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Accurate first-principles simulation for the response of 2D chemiresistive gas sensors

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npj Computational Materials 2024年第1期10卷 1818-1824页

作者： shuwei Li Liang Zhang Center for Combustion Energy Tsinghua University100084 BeijingChina School of Vehicle and Mobility Tsinghua University100084 BeijingChina State Key Laboratory of Intelligent Green Vehicle and Mobility Tsinghua University100084 BeijingChina

The realmof chemiresistive gas sensors has witnessed a notable surge in interest in two-dimensional(2D)*** advancement of high-performance 2D gas sensing materials necessitates a quantitative theoretical method capable of accurately predicting their *** this context,we present our first-principles framework for calculating the response of 2D materials,incorporating both carrier concentration and mobility.

关键词： materials. principles calculating

末次盛冰期以来冰岛南部陆坡沉积物来源变化及其对周边冰盖消涨的响应

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海洋地质与第四纪地质 2025年第1期45卷 93-108页

作者：孙舒玮赵嵩刘焱光吴东胡宁静自然资源部第一海洋研究所青岛266061 青岛海洋科技中心海洋地质过程与环境功能实验室青岛266237

冰岛南部陆坡岩芯沉积物记录的末次盛冰期以来海洋沉积物来源可以反映千年尺度的冰盖及洋流变化。本文利用冰岛南部陆坡ARC05/IS-2A岩芯沉积物浮游有孔虫AMS14C测年数据构建年代框架,并进行了粒度、颜色反射率以及高分辨率X射线荧光光... 详细信息

冰岛南部陆坡岩芯沉积物记录的末次盛冰期以来海洋沉积物来源可以反映千年尺度的冰盖及洋流变化。本文利用冰岛南部陆坡ARC05/IS-2A岩芯沉积物浮游有孔虫AMS14C测年数据构建年代框架,并进行了粒度、颜色反射率以及高分辨率X射线荧光光谱仪元素地球化学测试。根据X射线荧光光谱仪分析结果,通过因子分析方法确定了IS-2A岩芯沉积物的主要物质来源;结合前人对冰盖及洋流变化的研究,重建了末次盛冰期以来冰岛南部陆坡沉积物来源的演化过程,讨论了沉积物来源变化及其与周边主要冰盖活动之间的关系。结果表明,末次盛冰期以来IS-2A岩芯沉积物以陆源输入为主。其中,末次盛冰期研究区碎屑沉积物主要来自冰岛冰盖、不列颠-爱尔兰冰盖和斯堪的纳维亚冰盖。而在末次冰消期初期,陆源碎屑物质整体增加,它们主要来自近源冰岛冰盖、斯堪的纳维亚冰盖和不列颠-爱尔兰冰盖以及远端劳伦德冰盖。末次冰消期中后期,由于搬运条件的减弱,劳伦德冰盖的陆源输入有所减少,反映了冰盖活动对研究区沉积物来源的制约。进入全新世后,现代洋流体系形成,在冰岛-苏格兰溢流水和北大西洋暖流的共同作用下,沉积物主要来自冰岛和欧洲西部,拉布拉多半岛的碎屑物质也有部分输入。

关键词：陆坡沉积物物质来源因子分析冰岛南部末次盛冰期

Effects of Deformation Rate on the Unbinding Pathway of the MMP8-Aggrecan_IGD Complex in Cartilage

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Computer Modeling in Engineering & Sciences 2019年第8期120卷 305-318页

作者： Deng Li shuwei Chang Department of Civil Engineering National Taiwan UniversityTaipei 10617Taiwan

Mechanical force plays a critical role in the remodeling and degradation of cartilage *** cartilage tissue generates,absorbs,and transmits mechanical force,enabling specific biological processes in our body.A moderate intensity mechanical force is necessary for cartilage tissue remodeling and the adaptation of biomechanical properties,but a high intensity mechanical force can lead to pathological degradation of cartilage ***,the molecular mechanism of cartilage degradation is still *** use full atomistic simulations with SMD simulations to investigate whether the magnitude of mechanical force affects the unbinding pathway of the MMP8-Aggrecan_IGD *** find that when the pulling velocity is slow,the mechanical force required to unbind the Aggrecan_IGD from MMP8 is higher,and a three-step unbinding pathway is *** the other hand,when the pulling velocity is fast,the mechanical force required to unbind the Aggrecan_IGD from MMP8 is lower,and a two-step unbinding pathway is *** results help us to understand how the magnitude of the mechanical force affects the unbinding pathway of the enzyme-ligand complex in cartilage tissue at the molecular level.

关键词： Mechanical force steered molecular dynamics(SMD) unbinding pathway potential of mean force(PMF)

Utility and influence mechanism of densification modulation on grain boundary diffusion in NdFeB magnets

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Journal of Rare Earths 2025年第3期 569-577页

作者： San'gen Luo Munan Yang shuwei Zhong Sajjad Ur Rehman Jiajie Li Xiaoqiang Yu Bin Yang College of Rare Earths Jiangxi University of Science and Technology National Rare Earth Functional Material Innovation Center&Guorui Scientific Innovation Rare Earth Functional Materials Co. Ltd.

Grain boundary diffusion technology is pivotal in the preparation of high-performance NdFeB *** study investigates the factors that affect the efficiency of grain boundary diffusion,starting from the properties of the diffusion *** the adjustment of the sintering process,we effectively prepared magnets with varied densities that serve as the matrix for grain boundary diffusion with TbH,*** mobility characteristics of the Nd-rich phase during the densification stage are leveraged to ensure a more extensive distribution of heavy rare earth elements within the *** to the experimental results,the increase in coercivity of low-density magnets after diffusion is significantly greater than that of relatively high-density *** coercivity values measured are 805.32 kA/m for low-density magnets and 470.3 kA/m for high-density ***,grain boundary diffusion notably enhances the density of initial low-density magnets,addressing the issue of low density during the sintering *** the diffusion treatment,the Nd-rich phases primarily concentrate at the triangular grain boundaries,resulting in an increased number of cavity defects in the *** cavity defects contain atoms in a higher energy state,making them more prone to ***,the diffusion activation energy at the void defects is lower than the intracrystalline diffusion activation energy,accelerating atom *** presence of larger cavities also provides more space for atom migration,thereby promoting the diffusion *** the diffusion treatment,the proportion of bulk Nd-rich phases significantly decreases,and they infiltrate between the grains to fill the cavity defects,forming continuous fine grain *** on these observations,the study aims to explore how to utilize this information to develop an efficient technique for grain boundary diffusion.

关键词：

Guidelines for Acute Ischemic Stroke Treatment

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Neuroscience Bulletin 2020年第10期36卷 1229-1232页

作者： shuwei Qiu Yun Xu Department of Neurology Drum Tower HospitalMedical School and The State Key Laboratory of Pharmaceutical BiotechnologyInstitute of Brain ScienceNanjing UniversityNanjing 210008China Jiangsu Key Laboratory for Molecular Medicine Medical School of Nanjing UniversityNanjing 210008China Jiangsu Province Stroke Center for Diagnosis and Therapy Nanjing 210008China Nanjing Medical Center for Neurology Nanjing 210008China

Acute ischemic stroke(AIS)is one of the serious diseases endangering human health worldwide;it usually leads to serious handicap with a high risk of recurrence and *** the global burden of stroke,great advances are still being *** the publication of the 2013 guidelines for the early management of AIS patients,new high-quality evidence has resulted in prominent changes in the evidence-based treatment of AIS,such as image assessment.

关键词： Acute diseases spite

Adaptive phase field simulation of quasi-static crack propagation in rocks

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Underground Space 2018年第3期3卷 190-205页

作者： shuwei Zhou Xiaoying Zhuang Institute of Structural Mechanics Bauhaus-University WeimarWeimar 99423Germany Department of Geotechnical Engineering College of Civil EngineeringTongji UniversityShanghai 200092PR China Institute of Continuum Mechanics Leibniz University HannoverHannover 30167Germany

In this study,we present an adaptive phase field method(APFM)for modeling quasi-static crack propagation in *** initiation due to positive strains is considered,and a numerical simulation is implemented using a commercial software,COMSOL *** benchmark tests are first examined,namely,a single-edge-notched square plate subjected to respective tension and shear *** crack propagation in Brazil splitting tests,2D notched semi-circular bend(NSCB)tests,and 3D NSCB tests are subsequently simulated and *** the numerical examples indicate that the propagation of the cracks is autonomous and external fracture criteria are not required for phase field ***,the adaptive remeshing scheme reduces unnecessary global mesh refinement and exhibits good adaptability for fracture *** simulations are in good agreement with the experimental observations,and thereby indicate the feasibility and practicability of the APFM in rocks(even in 3D cases).

关键词： Phase field Adaptive scheme Rock Crack propagation

Air tightness of compressed air storage energy caverns with polymer sealing layer subjected to various air pressures

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Journal of Rock Mechanics and Geotechnical Engineering 2023年第8期15卷 2105-2116页

作者： Shikang Qin Caichu Xia shuwei Zhou College of Civil Engineering Tongji UniversityShanghai200092China Institute of Rock Mechanics Ningbo UniversityNingbo315211China

During the operation of compressed air storage energy system,the rapid change of air pressure in a cavern will cause drastic changes in air density and permeability coefficient of sealing *** calculate and properly evaluate air tightness of polymer sealing caverns,the air-pressure-related air density and permeability must be *** this context,the high-pressure air penetration in the polymer sealing layer is studied in consideration of thermodynamic change of the cavern structure during the system *** air tightness model of compressed air storage energy caverns is then *** the model,the permeability coefficient and air density of sealing layer vary with air pressure,and the effectiveness of the model is verified by field data in two test ***,a compressed air storage energy cavern is taken as an example to understand the air *** air leakage rate in the caverns is larger than that using air-pressure-independent permeability coefficient and air density,which is constant and small in the previous leakage rate *** the operating pressure of 4.5-10 MPa,the daily air leakage in the compressed air storage energy cavern of Yungang Mine with high polymer butyl rubber as the sealing material is 0.62%,which can meet the sealing requirements of compressed air storage energy *** air tightness of the polymer sealing cavern is mainly affected by the cavern operating pressure,injected air temperature,cavern radius,and sealing layer *** cavern air leakage rate will be decreased to reduce the cavern operating pressure the injection air temperature,or the cavern radius and sealing layer thickness will be increased.

关键词： Compressed air storage energy Polymer sealing layer Air tightness Permeability coefficient Air density

新质生产力与城乡要素平等交换的双向流动、梯度差异与路径

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中国海洋大学学报(社会科学版) 2025年第1期 73-84页

作者：关松立林淑伟莆田学院管理学院福建莆田351100 莆田学院乡村振兴研究院福建莆田351100

以新质生产力优化经济布局,促进新质生产力在城乡之间多层次布局和多方面协同,对推动城乡要素双向平等交换具有重要意义。通过对城乡要素平等交换的逻辑机理探讨,构建基于新质生产力的城乡要素平等交换机制,并分析在不同城乡梯度差异情... 详细信息

以新质生产力优化经济布局,促进新质生产力在城乡之间多层次布局和多方面协同,对推动城乡要素双向平等交换具有重要意义。通过对城乡要素平等交换的逻辑机理探讨,构建基于新质生产力的城乡要素平等交换机制,并分析在不同城乡梯度差异情况下新质生产力“进城”和“下乡”的路径。研究发现,国家的发展战略决定了城乡要素交换的逻辑起点,也派生了交换主体、要素市场和支撑机制,以及由此衍生的经济制度、政府行为等;新质生产力的拉力大小与城乡差距以及城乡要素交换阻力有关,要素向“乡”的拉力大于要素向“城”的拉力;新质生产力“进城”和“下乡”的路径应根据城乡梯度差异情况进行调整;乡村新质生产力的发展可以提高要素在乡村的边际报酬水平,利用比较优势吸引要素“下乡”。研究结果表明,新质生产力赋能城乡要素平等交换的路径包含从政策起点、传导路径、作用渠道到目标反馈的完整链条,通过构建自发型、内驱型城乡统筹发展方式,推动城乡融合发展,深化要素市场改革,拓展新质生产力发展空间,形成城乡融合发展新格局。

关键词：新质生产力城乡要素平等交换斜面梯度

Probabilistic Energy and Reserve Co-dispatch for High-renewable Power Systems and Its Convex Reformulation

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Journal of Modern Power Systems and Clean Energy 2023年第6期11卷 1734-1745页

作者： shuwei Xu Wenchuan Wu Bin Wang Yue Yang State Key Laboratory of Power Systems Department of Electrical EngineeringTsinghua UniversityBeijing 100084China IEEE School of Electrical Engineering and Automation Hefei University of TechnologyHefei 230009China

This paper proposes a probabilistic energy and reserve co-dispatch(PERD) model to address the strong uncertainties in high-renewable power systems. The expected costs of potential renewable energy curtailment/load shedding are fully considered in this model, which avoids insufficient or excessive emergency control capacity to produce more economical reserve decisions than conventional chance-constrained dispatch methods. Furthermore, an analytical reformulation approach of PERD is proposed to make it tractable. We firstly develop an approximation technique with high precision to convert the integral terms in objective functions into analytical ones. Then, the calculation of probabilistic constraints is equivalently transformed into an unconstrained optimization problem by introducing value-at-risk(Va R) representation. Specifically, the Va R formulas can be computed by a computationally-cheap dichotomy search algorithm. Finally, the PERD model is transformed into a convex problem, which can be solved reliably and efficiently using off-the-shelf solvers. Case studies are performed on IEEE test systems and real provincial power grids in China to illustrate the scalability and efficiency of the proposed method.

关键词： Renewable energy energy and reserve dispatch emergency control stochastic optimization analytical approximation