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纳滤膜孔结构、荷电性质、分离机理及动电性质研究进展 被引量:35
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作者 王晓琳 涂丛慧 +2 位作者 方彦彦 肖燕 周波 《膜科学与技术》 CAS CSCD 北大核心 2011年第3期127-134,共8页
纳滤膜拥有介于反渗透膜和超滤膜之间的截留分子量,同时对无机盐的截留率随着盐的种类和浓度而改变,广泛应用于各种水净化处理和产品精制分离过程.文章从纳滤膜孔结构和荷电性质、纳滤膜分离机理及其模型、纳滤膜动电性质等三个方面对... 纳滤膜拥有介于反渗透膜和超滤膜之间的截留分子量,同时对无机盐的截留率随着盐的种类和浓度而改变,广泛应用于各种水净化处理和产品精制分离过程.文章从纳滤膜孔结构和荷电性质、纳滤膜分离机理及其模型、纳滤膜动电性质等三个方面对纳滤膜分离技术20多年来的基础及应用研究进展进行回顾和总结,简要分析了今后纳滤膜分离技术的发展方向及趋势. 展开更多
关键词 纳滤膜 结构模型 非平衡热力学 筛分效应 效应 动电性质
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低分子量有机酸对砖红壤动电性质的影响 被引量:4
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作者 李成保 徐仁扣 季国亮 《土壤学报》 CAS CSCD 北大核心 2004年第5期676-680,共5页
研究了 5种低分子量有机酸 ,即醋酸、柠檬酸、马来酸、苹果酸和草酸 ,对昆明和徐闻两种砖红壤动电性质的影响。结果表明 ,在试验条件下 ,两种砖红壤的 ζ电位随醋酸浓度的递增逐渐正移 ,而后 ζ电位正移速率显著增大 ,再后 ζ电位渐趋稳... 研究了 5种低分子量有机酸 ,即醋酸、柠檬酸、马来酸、苹果酸和草酸 ,对昆明和徐闻两种砖红壤动电性质的影响。结果表明 ,在试验条件下 ,两种砖红壤的 ζ电位随醋酸浓度的递增逐渐正移 ,而后 ζ电位正移速率显著增大 ,再后 ζ电位渐趋稳定 ;两者的 ζ电位随柠檬酸浓度的增加向更负的方向移动 ,在试验浓度范围 (0~ 0 .1 5mmolL-1 )内 ,负移的速率没有明显差别。在pH 3.2至 6 .0之间 ,含有不同有机酸的两种砖红壤悬液的ζ电位均具有如下顺序 :醋酸 >马来酸 >苹果酸 >柠檬酸 >草酸 ;含同一有机酸的悬液在相同pH下的 ζ电位 ,昆明砖红壤总是高于徐闻砖红壤。在不同有机酸存在下 ,两种砖红壤悬液等电点的顺序与上述的 ζ电位顺序相同 ;对于相同处理来说 ,昆明砖红壤的等电点高于徐闻砖红壤者 0 .5~ 1 .0pH单位。 展开更多
关键词 低分子量有机酸 砖红壤 动电性质 影响因素
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滨海含水介质胶体释放的粒度和动电性质表征 被引量:2
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作者 吴锦兰 李海明 +1 位作者 王博 贾晓玉 《水资源保护》 CAS 2009年第3期18-21,共4页
为了研究滨海地区含水介质胶体在不同水动力条件下的释放规律,在野外调查的基础上,采用室内土柱实验研究不同水力梯度下胶体释放的动态特征,同时表征了释放胶体的粒径分布、ζ电位和电泳淌度。结果表明:随着水力梯度的增大,释放胶体浓... 为了研究滨海地区含水介质胶体在不同水动力条件下的释放规律,在野外调查的基础上,采用室内土柱实验研究不同水力梯度下胶体释放的动态特征,同时表征了释放胶体的粒径分布、ζ电位和电泳淌度。结果表明:随着水力梯度的增大,释放胶体浓度逐渐增大,到水力梯度为10时突增达到峰值,随后浓度逐渐降低,变化幅度小;胶体累积释放量随着孔隙体积数的增大呈线性增长,不同水力梯度下增长幅度不同;在低水力梯度下粒径小的胶体优先释放出来,胶体的ζ电位、电泳淌度大多数为正,而在高水力梯度下粒径大的颗粒也会释放出来,胶体的ζ电位、电泳淌度大多数为负。 展开更多
关键词 滨海地区 胶体释放 粒度 动电性质 水力梯度
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腐植酸类物质对成浆(土般)土界面动电性质的影响 被引量:1
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作者 张广平 杨国仪 +1 位作者 杨正宇 张德和 《石油学报》 EI CAS CSCD 北大核心 1992年第1期135-141,共7页
本文研究了腐植酸钠和磺化腐植酸钠对(土般)土胶体粒子动电性质的影响。用激光Zeta电位仪测出粒子的电泳迁移率,并运用Smoluchowski公式计算出Zeta电位。在(土般)土的成浆过程中,随着Na_2CO_3的加入,pH值增大,改变了粒度分布和表面电荷... 本文研究了腐植酸钠和磺化腐植酸钠对(土般)土胶体粒子动电性质的影响。用激光Zeta电位仪测出粒子的电泳迁移率,并运用Smoluchowski公式计算出Zeta电位。在(土般)土的成浆过程中,随着Na_2CO_3的加入,pH值增大,改变了粒度分布和表面电荷,从而使电泳迁移率和Zeta电位增加。在中性电解质NaCl和CaCl_2存在下,得出了Zeta电位和电解质浓度间的关系,随着腐植酸钠和磺化腐植酸钠的加入,体系的Zeta电位显著增大,泥浆性能(包括粘度、切力和滤失水量)得到了改善。 展开更多
关键词 泥浆添加剂 动电性质 腐植酸钠
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无机电解质对有机染料水分散体稳定性及动电性质影响研究
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作者 陈耘 张铸勇 朱正华 《化工学报》 EI CAS CSCD 北大核心 1989年第5期613-618,共6页
本文制备了不同浓度的阴离子表面活性剂或非离子表面活性剂—分散染料(C.I.分散蓝79)水分散体系,并以沉降度作为分散体的稳定参量,动电位为颗粒电结构参量,研究了无机电解质对这些分散体的稳定性和动电性质的影响。动电性质实验和沉降... 本文制备了不同浓度的阴离子表面活性剂或非离子表面活性剂—分散染料(C.I.分散蓝79)水分散体系,并以沉降度作为分散体的稳定参量,动电位为颗粒电结构参量,研究了无机电解质对这些分散体的稳定性和动电性质的影响。动电性质实验和沉降实验良好符合。结果表明,较低浓度的无机电解质能辅助扩散双电层的建立从而增加分散体稳定性;当其浓度超过某临界值时又会压缩双电层从而成为不稳定因素。尽管电解质浓度增大使表面活性剂在染料颗粒表面吸附量增大,但电解质对双电层的直接影响始终占主导地位。 展开更多
关键词 分散染料 无机解质 有机染料 水分散体 稳定性 动电性质
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赤铁矿动电性质和用二(2-乙基己基)磷酸浮选赤铁矿的研究 被引量:2
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作者 B·达斯 李长根 林森 《国外金属矿选矿》 2004年第7期25-27,44,共4页
研究了用二 (2 -乙基己基 )磷酸 (D2EHPA)作捕收剂时赤铁矿的可浮性。借助动电研究和可溶性测定法研究了赤铁矿与捕收剂之间的相互作用。在D2EHPA存在时赤铁矿的PZC偏移和铁溶解性的降低表明 ,D2EHPA可特效地吸附在赤铁矿表面上。D2EHP... 研究了用二 (2 -乙基己基 )磷酸 (D2EHPA)作捕收剂时赤铁矿的可浮性。借助动电研究和可溶性测定法研究了赤铁矿与捕收剂之间的相互作用。在D2EHPA存在时赤铁矿的PZC偏移和铁溶解性的降低表明 ,D2EHPA可特效地吸附在赤铁矿表面上。D2EHPA捕收剂的吸附是赤铁矿疏水和浮选的必要条件。 展开更多
关键词 赤铁矿 捕收剂 浮选 分选 动电性质
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改性腐植酸钾对钻井液动电性质影响的研究
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作者 张晓红 高玉军 +1 位作者 王春石 甄捷 《化学工程师》 CAS 2002年第3期13-14,共2页
腐植酸钾与某些单体共聚后 ,生成了改性腐植酸钾 ,改变了其分子的结构和平均分子量的分布 ,从测定的实验数据可以得到 ,改性腐植酸钾的动电性质发生了改变 。
关键词 钻井液 改性腐植酸钾 接枝 共聚 助剂 动电性质 KHm
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减水剂对水溶液中水泥颗粒动电电位的影响 被引量:3
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作者 王复生 秦晓娟 孙瑞莲 《硅酸盐通报》 CAS CSCD 2004年第3期112-114,117,共4页
在固-液悬浮体系中固体颗粒的动电性质及动电电位(ζ电位)的测量研究中,显微电泳法是一种较好的测定方法,本文介绍了水泥颗粒在减水剂溶液中的动电电位测定研究结果,硅酸盐水泥在水溶液中的ζ电位为一8mv--10mv,随着萘系高效减水剂浓度... 在固-液悬浮体系中固体颗粒的动电性质及动电电位(ζ电位)的测量研究中,显微电泳法是一种较好的测定方法,本文介绍了水泥颗粒在减水剂溶液中的动电电位测定研究结果,硅酸盐水泥在水溶液中的ζ电位为一8mv--10mv,随着萘系高效减水剂浓度的加大,水泥颗粒的ζ电位升高到-40mv--50mv;在木钙减水剂溶液中,只达到-15mv。 展开更多
关键词 减水剂 水溶液 水泥颗粒 动电性质 显微泳法
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多普勒电泳光散射Zeta电位分析新技术 被引量:20
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作者 翁优灵 沙爱民 《中国测试技术》 2005年第4期20-23,共4页
概括介绍了胶体Zeta电位测试的基本原理与测试仪器的发展,重点介绍了基于多普勒电泳光散射原理的新型Zeta电位分析仪。以Zetasizer Nano电位分析仪为例,阐述了其测试原理,分析了电渗运动、交叉污染、展宽、信噪比等影响其测试精度的主... 概括介绍了胶体Zeta电位测试的基本原理与测试仪器的发展,重点介绍了基于多普勒电泳光散射原理的新型Zeta电位分析仪。以Zetasizer Nano电位分析仪为例,阐述了其测试原理,分析了电渗运动、交叉污染、展宽、信噪比等影响其测试精度的主要因素,并详细阐述了该电位仪所采用的专利测试新技术———M3-PLAS技术和折叠式毛细管样品池技术,最后展望了Zeta电位分析仪的应用前景。 展开更多
关键词 胶体 动电性质 Zetasizer Nano位分析仪 测试原理 测试新技术
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A variational energy approach for electromechanical analysis of thick piezoelectric beam 被引量:1
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作者 LAU C.W.H. LIM C.W. LEUNG A.Y.T 《Journal of Zhejiang University-Science A(Applied Physics & Engineering)》 SCIE EI CAS CSCD 2005年第9期962-966,共5页
A new two dimensional coupled electromechanical model for a thick, laminated beam with piezoelectric and isotropic lamina subjected to static external electric loading is developed. The model combined the first order ... A new two dimensional coupled electromechanical model for a thick, laminated beam with piezoelectric and isotropic lamina subjected to static external electric loading is developed. The model combined the first order shear deformation theory for the relatively thick elastic core and linear piezoelectric theory for the piezoelectric lamina. The actuation response is induced through the application of external electric voltage. Rayleigh-Ritz method is adopted to model the displacement and potential fields of the beam and governing equations were finally derived from the variational energy principle. The model allows the piezoelectric lamina to be formulated via a two-dimensional model because of the strong electro-mechanical coupling and the presence of a two-dimensional electric field. Numerical examples of piezoelectric laminated beam are presented. It is shown in this paper that a one-dimensional model for the piezoelectric beam-like layer is inadequate. 展开更多
关键词 Energy ELECTROMECHANICAL Linear piezoelectricity Ritz method Thick beam
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Kinetic, electronic properties and conductivity studies of ((12Z)N-(5Z)-1-bromo-5-(phenylimino)-1H-pyrrol-2(5H)-ylidene benzenmine {ArN(CNBrCCHCH)NAr} (Ar = C6H5) 被引量:1
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作者 Salem Et. Ashoor Noori Y. Salman 《Journal of Chemistry and Chemical Engineering》 2009年第10期51-56,共6页
Kinetic and conductivity of new Schiff bases compounds such ((12Z)N-(5Z)-1-bromo-5-(phenylimino)-1H- pyrrol-2(5 H)-ylidene)benzenamine {ArN(CNBrCCHCH)NAr} (Ar = C6H5) incorporating the chelating diamino ... Kinetic and conductivity of new Schiff bases compounds such ((12Z)N-(5Z)-1-bromo-5-(phenylimino)-1H- pyrrol-2(5 H)-ylidene)benzenamine {ArN(CNBrCCHCH)NAr} (Ar = C6H5) incorporating the chelating diamino has been studied in this paper and was found a second order of this reaction. Electronic Properties using hyperchem program study has been improved for this compound such angel and bond distance, and then this compound was defining as electric conductivity and did prove to be useful for conduclively compound. 展开更多
关键词 Schiff bases compounds ((12Z)N-(5Z)-1-bromo-5-(phenylimino)- 1H-pyrrol-2(5H)-ylide ne)benzenamine chelating diamino: electronic properties
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Identifying Diffusion Limiting Current to Unravel the Intrinsic Kinetics of Electrode Reactions Affected by Mass Transfer at Rotating Disk Electrode
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作者 Mian-le Xu Wei Chen +3 位作者 Ling-wen Liao Zhen Wei Jun Cai Yan-xia Chen 《Chinese Journal of Chemical Physics》 SCIE EI CAS CSCD 2022年第5期797-804,I0012,共9页
Rotating disk electrode systems are widely used to study the kinetics of electrocatalytic reactions that may suffer from insufficient mass transfer of the reactants.Kinetic current density at certain overpotential cal... Rotating disk electrode systems are widely used to study the kinetics of electrocatalytic reactions that may suffer from insufficient mass transfer of the reactants.Kinetic current density at certain overpotential calculated by the Koutecky-Levich equation is commonly used as the metrics to evaluate the activity of electrocatalysts.However,it is frequently found that the diffusion limiting current density is not correctly identified in the literatures.Instead of kinetic current density,the measured current density normalized by diffusion limiting current density(j/jL)has also been frequently under circumstance where its validity is not justified.By taking oxygen reduction reaction/hydrogen oxidation reaction/hydrogen evolution reaction as examples,we demonstrate that identifying the actual diffusion limiting current density for the same reaction under otherwise identical conditions from the experimental data is essential to accurately deduce kinetic current density.Our analysis reveals that j/jLis a rough activity metric which can only be used to qualitatively compare the activity trend under conditions that the mass transfer conditions and the roughness factor of the electrode are exactly the same.In addition,if one wants to use j/jLto compare the intrinsic activity,the concentration overpotential should be eliminated. 展开更多
关键词 Limiting current Kinetic current Mass transfer Activity metrics
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A Novel Vertical Handoff Algorithm with Dynamic Weights in Wireless Heterogeneous Networks 被引量:2
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作者 Liu Xia Zhao Fangming Jiang Lingge 《China Communications》 SCIE CSCD 2010年第5期70-76,共7页
In order to enhance the quality of vertical handoff in an overlay wireless network, multiple attributes are taken into account when optimizing the vertical handoff decision including user-based and network-based QoS f... In order to enhance the quality of vertical handoff in an overlay wireless network, multiple attributes are taken into account when optimizing the vertical handoff decision including user-based and network-based QoS factors. In this paper, we develop a novel vertical handoff algorithm in an integrated 3G cellular and Wireless LAN networks. The proposed algorithm can adjust the weight of each QoS attribute dynamically as the networks change, trace the network condition and choose the optimal access point at transient regions. Simulation results show that this algorithm is able to provide accurate handoff decision, resulting in small unnecessary handoff numbers, good performance of throughput and handoff delay in heterogeneous environments. 展开更多
关键词 vertical handoff multiple attrbute dynamic weight heterogeneous networks
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Electrokinetic and Flotation Investigations of Surface Properties Modification of Magnesite and Serpentinite Using Biosurfactants and Surfactants
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作者 Agnieszka Didyk-Mucha Izabela Polowczyk +1 位作者 Zygmunt Sadowski Jan Kudelko 《Journal of Physical Science and Application》 2015年第2期87-95,共9页
This paper presents some results of zeta potential measurements performed into biosurfactant adsorption onto magnesite and serpentinite surface. Zeta potential and isoelectric point measurement of magnesite and serpen... This paper presents some results of zeta potential measurements performed into biosurfactant adsorption onto magnesite and serpentinite surface. Zeta potential and isoelectric point measurement of magnesite and serpentinite particles before and after interaction with biosurfactant broth solution and activator (nickel(II) ion solution) were carried out. The zeta potential results show that presence of biosurfactants changes both magnesite and serpentinite surface potential by physical adsorption which increases the hydrophobicity of mineral particles. Measurements of particles zeta potential in the presence of biosurfactant broth are relevant to the minerals flotation. Hallimod flotation response of magnesite and serpentinite as a function of collector concentration was investigated. Bioflotation test results show that at the presence of broth, the flotation separation of magnesite from serpentinite is possible. 展开更多
关键词 Zeta potential adsorption BIOFLOTATION BIOSURFACTANT activation SERPENTINITE magnesite.
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Lattice Dynamics and Electronic Properties of Heusler Alloys Li_(2)AlX(X=Ga,In):A Comparison Study
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作者 Emel Kilit Dogan Sinem Erden Gulebaglan 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2021年第2期173-178,I0001,共7页
The lattice parameters,bulk modulus,rst derivative of the bulk modulus,electronic band structures,phonon dispersion curves and phonon density of states calculations for Li_(2)AlGa and Li_(2)AlIn Heusler alloys are per... The lattice parameters,bulk modulus,rst derivative of the bulk modulus,electronic band structures,phonon dispersion curves and phonon density of states calculations for Li_(2)AlGa and Li_(2)AlIn Heusler alloys are performed and compared in this study using density functional theory within the generalized gradient approximation.Computed lattice parameters display a good agreement with the literature.Obtained electronic band structures of both Heusler alloys show that they are in semi-metallic structure.Phonon dispersion curves and the phonon density of states graphs are also obtained in order to study the lattice dynamics of these Heusler alloys.It is noticed that Li_(2)AlGa and Li_(2)AlIn Heusler alloys are dynamically stable in the ground state. 展开更多
关键词 Li_(2)AlGa Li_(2)AlIn Heusler alloys Electronic properties Dynamic properties
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Effect of Particle's Size on the Structural and Dynamical Properties in 2D Dusty Plasma 被引量:1
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作者 KONG Wei WANG Xin +2 位作者 LIU Song-Fen HU Bei-Lai WANG Long 《Communications in Theoretical Physics》 SCIE CAS CSCD 2007年第3期569-572,共4页
In a two-dimensional (219) dusty plasma system, the size of particles is considered under two different interparticle potentials (Yukawa potential and Dressed potential). The structural and dynamical characters a... In a two-dimensional (219) dusty plasma system, the size of particles is considered under two different interparticle potentials (Yukawa potential and Dressed potential). The structural and dynamical characters are investigated by molecular dynamics simulation respectively. The results show that the 2D systems via Yukawa and Dressed potentials have a different critical coupling constant F corresponding to the systems beginning to coagulate and exhibit different crystal configurations. Also we find that the size of particles has little influence on the 2D system's structure characters. 展开更多
关键词 2D dusty plasma Yukawa potential dressed potential
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Real-time auto-focusing technique using centroid method for space camera
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作者 匡海鹏 李朝辉 +3 位作者 刘明 刘刚 修吉宏 翟林培 《Journal of Harbin Institute of Technology(New Series)》 EI CAS 2007年第4期577-579,共3页
A real-time auto-focusing system with auto-collimation method is introduced, which is used in auto-detecting the focus of the space camera with long focus. Auto-focusing is the key technique to ensure high quality in ... A real-time auto-focusing system with auto-collimation method is introduced, which is used in auto-detecting the focus of the space camera with long focus. Auto-focusing is the key technique to ensure high quality in space imaging. It can measure and compensate the defocus caused by the change of temperature and air pressure etc. in space. To solve the problem of auto-focusing with auto-collimation method of the camera whose axis is perpendicular to the ground, it is designed that two small caliber pentagonal prisms are placed in the area of aperture suitable to the camera’s relative aperture based on the theory of auto-focusing with auto-collimation, which can replace the big caliber plane reflector used in other cameras. Using the characteristic of pentagonal prism refracting light vertically, the target slit is imaged in CCD through the two-separated lens. It transforms the detecting of the axial defocusing quantity to the landscape orientation measurement of the faculae’s position in the direction of CCD pixels. The defocusing quantity is obtained by measuring the opposite position of the two faculae on the CCD. The Centroid method is adopted to measure the position of the auto-collimation faculae. The arithmetic error is analyzed especially, and the causation is given. Experiments show that this real-time auto-focusing system using centroid method is reliable and the focusing precision can reach ±0.01 mm. 展开更多
关键词 AUTO-FOCUSING linear array CCD centroid method
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Enhanced photoresponsivity and hole mobility of MoTe_2 phototransistors by using an Al_2O_3 high-κ gate dielectric 被引量:5
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作者 Wenjie Chen Renrong Liang +2 位作者 Jing Wang Shuqin Zhang Jun Xu 《Science Bulletin》 SCIE EI CSCD 2018年第15期997-1005,共9页
Molybdenum ditelluride (MoTe2) has been demonstrated great potential in electronic and optoelectronic applications. However, the reported effective hole mobility remains far below its theoretical value. Herein, taki... Molybdenum ditelluride (MoTe2) has been demonstrated great potential in electronic and optoelectronic applications. However, the reported effective hole mobility remains far below its theoretical value. Herein, taking advantage of high-κ screening effect, we have fabricated back-gated MoTe2 transistors on an Al2O3 high-κ dielectric and systematically investigated the electronic and optoelectronic proper- ties. A high current on/off ratio exceeding 106 is achieved in the Al2O3-based MoTe2 transistors, and the hole mobility is demonstrated to be 150 cm2 V^-1 s^-1, compared to 0.2-20 cm^2 V^-1 s^-1 ever obtained from back-gated MoTe2 transistors in the literatures. Moreover, a considerable hole concentration of 1.2 × 10^13 cm 2 is attained in our Al2O3-based MoTe2 transistors owing to the strong gate control capa- bility, leading to a high on-state hole current of 6.1 μA μm^-1. After optimization, our Al2O3-based MoTe2 phototransistor exhibits outstanding photodetective performance, with a high responsivity of 543 AW^-1 and a high photogain of 1,662 at 405 nm light illumination, which are boosted around 419 times compared to the referential SiO2-based control devices. The mechanisms of photoconductivity in the Al2O3-based MoTe2 phototransistors have been analyzed in detail, and the photogating effect is considered to play an important role. This work may provide useful insight to improve carrier mobility in two-dimensional layered semiconductors and open opportunities to facilitate the development of high-performance photodetectors in the future. 展开更多
关键词 MoTe2 High-K dielectric PHOTOTRANSISTORS Hole mobility PHOTODETECTORS
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Glyconanomaterials: Emerging applications in biomedical research 被引量:2
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作者 Xuan Chen Olof Ramstrom Mingdi Yan 《Nano Research》 SCIE EI CAS CSCD 2014年第10期1381-1403,共23页
Carbohydrates constitute the most abundant organic matter in nature, serving as structural components and energy sources, and mediating a wide range of cellular activities. The emergence of nanomaterials with distinct... Carbohydrates constitute the most abundant organic matter in nature, serving as structural components and energy sources, and mediating a wide range of cellular activities. The emergence of nanomaterials with distinct optical, magnetic, and electronic properties has witnessed a rapid adoption of these materials for biomedical research and applications. Nanomaterials of various shapes and sizes having large specific surface areas can be used as multivalent scaffolds to present carbohydrate ligands. The resulting glyconanomaterials effectively amplify the glycan-mediated interactions, making it possible to use these materials for sensing, imaging, diagnosis, and therapy. In this review, we summarize the synthetic strategies for the preparation of various glyconanomaterials. Examples are given where these glyconanomaterials have been used in sensing and differentiation of proteins and cells, as well as in imaging glycan-medicated cellular responses. 展开更多
关键词 glyconanomaterials carbohydrates IMAGING THERAPY
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A First-Principles Study on the Vibrational and Electronic Properties of Zr-C MXenes
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作者 王昌英 郭永亮 +5 位作者 赵媛媛 曾广礼 张伟 任翠兰 韩晗 怀平 《Communications in Theoretical Physics》 SCIE CAS CSCD 2018年第3期336-342,共7页
Within the framework of density functional theory calculations,the structural,vibrational,and electronic properties of Zr_(n )C_(n-1)(n=2,3,and 4)and their functionalized MXenes have been investigated.We find that the... Within the framework of density functional theory calculations,the structural,vibrational,and electronic properties of Zr_(n )C_(n-1)(n=2,3,and 4)and their functionalized MXenes have been investigated.We find that the most stable configurations for Zr-C MXene are the ones that the terminal groups F,O,and OH locate on the common hollow site of the superficial Zr layer and its adjacent C layer.F and OH-terminated Zr_3C_(2 )and Zr_4C_(3 )have small imaginary acoustic phonon branches aroundΓpoint while the others have no negative phonon modes.The pristine MXenes(Zr_2C,Zr_3C_(2 )and Zr_4C_3)are all metallic with large DOS contributed by the Zr atom at the Fermi energy.When functionalized by F,O and OH,new hybridization states appear and the DOS at the Fermi level are reduced.Moreover,we find that their metallic characteristic increases with an increase in n.For(Zr_(n )C_(n-1))O_2,Zr_2CO_(2 )is a semiconductor,Zr_3C_2O_(2 )is a semimetal,and Zr_4C_3O_(2 )becomes a metal. 展开更多
关键词 first-principles study Zr-C MXenes phonon spectra density of states
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