Research Funds for the Central Universities(2022BLRD13,2023BLRD01).
文摘A rapidly growing field is piezoresistive sensor for accurate respiration rate monitoring to suppress the worldwide respiratory illness.However,a large neglected issue is the sensing durability and accuracy without interference since the expiratory pressure always coupled with external humidity and temperature variations,as well as mechanical motion artifacts.Herein,a robust and biodegradable piezoresistive sensor is reported that consists of heterogeneous MXene/cellulose-gelation sensing layer and Ag-based interdigital electrode,featuring customizable cylindrical interface arrangement and compact hierarchical laminated architecture for collectively regulating the piezoresistive response and mechanical robustness,thereby realizing the long-term breath-induced pressure detection.Notably,molecular dynamics simulations reveal the frequent angle inversion and reorientation of MXene/cellulose in vacuum filtration,driven by shear forces and interfacial interactions,which facilitate the establishment of hydrogen bonds and optimize the architecture design in sensing layer.The resultant sensor delivers unprecedented collection features of superior stability for off-axis deformation(0-120°,~2.8×10^(-3) A)and sensing accuracy without crosstalk(humidity 50%-100%and temperature 30-80).Besides,the sensor-embedded mask together with machine learning models is achieved to train and classify the respiration status for volunteers with different ages(average prediction accuracy~90%).It is envisioned that the customizable architecture design and sensor paradigm will shed light on the advanced stability of sustainable electronics and pave the way for the commercial application in respiratory monitory.
基金supported by National Natural Science Foundation of China(Grant Nos.52025055,52375576,52350349)Key Research and Development Program of Shaanxi(Program No.2022GXLH-01-12)+2 种基金Joint Fund of Ministry of Education for Equipment Pre-research(No.8091B03012304)Aeronautical Science Foundation of China(No.2022004607001)the Fundamental Research Funds for the Central Universities(No.xtr072024031).
文摘Continuous monitoring of biosignals is essential for advancing early disease detection,personalized treatment,and health management.Flexible electronics,capable of accurately monitoring biosignals in daily life,have garnered considerable attention due to their softness,conformability,and biocompatibility.However,several challenges remain,including imperfect skin-device interfaces,limited breathability,and insufficient mechanoelectrical stability.On-skin epidermal electronics,distinguished by their excellent conformability,breathability,and mechanoelectrical robustness,offer a promising solution for high-fidelity,long-term health monitoring.These devices can seamlessly integrate with the human body,leading to transformative advancements in future personalized healthcare.This review provides a systematic examination of recent advancements in on-skin epidermal electronics,with particular emphasis on critical aspects including material science,structural design,desired properties,and practical applications.We explore various materials,considering their properties and the corresponding structural designs developed to construct high-performance epidermal electronics.We then discuss different approaches for achieving the desired device properties necessary for long-term health monitoring,including adhesiveness,breathability,and mechanoelectrical stability.Additionally,we summarize the diverse applications of these devices in monitoring biophysical and physiological signals.Finally,we address the challenges facing these devices and outline future prospects,offering insights into the ongoing development of on-skin epidermal electronics for long-term health monitoring.
基金supported by the National Nature Science Foundation of China(Nos.52202335 and 52171227)Natural Science Foundation of Jiangsu Province(No.BK20221137)National Key R&D Program of China(2024YFE0108500).
文摘Wide-temperature applications of sodium-ion batteries(SIBs)are severely limited by the sluggish ion insertion/diffusion kinetics of conversion-type anodes.Quantum-sized transition metal dichalcogenides possess unique advantages of charge delocalization and enrich uncoordinated electrons and short-range transfer kinetics,which are crucial to achieve rapid low-temperature charge transfer and high-temperature interface stability.Herein,a quantum-scale FeS_(2) loaded on three-dimensional Ti_(3)C_(2) MXene skeletons(FeS_(2) QD/MXene)fabricated as SIBs anode,demonstrating impressive performance under wide-temperature conditions(−35 to 65).The theoretical calculations combined with experimental characterization interprets that the unsaturated coordination edges of FeS_(2) QD can induce delocalized electronic regions,which reduces electrostatic potential and significantly facilitates efficient Na+diffusion across a broad temperature range.Moreover,the Ti_(3)C_(2) skeleton reinforces structural integrity via Fe-O-Ti bonding,while enabling excellent dispersion of FeS_(2) QD.As expected,FeS_(2) QD/MXene anode harvests capacities of 255.2 and 424.9 mAh g^(−1) at 0.1 A g^(−1) under−35 and 65,and the energy density of FeS_(2) QD/MXene//NVP full cell can reach to 162.4 Wh kg^(−1) at−35,highlighting its practical potential for wide-temperatures conditions.This work extends the uncoordinated regions induced by quantum-size effects for exceptional Na^(+)ion storage and diffusion performance at wide-temperatures environment.
基金supported by the Research Project on Strengthening the Construction of an Important Ecological Security Barrier in Northern China by Higher Education Institutions in the Inner Mongolia Autonomous Region(STAQZX202313)the Inner Mongolia Autonomous Region Education Science‘14th Five-Year Plan’2024 Annual Research Project(NGJGH2024635).
文摘Vacancy defects,as fundamental disruptions in metallic lattices,play an important role in shaping the mechanical and electronic properties of aluminum crystals.However,the influence of vacancy position under coupled thermomechanical fields remains insufficiently understood.In this study,transmission and scanning electron microscopy were employed to observe dislocation structures and grain boundary heterogeneities in processed aluminum alloys,suggesting stress concentrations and microstructural inhomogeneities associated with vacancy accumulation.To complement these observations,first-principles calculations and molecular dynamics simulations were conducted for seven single-vacancy configurations in face-centered cubic aluminum.The stress response,total energy,density of states(DOS),and differential charge density were examined under varying compressive strain(ε=0–0.1)and temperature(0–600 K).The results indicate that face-centered vacancies tend to reduce mechanical strength and perturb electronic states near the Fermi level,whereas corner and edge vacancies appear to have weaker effects.Elevated temperatures may partially restore electronic uniformity through thermal excitation.Overall,these findings suggest that vacancy position exerts a critical but position-dependent influence on coupled structure-property relationships,offering theoretical insights and preliminary experimental support for defect-engineered aluminum alloy design.
基金supported by the Major Project for the Integration of ScienceEducation and Industry (Grant No.2025ZDZX02)。
文摘Classical computation of electronic properties in large-scale materials remains challenging.Quantum computation has the potential to offer advantages in memory footprint and computational scaling.However,general and viable quantum algorithms for simulating large-scale materials are still limited.We propose and implement random-state quantum algorithms to calculate electronic-structure properties of real materials.Using a random state circuit on a small number of qubits,we employ real-time evolution with first-order Trotter decomposition and Hadamard test to obtain electronic density of states,and we develop a modified quantum phase estimation algorithm to calculate real-space local density of states via direct quantum measurements.Furthermore,we validate these algorithms by numerically computing the density of states and spatial distributions of electronic states in graphene,twisted bilayer graphene quasicrystals,and fractal lattices,covering system sizes from hundreds to thousands of atoms.Our results manifest that the random-state quantum algorithms provide a general and qubit-efficient route to scalable simulations of electronic properties in large-scale periodic and aperiodic materials.
文摘针对触摸屏监控系统不能满足大中型立体仓库对数据进行存储和处理的功能需求,在Visual Studio 2019集成开发环境中,采用C#语言开发一套立体仓库上位机控制系统。以多线程的方式实时读取库位信息;以S7-1200 PLC作为主控制器,设计产品的自动入库和自动出库程序流程,采用SCL语言设计了库位先进先出的控制程序。C#和S7-1200 PLC之间采用S7通信的方式控制立体仓库的出入库操作和库位信息采集,3年的现场运行情况表明,整个系统能在上位机上对立体仓库进行手动控制和自动控制,能精确快速地进行入库出库操作,运行平稳,上位机上能正确实时显示库位信息,达到了预期的结果。
