Multi-Scale Experiments and Interfacial Mechanical Modeling of Carbon Nanotube Fiber

The multi-scale deformation and interfacial mechanical behavior of carbon nanotube fibers with multi-level structures are investigated by experimental and theoretical methods. Multi-scale experiments including uniaxial tensile testing, in situ Raman spectroscopy, and scanning electron microscopy are conducted to measure the mechanical response of multi-level structures within the fiber under tension. A two-level interfacial mechanical model is then presented to analyze the interfacial bonding strength of mesoscopic bundles and microscopic nanotubes. The evolution characteristics of multi-scale deformation of the fiber are described based on experimental characterization and interfacial strength analysis. The strengthening mechanism of the fiber is further studied. Comprehensive analysis shows that the property of multi-level interfaces is a critical factor for the fiber strength and toughness. Finally, the method of improving the mechanical properties of fiber-based materials is discussed. The result can be used to guide multi-level interface engineering of carbon nanotube fibers and fiber-based composites to produce high performance materials.     

单壁碳纳米管屈曲的原子/连续介质混合模型

用数学和力学研究所，上海 200072)//力学学报.--2004,36(6).--744～748 提供了一种运用原子/连续介质混合(hybrid atomic/continuum,HAC)方法解决纳米力学问题的思路. 通过在连续介质力学模型中引入利用分子力学方法获得物性参数，建立了预测单壁碳纳米管临界屈曲参数的HAC模型. 结果表明, HAC模型具有与连续介质力学模型可比拟的简洁性, 同时可表征纳米管微观结构特征对屈曲参数的影响. 计算结果表明，Zigzag纳米管的抗屈曲性能优于Armchair纳米管. 基于Tersoff-Brenner作用势的分子动力学结果证实了这一结论.     

碳纳米管应变传感器的性能分析:传感介质与制备工艺

利用碳纳米管拉曼特征峰位对其变形的灵敏特性,基于拉曼光谱的碳纳米管应变传感方法,已经实现了针对非拉曼活性固体材料表面微尺度范围内的平面应变分量非接触传感测量。本文侧重该方法在微尺度实验力学研究中的推广应用,从传感介质和制备工艺的选择出发,采用改进后的三种不同工艺,制备了碳纳米管/环氧树脂复合薄膜作为传感介质;综合零载标定实验和步进单轴拉伸标定实验的实测结果,对比分析了不同工艺获得传感介质的应变传感灵敏度、量程、稳定性和时间分辨率四个关键性能指标;最后对传感性能的影响因素进行了探讨。     

碳纳米管纤维及其传感器力电性能实验研究

基于UTM T150微纳米力学测试系统搭建了纤维力电耦合测试平台,并对碳纳米管纤维进行了多组力电耦合作用下的拉伸性能实验研究。通过观察分析碳纳米管纤维的电阻-应变曲线,发现其电阻变化与应变大小密切相关,随着应变的不断变大,碳纳米管纤维的电阻也在逐渐增加。基于此,设计制作了碳纳米管纤维柔性应变传感器,并将其贴在标准试件上分别进行了弯曲变形测试、单次/循环加载性能测试以及标定实验。结果表明:当对试件进行加载时,碳纳米管纤维柔性应变传感器的电阻会随着载荷的增大而增大;当载荷逐渐消失时,其电阻会逐渐减小直至回归初始电阻值附近。这表明碳纳米管纤维具备优异的电学与力学特性,并且利用它所制作的柔性应变传感器也有着较好的灵敏度与稳定性。     

An elastic model for bioinspired design of carbon nanotube bundles

Collagen fibers provide a good example of making strong micro-or mesoscale fibers from nanoscale tropocollagen molecules through a staggered and crosslinked organization in a bottom-up manner.Mimicking the architectural features of collagen fibers has been shown to be a promising approach to develop carbon nanotube(CNT)fibers of high performance.In the present work,an elastic model is developed to describe the load transfer and failure propagation within the bioinspired CNT bundles,and to establish the relations of the mechanical properties of the bundles with a number of geometrical and physical parameters such as the CNT aspect ratio and longitudinal gap,interface cross-link density,and the functionalizationinduced degradation in CNTs,etc.With the model,the stress distributions along the CNT-CNT interface as well as in every individual CNT are well captured,and the failure propagation along the interface and its effects on the mechanical properties of the CNT bundles are predicted.The work may provide useful guidelines for the design of novel CNT fibers in practice.     

A statistical mechanics model of carbon nanotube macro-films

Carbon nanotube macro-films are two-dimensional films with micrometer thickness and centimeter by centimeter in-plane dimension. These carbon nanotube macroscopic assemblies have attracted significant attention from the material and mechanics communities recently because they can be easily handled and tailored to meet specific engineering needs. This paper reports the experimental methods on the preparation and characterization of single-walled carbon nanotube macro-films, and a statistical mechanics model on the deformation behavior of this material. This model provides a capability to optimize the synthesis process by comparing with the experiments.     

The effects of chirality and boundary conditions on the mechanical properties of single-walled carbon nanotubes

The effects of chirality and boundary conditions on the elastic properties and buckling behavior of single-walled carbon nanotubes are investigated using atomistic simulations. The influences of the tube length and diameter are also included. It is found that the elastic properties of carbon nanotubes at small deformations are insensitive to the tube chirality and boundary conditions during compression. However, for large deformations occurred upon both compression and bending, the tube buckling behavior is shown to be very sensitive to both tube chirality and boundary conditions. Therefore, while the popular continuum thin shell model can be successfully applied to describe nanotube elastic properties at small deformation such as the Young’s modulus, it cannot correctly account for the buckling behavior. These results may allow better evaluation of nanotube mechanical properties via appropriate atomistic simulations.     

Postbuckling of double-walled carbon nanotubes with temperature dependent properties and initial defects under combined axial and radial mechanical loads

Buckling and postbuckling analysis is presented for a double-walled carbon nanotube subjected to combined axial and radial loads in thermal environments. The analysis is based on a continuum mechanics model in which each tube of a double-walled carbon nanotube is described as an individual orthotropic shell with presence of van der Waals interaction forces and the interlayer friction is negligible between the inner and outer tubes. The governing equations are based on higher order shear deformation shell theory with a von Kármán-Donnell-type of kinematic nonlinearity and include thermal effects. Temperature-dependent material properties, which come from molecular dynamics simulations, and initial point defect, which is simulated as a dimple on the tube wall, are both taken into account. A singular perturbation technique is employed to determine the interactive buckling loads and postbuckling equilibrium paths. The numerical illustrations concern the postbuckling response of perfect and imperfect, double-walled carbon nanotubes subjected to combined axial and radial mechanical loads under different sets of thermal environments. The results reveal that temperature change only has a small effect on the postbuckling behavior of the double-walled carbon nanotube. The axially-loaded double-walled carbon nanotube subjected to radial pressure has an unstable postbuckling path, and the structure is imperfection–sensitive. In contrast, the pressure-loaded double-walled carbon nanotube subjected to axial compression has a very weak “snap-through” postbuckling path, and the structure is virtually imperfection–insensitive.     

Continuum models of multi-walled carbon nanotubes

Molecular mechanics (MM) simulations have been carried out to determine energetically favorable double-walled carbon nanotube (DWNT) structures, and analyze their infinitesimal extensional, torsional, radial expansion/contraction, and bending deformations. Loads are applied either to one wall or simultaneously to both walls of an open-ended DWNT. These results are compared against single-walled carbon nanotube (SWNT) results to determine differences and similarities between responses of SWNTs and DWNTs, and the validity of using SWNT results to predict the response of a DWNT. It is found that for small deformations such as simple tension and torsion, results for a DWNT can be derived from those for its constituent SWNTs within 3% error. Results of radial expansion/contraction of a SWNT are used to deduce an expression for the van der Waals force. Based on these results, a continuum model is proposed for a MWNT whose response to mechanical deformations computed using engineering theories is the same as that of the MWNT obtained via MM simulations. The continuum structure is comprised of concentric cylindrical tubes interconnected by truss elements. Young’s modulus, Poisson’s ratio, the thickness of each concentric tube, and the stiffness of the truss elements are given. The proposed continuum model is validated by studying bending and the onset of global buckling deformations of a DWNT and its proposed equivalent continuum structure. Carbon nanotubes can be replaced by their equivalent continuum structures when deriving mechanical properties of nanotube reinforced polymeric composites.     

Cooperative deformation of carboxyl groups in functionalized carbon nanotubes

Functionalized carbon nanotubes have tremendous potential for nanotechnology applications such as in the fabrication of polymeric carbon fibers. However, approaches to design carbon nanotube structures by using functional groups as glue and carbon nanotubes as stiff building blocks to reach superior mechanical strength and toughness at the fiber level with limited amount of materials remains poorly understood. Inspired by the outstanding mechanical properties of spider silk, here we present a bio-inspired structural model of carbon nanotube based fibers connected by weak hydrogen bonds (H-bonds) formed between functional carboxyl groups as the molecular interface. By applying shear loading, we study how the deformation of H-bonds in functional groups is affected by the structural organization of the carboxyl groups, as well as by the geometry of constituting carbon nanotubes. The analysis of H-bond deformation fields is used to compute the extent of significant deformation of inter-CNT bonds, defining a region of cooperativity. We utilize an exponential function (exp (?x/ξ)) to fit the deformation of H-bonds, with the cooperative region defined by the parameter ξ, and where a higher value of ξ represents a weaker exponential decay of displacements of carboxyl groups from the point where the load is applied. Hence, the parameter ξ characterizes the number of carboxyl groups that participate in the deformation of CNTs under shear loading. The cooperativity of deformation is used as a measure for the utilization of the chemical bonds facilitated by the functional groups. We find that for ultra-small diameter CNTs below 1 nm the external force deforms H-bonds significantly only within a relatively small region on the order of a few nanometers. We find that the mechanical properties of carbon nanotube fibers are affected by the organization of H-bonds in functional carboxyl groups. Both, the grouping of functional groups into clusters, and a specific variation of the clustering of functional groups along the CNT axis are shown to be potential strategies to improve the cooperativity of deformation. This allows for a more effective utilization of functional groups and hence, larger overlap lengths between CNTs in fibers. The effect of structural organization of functional groups is not only significant in very small diameter CNTs, but also in larger diameter CNTs as they are most commonly used for engineering applications. Notably larger-diameter CNTs naturally show a larger cooperative deformation range. Our model can be applied to other functional groups attached to CNTs, and could in principle also include strong bonds such as covalent or ionic bonds, or other weak bonds such van der Waals forces or dipole–dipole interactions.     

植物纤维增强复合材料力学高性能化与多功能化研究

论文从植物纤维的微观结构、化学组成以及力学性能入手,针对植物纤维增强复合材料的界面性能,综述了国内外采用植物纤维表面处理方法来提升复合材料力学性能的研究进展,分析了所遇到的瓶颈,并进一步从复合材料结构设计的角度出发,充分利用植物纤维独特的多层次、多尺度的微观结构特点,通过揭示植物纤维增强复合材料多层次、多尺度的界面力学损伤破坏机制,实现了植物纤维增强复合材料的界面调控和力学高性能化。在此基础上,提出了植物纤维增强复合材料兼顾阻燃和声学性能的结构设计原则和特有的界面力学研究方法。此外,也介绍了相关基础研究成果在航空、轨道交通等领域的示范应用,并针对实现绿色复合材料的结构功能一体化的应用提出了未来研究方向。     

An accurate molecular mechanics model for computation of size-dependent elastic properties of armchair and zigzag single-walled carbon nanotubes

In this paper, an analytical solution based on a molecular mechanics model is developed to evaluate the mechanical properties of armchair and zigzag single-walled carbon nanotubes (SWCNTs). Adopting the Perdew–Burke–Ernzerhof (PBE) exchange correlation, the density functional theory (DFT) calculations are performed within the generalized gradient approximation (GGA) to evaluate force constants used in the molecular mechanics model. After that, based on the principle of molecular mechanics, explicit expressions are proposed to obtain surface Young’s modulus, Poisson’s ratio and surface shear modulus of SWCNTs corresponding to both types of armchair and zigzag chiralities. Based on the DFT calculations, it is found that the flexural rigidity of graphene is independent of the type of chirality which indicates the isotropic characteristic of this material. Moreover, it is observed that for the all values of nanotube diameter, surface Young’s modulus for the armchair nanotube is more than that of zigzag nanotube. It is shown that the trend predicted by the present model is in good agreement with other models which confirms the validity as well as the accuracy of the present molecular mechanics model.     

A new method for characterizing the interphase regions of carbon nanotube composites

The elastic properties of a carbon nanotube (CNT) reinforced composite are affected by many factors such as the CNT–matrix interphase. As such, mechanical analysis without sufficient consideration of these factors can give rise to incorrect predictions. Using single-walled carbon nanotube (SWCNT) reinforced Polyvinylchloride (PVC) as an example, this paper presents a new technique to characterize interphase regions. The representative volume element (RVE) of the SWCNT–PVC system is modeled as an assemblage of three phases, the equivalent solid fiber (ESF) mimicking the SWCNT under the van der Waals (vdW) forces, the dense interphase PVC of appropriate thickness and density, and the bulk PVC matrix. Two methods are proposed to extract the elastic properties of the ESF from the atomistic RVE and the CNT-cluster. Using atomistic simulations, the thickness and the average density of interphase matrix are determined and the elastic properties of amorphous interphase matrix are characterized as a function of density. The method is examined in a continuum-based three-phase model developed with the aid of molecular mechanics (MM) and the finite element (FE) method. The predictions of the continuum-based model show a good agreement with the atomistic results verifies that the interphase properties of amorphous matrix in CNT-composites could be approximated as a function of density. The results show that ignoring either the vdW interaction region or the interphase matrix layer can bring about misleading results, and that the effect of internal walls of multi-walled carbon nanotubes (MWCNTs) on the density and thickness of the dense interphase is negligible.     

Yarn spun from carbon nanotube forests: Production,structure, properties and applications

The discovery of drawable carbon nanotube forests opened up the possibility of constructing a wide range of pure carbon nanotube macrostructures and sparked interests in developing applications from these structures, especially pure carbon nanotube yarns. This review examines the various facets of the drawable carbon nanotube forests, synthesis and drawability, and their resulting yarns, structure, production, properties and applications. The structure, formation and properties of carbon nanotube yarns are compared with those of conventional textile yarns in order to obtain a better understanding of the science, structural mechanics and processing technology involved in carbon nanotube yarns.     

碳纤维长度与取向对纸基摩擦材料热负荷及摩擦学性能影响

采用湿法成型工艺制备了碳纤维长度为0.1~12 mm的5种碳纤维增强纸基摩擦材料.采用梯度能量试验方法测试了所制备材料承载热负荷的能力以及在各级能量负荷条件下的摩擦磨损性能.借助扫描电镜及热导率测试仪,研究了材料承载热负荷的机理.结果表明:碳纤维长度与取向对材料的热负荷及摩擦学性能有显著影响;当碳纤维长度为6 mm时,材料承载热负荷的能力最高;长度为3~12 mm的碳纤维能够在摩擦面形成稳固的框架结构,使材料在不同能量负荷条件下保持稳定的摩擦磨损性能;纤维长度对碳纤维在材料中的排列取向有直接影响,垂直于摩擦面排列的碳纤维能够显著提高材料的热导率并降低材料所承受的最大功率密度.     

位错动力学方法在辐照损伤力学中的应用

核能是人类最理想的清洁能源之一,在世界能源结构中发挥着巨大作用。核裂变或核聚变导致的辐照环境会引起材料的辐照损伤,进而显著影响材料的力学性能,造成辐照硬化、脆化、蠕变、肿胀等现象。无论是预测辐照材料的服役寿命,还是设计新型的抗辐照材料,都迫切需要建立强辐照环境下的塑性力学和损伤力学理论。分子动力学方法为理解辐照材料中的原子级相互作用机理提供了诸多有价值的信息,然而受限于时空尺度难以直接用于力学理论模型的建立。晶体塑性有限元方法可用于预测辐照材料的力学响应,但是往往需要基于已知的物理模型,并且拟合实验数据。位错动力学方法是联系纳米力学与连续介质力学的桥梁,是揭示大量微结构的累积相互作用机理,建立基于物理机制的塑性力学和损伤力学理论的强有力手段。位错动力学方法起源于上个世纪八十年代,起初主要用于研究位错间的短程和长程相互作用、计算位错运动引起的塑性变形、硬化、软化、变形局部化等。本文将展示三种耦合位错动力学和辐照损伤场的方法,并系统地综述研究者近年来使用该方法在理解辐照硬化、塑性变形局部化、晶界效应、温度效应、和发展多尺度耦合方法等方面取得的进展。     

位错动力学方法在辐照损伤力学中的应用

核能是人类最理想的清洁能源之一，在世界能源结构中发挥着巨大作用。核裂变或核聚变导致的辐照环境会引起材料的辐照损伤，进而显著影响材料的力学性能，造成辐照硬化、脆化、蠕变、肿胀等现象。无论是预测辐照材料的服役寿命，还是设计新型的抗辐照材料，都迫切需要建立强辐照环境下的塑性力学和损伤力学理论。分子动力学方法为理解辐照材料中的原子级相互作用机理提供了诸多有价值的信息，然而受限于时空尺度难以直接用于力学理论模型的建立。晶体塑性有限元方法可用于预测辐照材料的力学响应，但是往往需要基于已知的物理模型，并且拟合实验数据。位错动力学方法是联系纳米力学与连续介质力学的桥梁，是揭示大量微结构的累积相互作用机理，建立基于物理机制的塑性力学和损伤力学理论的强有力手段。位错动力学方法起源于上个世纪八十年代，起初主要用于研究位错间的短程和长程相互作用、计算位错运动引起的塑性变形、硬化、软化、变形局部化等。本文将展示三种耦合位错动力学和辐照损伤场的方法，并系统地综述研究者近年来使用该方法在理解辐照硬化、塑性变形局部化、晶界效应、温度效应、和发展多尺度耦合方法等方面取得的进展。     

Timoshenko beam model for chiral materials

Natural and artificial chiral materials such as deoxyribonucleic acid (DNA), chromatin fibers, flagellar filaments, chiral nanotubes, and chiral lattice materials widely exist. Due to the chirality of intricately helical or twisted microstructures, such materials hold great promise for use in diverse applications in smart sensors and actuators, force probes in biomedical engineering, structural elements for absorption of microwaves and elastic waves, etc. In this paper, a Timoshenko beam model for chiral materials is developed based on noncentrosymmetric micropolar elasticity theory. The governing equations and boundary conditions for a chiral beam problem are derived using the variational method and Hamilton’s principle. The static bending and free vibration problem of a chiral beam are investigated using the proposed model. It is found that chirality can significantly affect the mechanical behavior of beams, making materials more flexible compared with nonchiral counterparts, inducing coupled twisting deformation, relatively larger deflection, and lower natural frequency. This study is helpful not only for understanding the mechanical behavior of chiral materials such as DNA and chromatin fibers and characterizing their mechanical properties, but also for the design of hierarchically structured chiral materials.     

Investigation of stress-strain behavior of single walled carbon nanotube/rubber composites by a multi-scale finite element method

The excellent properties of carbon nanotubes have generated technological interests in the development of nanotube/rubber composites. This paper describes a finite element formulation that is appropriate for the numerical prediction of the mechanical behavior of rubber-like materials which are reinforced with single walled carbon nanotubes. The considered composite material consists of continuous aligned single walled carbon nanotubes which are uniformly distributed within the rubber material. It is assumed that the carbon nanotubes are imperfectly bonded with the matrix. Based on the micromechanical theory, the mechanical behavior of the composite may be predicted by utilizing a representative volume element. Within the representative volume element, the reinforcement is modeled according to its atomistic microstructure. Therefore, non-linear spring-based line elements are employed to simulate the discrete geometrical structure and behavior of the single-walled carbon nanotube. On the other hand, the matrix is modeled as a continuum medium by utilizing solid elements. In order to describe its behavior an appropriate constitutive material model is adopted. Finally, the interfacial region is simulated via the use of special joint elements of variable stiffness which interconnect the two materials in a discrete manner. Using the proposed multi-scale model, the stress-strain behavior for various values of reinforcement volume fraction and interfacial stiffness is extracted. The influence of the single walled carbon nanotube addition within the rubber is clearly illustrated and discussed.