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一元溶剂体系TKX-50结晶形貌的分子动力学模拟

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原子与分子物理学报 2025年第4期42卷 163-167页

作者：董羚陈芳李天浩郭国琦贾翔宇米方琦宁瑞星中北大学化学与化工学院太原030051

本文应用分子动力学方法(MD)和修正的Dreiding-TKX-50力场计算了三种单溶剂作用下TKX-50重要晶面层与溶剂层的相互作用能,采用修正的附着能模型预测了TKX-50在不同溶剂中的结晶形貌并与实验结果进行了对比.计算结果表明,TKX-50晶体真空... 详细信息

本文应用分子动力学方法(MD)和修正的Dreiding-TKX-50力场计算了三种单溶剂作用下TKX-50重要晶面层与溶剂层的相互作用能,采用修正的附着能模型预测了TKX-50在不同溶剂中的结晶形貌并与实验结果进行了对比.计算结果表明,TKX-50晶体真空形貌中的重要晶面为(020)、(011)、(11-1)和(100).水(H_(2)O)溶剂和N,N-二甲基甲酰胺(DMF)溶剂作用后所预测的TKX-50晶体形貌近似梭形,纵横比为1.857和2.073.乙二醇(EG)溶剂作用后所预测的TKX-50晶体形貌为块体,纵横比为2.320.

关键词：附着能结晶形貌分子动力学 TKX-50 溶剂

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组合-填充药型罩成型及侵彻靶板数值模拟

火工品 2025年第1期 44-50页

作者：张卿尚王志军伊建亚何卓朗太忻贺磊中北大学机电工程学院山西太原030051

针对聚能射流侵彻披挂爆炸反应装甲坦克顶部装甲的高效毁伤问题,提出了一种新型的组合-填充药型罩结构。采用非线性动力学分析软件AUTODYN-2D对射流形成和侵彻靶板过程进行了数值模拟,并分析了填充物材料和起爆方式对射流成型的影响以... 详细信息

针对聚能射流侵彻披挂爆炸反应装甲坦克顶部装甲的高效毁伤问题,提出了一种新型的组合-填充药型罩结构。采用非线性动力学分析软件AUTODYN-2D对射流形成和侵彻靶板过程进行了数值模拟,并分析了填充物材料和起爆方式对射流成型的影响以及炸高对侵彻性能的影响。研究结果表明:所提出的组合-填充药型罩可以形成首尾相连的两级串联射流,填充物采用铝和特氟龙时射流成型效果较好,但铝成型更加稳定;点环起爆形成的射流动能比单独点起爆形成的前级射流动能提高67.06%,后级射流动能提高29.51%;在炸高区间为2~6 CD(装药直径)时,成型射流均可以侵彻披挂爆炸反应装甲的坦克顶甲,并保持一定的剩余头部速度,且最佳炸高为5 CD。本研究对反披挂爆炸反应装甲坦克顶甲的新结构药型罩设计具有参考意义。

关键词：药型罩爆炸反应装甲填充物起爆方式炸高数值模拟

基于改进附着能量模型的TNBA晶体在二元溶剂中的形貌预测

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原子与分子物理学报 2025年第5期42卷 137-142页

作者：都吉航王保国陈亚芳李鑫懿赵文虎张彦亮中北大学环境与安全工程学院太原030051 山西北方晋东化工有限公司阳泉045000

TNBA作为一种新型含能材料,其具有高爆速,低敏感性的特点,为了研究TNBA在二元溶剂中的生长形貌,本研究采用附着能(AE)模型来预测TNBA在真空中的晶体形貌,同时采用改进附着能(MAE)模型和分子动力学(MD)方法,预测了TNBA晶体在四种不同二... 详细信息

TNBA作为一种新型含能材料,其具有高爆速,低敏感性的特点,为了研究TNBA在二元溶剂中的生长形貌,本研究采用附着能(AE)模型来预测TNBA在真空中的晶体形貌,同时采用改进附着能(MAE)模型和分子动力学(MD)方法,预测了TNBA晶体在四种不同二元溶剂中二甲基甲醇(IPA)/丙酮(AC)、IPA/二甲基亚砜(DMSO)、IPA/乙酸乙酯(EA)和IPA/水(H_(2)O)的晶体形貌.结果表明,TNBA晶体在真空中的形态为不规则的多面体,由六个重要的主生长晶面构成,分别为(100)、(110)、(011)、(11-1)、(10-2)和(002),其中(100)面所占比例最大,达到33.766%.在IPA/DMSO和PA/EA溶剂中重结晶得到的晶体为块状,在IPA/AC和IPA/H_(2)O为棒状.总而言之,IPA/DMSO和IPA/EA溶剂更适合TNBA晶体重结晶选择.

关键词： TNBA晶体改进附着能量模型二元溶剂形貌预测分子动力学模拟

Perpendicularly assembled oriented electrospinning nanofibers based piezoresistive pressure sensor with wide measurement range

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Nano Research 2024年第7期17卷 6493-6501页

作者： Xiaoxue Bi Zhigang Duan Xiaojuan Hou Shuo Qian Mengjiao Yuan Jiajun Hu Jie Zhang Yuchen Lu Yanli Liu Jian He Zhiling Peng Xiujian Chou School of Mechanical and Electrical Engineering North University of ChinaTaiyuan 030051China Science and Technology on Electronic Test and Measurement Laboratory North University of ChinaTaiyuan 030051China School of Software North University of ChinaTaiyuan 030051China School of Information and Communication Engineering North University of ChinaTaiyuan 030051China

With the rapid development of wearable electronics,flexible pressure sensors have attracted wide attention in human–computer interaction and intelligent ***,it is a challenge to achieve a sensor with high sensitivity,wide measurement range,and wearing ***,we develop an oriented electrospinning thermoplastic polyurethane/polyacrylonitrile(TPU/PAN)nanofibers(OETPN)based piezoresistive pressure sensor(PONPS)in which the active layer and the electrode are assembled *** interdigital electrode is fabricated by spraying silver nanowires(AgNWs)on the OETPN through a mask *** active layer is composed of OETPN coated with MXene,encapsulated on the electrode by polyurethane(PU)*** porous structure of nanofibers membrane broadens the measurement range of the *** oriented nanofibers as active layer can improve the sensitivity in low pressure,because oriented nanofibers without interweaving nanofibers are more compressible than disordered *** prepared using the spraying method creates nanoscale microstructure and increases *** perpendicular assembly has greater response between the active layer and the electrode than the parallel assembly to improve the *** sensor exhibits high sensitivity(6.71 kPa^(−1),0.02–2 kPa)and wide measurement range(0.02–700 kPa).The sensor can detect weak signals such as radial artery.A pressure array constructed precisely represents the distribution of *** intelligent throat is created by combining machine learning algorithms with the *** can detect and recognize subtle throat vibrations while speaking,achieving recognition accuracy up to 100%using support vector machine(SVM)for five words with different *** fabricated sensor shows promising prospects in personal healthcare and intelligent robots.

关键词： oriented nanofibers perpendicular assembly parallel assembly intelligent throat machine learning algorithms

Microstructure evolution,texture and mechanical properties of a Mg-Gd-Y-Zn-Zr alloy fabricated by cyclic expansion extrusion with an asymmetrical extrusion cavity:The influence of passes and processing route

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Journal of Magnesium and Alloys 2021年第3期9卷 964-982页

作者： Zhaoming Yan Xubin Li Jie Zheng Zhimin Zhang Qiang Wang Kaihua Xu Hongzhi Fan Guanshi Zhang Jiaxuan Zhu Yong Xue School of Materials Science and Engineering North University of ChinaTaiyuan 030051China College of Mechatronics Engineering North University of ChinaTaiyuan 030051China

In the present work,two processing routes(A and B)with 3 CEE-AEC passes are performed on Mg-13 Gd-4 Y-2 Zn-0.4 Zr alloys,and the resultant microstructure evolution,texture analysis and mechanical properties are investigated *** core difference between the two processing routes is the orientation between the expansion and extrusion steps,i.e.,they are parallel to each other for on route A and perpendicular to each other for route *** results show that a remarkable grain refinement is achieved via both processing routes due to dynamic recrystallization(DRX).Fine equiaxed grains are observed in the samples processed with route B with a final size of 3.6±0.4μm compared to the grain size of 4.5±0.5μm with route *** an increasing number of CEE-AEC passes,the overall texture intensity decreases,and the basal texture gradually changes to the mixed texture *** shear deformation introduced by the asymmetrical extrusion cavity promotes a broad angular distribution of the basal planes on routes A and B,leading to an obvious increase in the Schmid factor for the activation of the basal a slip *** tensile test at ambient temperature reveals that the comprehensive mechanical properties are improved,and the conventional mechanical anisotropy of as-received alloys is alleviated by successive CEE-AEC processing,which is mainly derived from the competitive balance relation between the grain refinement and texture modification.

关键词： CEE-AEC Mg-Gd-Y-Zn-Zr Microstructure Texture Mechanical properties

MOF-derived Zn-Co-Ni sulfides with hollow nanosword arrays for high-efficiency overall water and urea electrolysis

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Green Energy & Environment 2023年第3期8卷 798-811页

作者： Xiaoqiang Du Yangyang Ding Xiaoshuang Zhang School of Chemical Engineering and Technology North University of ChinaTaiyuan030051China School of Science North University of ChinaTaiyuan030051China

Water electrolysis is a promising technology to produce hydrogen but it was severely restricted by the slow oxygen evolution reaction(OER).Herein,we firstly reported an advanced electrocatalyst of MOF-derived hollow Zn-Co-Ni sulfides(ZnS@Co_(9)S_(8)@Ni_(3)S_(2)-1/2,abbreviated as ZCNS-1/2)nanosword arrays(NSAs)with remarkable hydrogen evolution reaction(HER),OER and corresponding water electrolysis per*** reach a current density of 10 mA cm^(-2),the cell voltage of assembled ZCNS-1/2//ZCNS-1/2 for urea electrolysis(1.314 V)is 208 mV lower than that for water electrolysis(1.522 V)and stably catalyzed for over 15 h,substantially outperforming the most reported water and urea electrolysis *** functional theory calculations and experimental result clearly reveal that the properties of large electrochemical active surface area(ECSA)caused by hollow NSAs and fast charge transfer resulted from the Co_(9)S_(8)@Ni_(3)S_(2) heterostructure endow the ZCNS-1/2 electrode with an enhanced electrocatalytic performance.

关键词： Water electrolysis Urea electrolysis MOF Multi-metal sulfides Density functional theory

Implementation of Balanced Strength and Toughness of VW93A Rare-Earth Magnesium Alloy with Regulating the Overlapping Structure of Lamellar LPSO Phase and β′Phase

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Acta Metallurgica Sinica(English Letters) 2024年第10期37卷 1735-1751页

作者： Chao Wang Xi Zhao Yayun He Dingxia Zheng School of Aerospace Engineering North University of ChinaTaiyuan030051China School of Mechanical and Electrical Engineering North University of ChinaTaiyuan030051China

Although extensive research has been conducted on the strengthening mechanism of rare-earth magnesium alloys,achieving a balance between strength and toughness has proven *** paper introduces a method for regulating the overlapping structure of the lamellar long-period stacking ordered(LPSO)phase andβ′phase to achieve a balance between strength and toughness in the *** focusing on the extruded VW93A alloy cabin component,the study delves into the mechanism of the alloy's strength and toughness through a comparative analysis of the microstructure characteristics and room-temperature mechanical properties of the alloys in various ***,the molecular dynamics simulation is employed to clarify the mechanism of the alloy's strength and toughness balance induced by the overlapping *** findings reveal that when theβ′phase precipitates in the alloy alone,a significant increase in strength is achieved by pinning dislocations,albeit at the expense of reduced ***,the presence of the lamellar LPSO phase disperses dislocations between the LPSO phase lamellae,thereby enhancing plasticity by avoiding stress concentration resulting from dislocation *** both phases coexist in the alloy and form an overlapping structure,the dispersion of dislocations due to the lamellar LPSO phase weakens the pinning effect of theβ′phase,further reducing dislocation stacking and resulting in a balance of strength and toughness in the ***,the alloy with the overlapping structure exhibits an ultimate tensile strength and elongation of 421 MPa and 20.1%,respectively.

关键词： Extrusion Rare-earth magnesium alloys Cabin component Long-period stacking ordered(LPSO)phase β'phase Molecular dynamics simulations

Ce(DBM)3Phen doped poly(methyl methacrylate) for three-dimensional multilayered optical memory by femtosecond laser

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Journal of Rare Earths 2009年第5期27卷 786-789页

作者： JIU Hongfang ZHANG Lixin Department of Chemistry North University of China Taiyuan 030051 China Department of Chemical Engineering North University of China Taiyuan 030051China

The formation of submicrometer voids within Ce(DBM)3Phen doped poly(methyl methacrylate)(PMMA) was reported under multiphoton absorption excited by an infrared laser beam. The absorption spectra, photoluminescence and electron spin resonance (ESR) spectra before and after femtosecond laser irradiation were discussed. An ultrashort-pulsed laser beam with a pulse width of 200 femtosecond at a wavelength of 800 nm was focused into doped PMMA. The large changes in refractive index and the fluorescence associated with a void allowed conventional optical microscopy and reflection-type confocal microscopy to be used as detection methods. Voids could be arranged in a three-dimensional multilayered structure for high-density optical data storage. The separation of adjacent bits and layers were 4 and 16 μm, respectively.

关键词： doped polymer cerium optical memory rare earths

Hot Compression Behavior of Mg-Gd-Y-Zn-Zr Alloy Containing LPSO with Different Morphologies

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Acta Metallurgica Sinica(English Letters) 2023年第10期36卷 1680-1698页

作者： Rui Guo Xi Zhao Bo-Wen Hu Xue-Dong Tian Qiang Wang Zhi-Min Zhang School of Material Science and Engineering North University of ChinaTaiyuan030051China School of Aeronautics and Astronautics North University of ChinaTaiyuan030051China

In this study,hot compression behavior of as-homogenized Mg-9Gd-4Y-2Zn-0.5Zr alloys containing long period ordered(LPSO)phases with different initial morphologies was investigated under a strain rate of 0.01 s−1 at 450°*** microstructure,texture evolution and dynamic recrystallization(DRX)mechanism under different strains(0.1,0.3,0.5,0.7,and 1.4)were *** compression conditions,the block-shape phase and deformedα-Mg matrix were regularly arranged vertically in the compression direction(CD).The particle phase(Mg5RE)and amount of kink bands were *** degree of kink increased initially and decreased significantly when the deformation strain reached *** DRX mechanisms were produced during the compression process:(i)The block LPSO,Mg5RE and Zr-Zn phase activated DRX through the particle stimulated nucleation(PSN)mechanism.(ii)Several DRX activated on the serrated grain boundary between the two parent grains through discontinuous DRX(DDRX)mechanism.(iii)A large number of kink bands and larger spacing of lamellar LPSO increased the nucleation of DRX through continuous DRX(CDRX)*** combination of different recrystallization mechanisms has evident effects on grain *** increased as compression proceeds,and the texture was gradually weakened.

关键词： Mg-Gd-Y-Zn-Zr alloy Compression Long period ordered(LPSO)phase Recrystallization mechanism