单壁碳纳米管力学性质的分子动力学模拟

用分子动力学方法研究了在"拉伸"和"悬臂梁"两种模型下单壁碳纳米管的力学性质。通过对扶手椅形式的单壁碳纳米管进行分子动力学计算,得出半径在0.35nm~0.69nm之间的碳纳米管的杨氏模量在1.32623Tpa~1.03947TPa范围内波动。从模拟结果可以看出,在"拉伸"和"悬臂梁"两种模型下得到的单壁碳纳米管的杨氏模量不但在数值上有所差异,而且随其半径的变化趋势相反。     

基于能量法的单层固支碳纳米管频率预测

以非局部弹性理论为基础,同时考虑碳纳米管小尺度效应,采用欧拉-伯努利梁模型建立有外加预应力情况下单层碳纳米管的动力学控制方程,并给出其振动频率精确解,进而基于能量法给出单层碳纳米管振动频率近似解,最后通过具体算例将其精确解与近似解进行比较。结果表明,外加预应力的大小、碳纳米管模态数以及小尺度参数均影响单层碳纳米管振动频率预测值的准确性。     

Molecular dynamics simulation of the test of single-walled carbon nanotubes under tensile loading

Molecular dynamics (MD) simulations were performed to do the test of sin-gle-walled carbon nanotubes (SWCNT) under tensile loading with the use of Bren-ner potential to describe the interactions of atoms in SWCNTs. The Young’s modulus and tensile strength for SWCNTs were calculated and the values found are 4.2 TPa and 1.40―1.77 TPa, respectively. During the simulation, it was found that if the SWCNTs are unloaded prior to the maximum stress, the stress-strain curve for unloading process overlaps with the loading one, showing that the SWCNT’s de-formation up to its fracture point is completely elastic. The MD simulation also demonstrates the fracture process for several types of SWCNT and the breaking mechanisms for SWCNTs were analyzed based on the energy and structure be-havior.     

碳纳米管的力学特性及其在改善水泥基材料性能中的应用

通过理论分析和数值模拟研究了碳纳米管的力学性能参数和其在轴向压缩以及弯曲荷载作用下的屈曲行为,并进行了用碳纳米管提高水泥基复合材料强度和韧性等力学性能的实验.结果表明:当好的分散效果被获得后,水泥基复合材料的强度和韧性可以得到明显的改善,而碳纳米管容易发生屈曲的特性是影响其作为理想增强材料的一个内在原因.     

Effect of radial heat conduction on effective thermal conductivity of carbon nanotube bundles

The effect of the radial heat conduction on the effective thermal conductivity of carbon nanotube (CNT) bundles is studied by the nonequilibrium molecular dynamics (NEMD) method. The hexagonal CNT bundle consists of seven (10, 10) single-walled carbon nanotubes (SWCNTs). The radial heat conduction is induced by creating the vacancy defects in some segments of the constituent CNTs. Combined with the temperature differences and the inter-tube thermal resistances at the different segments, the radial heat flow in the CNT bundle is calculated. The maximum percentage of the radial heat flow is less than 7% with the presence of four defective CNTs, while the resultant decrement of the effective thermal conductivity of the bundle is about 18%. The present results indicate that the radial heat flow can significantly diminish the axial heat conduction in the CNT bundles, which probably explains the smaller effective thermal conductivity in the CNT assemblies compared to that of the individual CNTs.     

纳米管/聚氯乙烯共混膜制备及其表征

为了探讨共混碳纳米管改善超滤膜抗污染性能的可行性,首次采用浸没沉淀相转化法(L-S法)制备了单壁碳纳米管(SWCNTs)及聚氯乙烯(PVC)共混膜并对其基本性质进行了表征.发现SWCNTs在聚氯乙烯铸膜液中表现出良好的分散性能,SWCNTs/PVC共混膜表面分布均匀微孔,断面形成不对称膜孔道.经SWCNTs共混后,PVC膜表面亲水性得到改善,当SWCNTs含量分别为0.1%,0.5%,1%,1.5%时,SWCNTs/PVC表面接触角分别降低了2.2%、6.5%,7.6%、8.2%,SWCNTs/PVC共混膜纯水通量较PVC膜明显提高.     

碳纳米管填料对相变储能式热沉性能的影响

为了评估纳米复合相变材料在相变储能式热管理技术中的应用潜力,采用实验方法研究碳纳米管填料对相变储能式电子器件热沉瞬态性能的影响.选用十六醇为基底相变材料,以多壁碳纳米管为填料制备了不同质量分数（0.3%、1%和3%）的纳米复合相变材料,对复合相变材料的关键热物性进行表征.在短时较高热流密度（高达7.0 W/cm2）加热条件下,比较热沉（分为有翅片和无翅片2种结构）的瞬态性能随纳米复合相变材料中碳纳米管质量分数的变化规律.实验结果表明,在添加了碳纳米管填料之后热沉的性能较采用纯十六醇的工况有所削弱.虽然加入碳纳米管后纳米复合相变材料的导热系数有所提升,但黏度的急剧增加极大地削弱了熔化过程中的自然对流效应,从而抵消了导热强化所带来的性能提升.     

碳纳米管/羧甲基纤维素钠杂化材料修饰电极的制备及其电化学性能研究

伴随着纯电动汽车、利用清洁能源的高效储蓄和便携式电子产品的飞速发展,寻找具有高功率密度、低成本、高可靠性、环保且寿命长的新型电化学储能材料与器件迫在眉睫。纤维素是一种自然形成的有机聚合物,其自身良好的生物相容性和可降解性使其在新能源材料应用上备受关注。近年来,天然纤维素微纳化与新型纤维素衍生材料制备的工程化,极大扩大了纤维素基材料在新能源领域的应用范围。通过杂化、物理共混、化学改性、掺杂与互穿等方式,构建与制备纤维素基高性能绿色环保储能材料具有理论研究价值和应用潜力。本工作将羧甲基纤维素钠作为碳纳米管的分散剂构建杂化体系,使碳纳米管的电化学性能得以充分发挥,通过溶剂配比、PH值等影响因素的探索,得到制备电化学性能优异的杂化体系的最佳实验条件,该杂化体系修饰后的电极材料具备构建超级电容器的巨大潜力。     

High-cycle fatigue life extension of glass fiber/polymer composites with carbon nanotubes

The present work shows that the addition of small volume fractions of multi-walled carbon nanotubes (CNTs) to the matrix results in a significant increase in the high-cycle fatigue life. It is proposed that carbon nanotubes tend to inhibit the formation of large cracks by nucleating nano-scale damage zones. In addition, the contribution to energy absorption from the fracture of nanotubes bridging across nano-scale cracks and from nanotube pull-out from the matrix are mechanisms that can improve the fatigue life. An energy-based model was proposed to estimate the additional strain energy absorbed in fatigue. The distributed nanotubes in the matrix appear to both distribute damage as well as inhibit damage propagation resulting in an overall improvement in the fatigue strength of glass fiber composites. Funded in Part by a Grant from Entropy Research Laboratories, San Francisco, California, USA     

纳米填料对储能式散热器性能影响的数值研究

针对储能式电子器件散热器性能受相变材料较低导热能力限制的问题,采用添加高导热纳米填料的方法提高相变材料的表观导热系数,并对储能式散热器的性能提升潜力进行分析. 在短时大功率加热(热流密度为10 W/cm2)的条件下,对以二十烷为相变材料的储能式散热器在添加碳纳米管填料之后的工作过程(熔化和凝固传热)进行了三维数值模拟. 结果显示,由于相变材料表观导热系数的提高,散热器的性能随碳纳米管添加量的增加而提升,其提升程度与添加量呈近似线性相关| 当加入体积分数为10%的碳纳米管时,散热表面的最大温升相对于无碳纳米管的情形降低了8 ℃,散热器的等效总热阻则降低了14%,说明该方法是提高储能式散热器性能的有效途径．     

Dynamic rupture and crushing of an extruded tube using artificial neural network(ANN) approximation method

A numerical study of the crushing of thin-walled circular aluminum tubes has been carried out to investigate the crashworthiness behaviors under axial impact loading. These kinds of tubes are usually used in automobile and train structures to absorb the impact energy. Previous researches show that thin-walled circular tube has the highest energy absorption under axial impact amongst different structures. In this work, the crushing between two rigid flat plates and the tube rupture by 4 and 6 blades cutting tools is modeled with the help of ductile failure criterion using the numerical method. The tube material is aluminum EN AW-7108 T6 and its length and diameter are 300 mm and 50 mm, respectively. Using the artificial neural network(ANN), the most important surfaces of energy absorption parameters, including the maximum displacement of the striker, the maximum axial force, the specific energy absorption and the crushing force efficiency in terms of impact velocity and tube thickness are obtained and compared to each other. The analyses show that the tube rupture by the 6 blades cutting tool has more energy absorption in comparison with others. Furthermore, the results demonstrate that tube cutting with the help of multi-blades cutting tools is more stable, controllable and predictable than tube folding.     

贮氢材料研究进展

氢是一种清洁的绿色能源，其应用研究受到了广泛的关注。氢能的利用可以保护环境、减少污染、充分发挥能源利用率。本文概述了贮氢材料的种类及其最新的研究进展，介绍了贮氢材料的性能特点，并对贮氢合金、轻质金属-铝氢化物、玻璃微球、碳纳米管、高比表面活性炭、有机液体氢化物等贮氢材料做了进一步的综述。     

碳纳米管中氢等离子体的介电特性及微波吸收机理研究

运用双流体理论和唯象模型,导出了碳纳米管中氢等离子体的复介电常数和微波吸收系数,构建了铁催化高压歧化生成的碳纳米管中氢等离子体的微波吸收模型,从理论上证明了铁催化高压歧化生成的碳纳米管氢等离子体中的带电粒子对微波产生的碰撞吸收是其主要微波吸收机理,揭示了铁催化高压歧化生成的碳纳米管对2.45 GHz的微波产生强烈吸收的物理机制.     

Performance of a combined capacitor based on ultrafine nickel oxide／carbon nanotubes composite electrodes

A new sol-gel process for the preparation of ultrafine nickel hydroxide electrode materials was developed. The composite electrodes consisting of carbon nanotubes and Ni(OH)2 were developed by mixing the hydroxide and carbon nanotubes together in different mass ratios. In order to enhance energy density, a combined type pseudocapacitor/electric double layer capacitor was considered and its electrochemical properties were characterized by cyclic voltammetry and dc charge/discharge test. The combined capacitor shows excellent capacitor behavior with an operating voltage up to 1.6 V in KOH aqueous electrolyte. Stable charge/discharge behaviors were observed with much higher specific capacitance values of 24 F/g compared with that of EDLC (12 F/g) by introducing 60% Ni(OH)2 in the anode material. By using the modified anode of a Ni(OH)E/Carbon nanotubes composite electrode, the specific capacitance of the cell was less sensitive to discharge current density compared with that of the capacitor employing pure nickel hydroxide as anode. The combined capacitor in this study exhibits high energy density and stable power characteristics.     

不同结构碳纳米管吸附胆红素的研究

研究了3种不同型号的碳纳米管（MW、LMW和SW）的胆红素吸附性能。X射线衍射（XRD）谱图显示,3种碳纳米管的管径大小排序为LMW>MW>SW。扫描电子显微镜（SEM）和比表面积测试（BET）结果表明,MW型分散性最好,且具有较大的比表面积、最大的孔径和孔容。胆红素吸附实验结果表明,当温度为37 ℃、吸附时间为40 min时,碳纳米管吸附胆红素的性能最佳。当胆红素质量浓度大于0.5 g/L时,MW型碳纳米管吸附容量最大,最大胆红素吸附量达到208 mg/g。增大NaCl浓度、牛血清白蛋白质量浓度和提高pH均不利于胆红素在溶液中的吸附。与传统吸附剂相比,3种碳纳米管对胆红素均表现出吸附时间短、吸附容量大的优良性能,为后期制备碳纳米管共混微滤膜及其吸附胆红素提供了实验基础。     

石墨烯与碳纳米管氢吸附性能的分子模拟

在293.15 K、101.30 kPa的条件下,测定了氢气在石墨烯、单壁碳纳米管和多壁碳纳米管中的储氢密度,对比了同等条件下采用不同力场计算得到的数据,筛选了3种碳材料的最佳计算力场。在此基础上,进一步计算了3种碳材料在0~1 000.00 kPa、77.00~573.15 K条件下的储氢密度。结果表明,Dreiding力场是计算石墨烯吸附储氢密度的最佳力场,Universal力场是计算碳纳米管吸附储氢密度的最佳力场;在给定条件下,3种材料吸附储氢能力强弱排序为石墨烯>单壁碳纳米管>多壁碳纳米管,储氢能力与材料的比表面积及其与氢气的弱结合力紧密相关。该研究结果可为分子模拟碳材料吸附储氢和储氢材料设计提供数据和理论支撑。     

双层分级吸能结构优化设计

为提高汽车的安全性,确保在增加结构吸能量的同时又不增大碰撞峰值力,引入分级吸能的设计思想,提出一种新型的吸能结构,采用显示有限元软件对该分级吸能结构进行动态轴向压缩模拟。同时,以结构的壁厚及宽度为设计变量,采用响应面法,并结合正交试验设计进行优化,优化过程中建立了结构的比吸能和初始碰撞峰值力的多目标优化标函数,采用权重法求得该分级吸能结构的壁厚和宽度的最优解。       

纳米碳管混成材料的合成与性质

纳米碳管自从1991年被饭岛澄男博士正式发现后,因为其特殊的结构与新奇的特性,已成为新世纪的梦幻材料,并对于人类的文明与生活添加了许多想象力与可能性。近几年,以纳米碳管为基础的纳米混成材料逐渐开始吸引研究人员的兴趣,其目标是利用纳米碳管的特性以开发出不同用途、特性更佳的新应用材料。针对纳米碳管混成材料的主要合成方法以及其新特性,介绍了其在各方面的应用。     

甲烷催化裂解制备碳纳米管过程中二氧化碳的影响

生物质发酵沼气含有高浓度CH₄,具有制备碳纳米管的潜力,但其中所含的大量CO₂对碳纳米管制备存在潜在影响. 研究了CH₄催化裂解制备碳纳米管过程中CO₂的影响,使用商用Ni基催化剂和水平管式炉装置开展碳纳米管制备试验,采用TPR、TPO、SEM、TEM等手段对催化剂和碳纳米管进行表征. 650 ℃时催化裂解效率最高,碳产物最大质量为催化剂质量的4倍,其中主要产物为多壁碳纳米管. CO₂对最佳催化裂解温度、催化裂解效率及多壁碳纳米管产量无显著影响,但CO₂的存在增加了碳纳米管内外径、长度和平滑度. 这可能是由于CH₄催化裂解产生无定形积碳,阻碍碳纳米管生长; 而CO₂与积碳反应清除积碳,促进了碳纳米管生长. 从CO₂的影响来看,沼气制备碳纳米管具有可行性.     

Development of supercapacitors based on carbon nanotubes

Block-type electrodes made of carbon nanotubes were fabricated by different processes. The volumetric specific capacitance based on such electrodes reached 107 F/cm3, which proves carbon nanotubes to be ideal candidate materials for supercapacitors. The composite electrodes consisting of carbon nanotubes and RuO2 ·xH2O were developed by the deposition of RuO2 on the surface of carbon nanotubes. Supercapacitors based on the composite electrodes show much higher specific capacitance than those based on pure carbon nanotube ones. A specific capacitance of 600 F/g can be achieved when the weight percent of RuO2· xH2O in the composite electrodes reaches 75% . In addition , supercapacitors based on the composite electrodes show both high energy density and high power density characteristics.