C60、C240、C60@C240富勒烯分子压缩特性的分子动力学研究

采用Tersoff-Brenner势的分子动力学方法,研究了双石墨层作用下C60、C240及C60@C240富勒烯分子的压缩力学特性.根据计算结果,讨论了三种分子压缩过程中几何构形、能量、压缩载荷等的变化及其差异.研究表明,压缩过程中,仅C240分子出现了“塌陷“现象,塌陷时,该分子的能量及外载一度下降;相同压缩应变下,C240的体积压缩率以及C60@C240的能量吸收率最大,而C60的体积压缩率及能量吸收率均最小; C60@C240分子的最大承载能力及C240的最大承受变形能力最大,而C60分子的最大承载和最大承受变形能力均最小;在C60@C240分子的压缩中,当应变小于20%时,内笼C60的体积及其能量变化很小;C60与C240之间的范德华尔能在整个压缩C60@C240分子的能量变化中仅仅占有非常小的份额.     

范德华力对双壁碳纳米管轴向压缩屈曲行为的影响

使用分子动力学方法研究几种不同半径尺寸的单壁碳纳米管组成的双壁碳管，预测了其初始稳定构型；分析了其自由弛豫阶段的特征；并模拟了它们在轴向压缩载荷作用下的屈曲行为；研究了不同层间距导致的范德华力变化对屈曲行为的影响.采用Tersoff-Brenner势描述单壁碳纳米管内原子间作用，Lennard-Jones势描述内外层间的范德华相互作用.计算结果表明：在通常意义下的双壁管间距(约0.34 nm)外还可以存在稳定的双壁碳管构型，并且这些新的稳定构型表现出了不同的力学性质. 关键词： 双壁碳纳米管 分子动力学 屈曲     

Ni纳米线的结构和性质研究

采用推广模拟退火算法(Generalized Simulated Annealing,GSA)和Sutton-Chen势,研究了初始构型为面心立方(fcc)结构的Ni纳米线,在沿径向压缩时的结构和性质.结果表明:径向压缩程度对Ni纳米线的结构有很大的影响.当Ni纳米线直径大于0.398nm时(初始直径为0.498nm),其结构由fcc结构变为类似fcc结构,但结合能变化很小,表明其结构之间几乎可以实现零能量转换,且稳定性基本不变;当Ni纳米线直径小于0.398nm时,其结构从无定形结构变为缺陷结构,结合能迅速上升,表明其结构稳定性降低;键角的分布也证明了以上结果的正确性.     

稀有气体原子在纳米碳管中的周期性振荡

采用TLHT势和经典分子动力学方法研究了稀有气体原子进入单壁纳米碳管(SWCNT)的动力学过程，计算得出SWCNT能吸入稀有气体原子(He，Ne，Ar，Kr，Xe)的管径阈值r₀分别为6.3 ?，7.0 ?，8.6 ?，8.6 ?，8.6 ?，同时计算了对应的每种稀有气体原子能封装在不同管径的SWCNT中的最大初始动能E_k0.计算给出有趣的结果是封装在纳米碳管中的稀有气体原子在管中不停地作周期性振荡，振荡周期与原子进入管中的能量无关，振幅与原子进入管中的能量有关，即振幅随着入射能量的增加而增加.分析表明：给定合适类型的碳管，具有很小初始动能的稀有气体原子可在碳管中稳定的周期性振荡，其振荡频率可达GHz.     

甘氨酸在纳米碳管中的吸附及性质的分子模拟

采用分子力学、分子动力学方法模拟研究了甘氨酸分子在单壁纳米碳管中的吸附和扩散行为 ,并对甘氨酸分子在纳米碳管中的构象和能量进行了优化 .模拟计算结果表明 ,甘氨酸在纳米碳管中的构象发生了伸缩和扭转 ,这种构象的改变将会导致氨基酸生物性能的改变 ;纳米碳管对氨基酸分子具有较强的吸附作用 ,其中纳米碳管和甘氨酸分子之间的π -π相互作用增加了纳米碳管对氨基酸的吸附能 .模拟过程中氨基酸分子和纳米碳管之间的运动会保持很强的协同效应 ,使模拟体系构型在能量上处于最稳定的状态     

基于原子晶体构型的高压固氩中的多体相互作用

X射线衍射实验显示固氩是面心立方(fcc)晶格结构,目前对晶体氩的研究只限于两体,三体以及四体相互作用势.本文利用多体展开方法和超分子单、双(三)重激发耦合簇理论(CCSD(T))对固氩fcc晶格结构的三体和四体的几何构型、几何参数、不同体积下所有三体和四体构型的势能以及各构型所占比例等几个方面进行了准确的量子化学计算.结果表明:所有三体构型中对总的三体势能贡献最大的是构型1、构型6、构型12和构型23;三体势及其交换部分和色散部分的计算结果与现有解析经验势在长程部分符合得非常好,但在短程部分有较小差异.所有的四体构形中对总的四体势能贡献最大的是构型1,构型2,构型4,构型5,构型7和构型8;四体势及其交换势部分和色散部分的计算结果尚无解析经验势可比较.利用这些特殊构型的相关数据并结合其它构型,可拟合出更准确的三体经验势函数及其参数,也为拟合四体经验势函数及其参数提供了重要的参考价值.     

碳纳米锥与刚体平面作用的分子动力学模拟

采用Brenner势的分子动力学方法,模拟了47°、69°及93°锥度碳纳米锥与刚体平面压缩、分离的全过程;获得了三种碳纳米锥与刚体平面作用过程中的构形演变、能量-变形曲线以及力-变形曲线;根据模拟结果,分析了它们承载能力以及变形能力的差异.研究表明,47°纳米锥压缩后,锥尖倒向一边,而69°及93°纳米锥锥尖内陷;47°及69°碳纳米锥产生永久变形时的最小压缩量分别为15%和19%左右,而93°碳纳米锥大于38.9%;三种碳纳米锥的最大承受载荷均为29nN左右.     

鼠S180肉瘤的体内31P MRS研究

利用表面线圈³¹P NMR研究了小鼠S180肉瘤生长过程中能量代谢和磷脂类变化的特点.结果发现:随着肿瘤体积的增大,(1)Pi和PME升高;(2)PCr降低,在肿瘤体积较大时常检测不到;(3)β-NTP(通常用来表示ATP的量)变化较小;(4)PDE波动性较大;(5)PCr/Pi和β-NTP/Pi比值均下降,且PCr/Pi比β-NTP/Pi下降得快;(6)PME/β-NTP比值升高;(7)肿瘤pH下降,且与PCr/Pi、β-NTP/Pi或(PCr+β-NTP)/Pi比值有相关性.讨论了与这些参数变化相关联的生物学意义.     

C60、C60F60及C60H60“分子滚珠”的压缩特性与电子结构

采用量子分子动力学技术,模拟了C60、C60F60与C60H60分子的压缩过程,计算了这些"分子滚珠"受压变形后的电子结构.根据计算结果,对比、分析了三种分子的压缩力学特性以及压缩变形对其电子结构的影响.研究表明,1)三种分子的抗压缩载荷与能量吸收能力有C60F60＞C60H60＞C60的排序,但抗变形能力相当;2)随着压缩变形的增大,三种分子的化学活性增加,但相同应变下,C60F60和C60H60分子有着比C60更好的化学稳定性.     

稀有气体原子注入缺陷性纳米碳管的分子动力学模拟

采用TLHT势和经典分子动力学方法研究了稀有气体原子(He，Ne，Ar，Kr，Xe)进入带缺陷的单壁纳米碳管(SWCNT)的动力学过程，计算出了稀有气体原子分别从管壁和管口入射时，它们能封装在SWCNT中的能量阈值E_k0，并与理想结构情形做了比较.结果表明：随着管壁缺陷半径r的增加，E_k0减小；当r<4.5 ?时，给定合适的初始动能，稀有气体原子能封装在纳米碳管中；而r=4.5 ?时，稀有气体原子不能封装在碳管中，且此时缺陷对Ar，Kr和Xe的输运特性有很大影响. 关键词： 纳米碳管 缺陷 稀有气体原子 分子动力学模拟     

Enhancing mechanical properties of multiwall carbon nanotubes via sp3 interwall bridging

Molecular dynamics (MD) simulations under transverse shear, uniaxial compression, and pullout loading configurations are reported for multiwall carbon nanotubes (MWCNTs) with different fraction of interwall sp3 bonds. The interwall shear coupling in MWCNTs is shown to have a strong influence on load transfer and compressive load carrying capacity. A new continuum shear-coupled-shell model is developed to predict MWCNT buckling, which agrees very well with all MD results. This work demonstrates that MWCNTs can be engineered through control of interwall sp3 coupling to increase load transfer, buckling strength, and energy dissipation by nanotube pullout, all necessary features for good performance of nanocomposites.     

轴压和扭转复合载荷作用下氮化硼纳米管屈曲行为的分子动力学模拟

采用分子动力学方法模拟了氮化硼纳米管在轴压和扭转复合荷载作用下的屈曲和后屈曲行为.在各加载比例下,给出了初始线性变形阶段和后屈曲阶段原子间相互作用力的变化,确定了屈曲临界荷载关系.通过对屈曲模态的细致研究,从微观变形机理上分析了纳米管对不同外荷载力学响应的差异.研究结果表明,扶手型和锯齿型纳米管均呈现出非线性的屈曲临界荷载关系,复合加载下的屈曲行为具有强烈的尺寸依赖性.温度升高将导致屈曲临界荷载的下降,且温度的影响随加载比例的变化而变化.无论在简单加载或复合加载中,同尺寸的碳纳米管均比氮化硼纳米管具有更强地抵抗屈曲荷载的能力.     

Strain rate effects on compressive behavior of covalently bonded CNT networks

In this study, strain rate effects on the compressive mechanical properties of randomly structured carbon nanotube (CNT) networks were examined. For this purpose, three-dimensional atomistic models of CNT networks with covalently-bonded junctions were generated. After that, molecular dynamics (MD) simulations of compressive loading were performed at five different strain rates to investigate the basic deformation characteristic mechanisms of CNT networks and determine the effect of strain rate on stress–strain curves. The simulation results showed that the strain rate of compressive loading increases, so that a higher resistance of specimens to deformation is observed. Furthermore, the local deformation characteristics of CNT segments, which are mainly driven by bending and buckling modes, and their prevalence are strongly affected by the deformation rate. It was also observed that CNT networks have superior features to metal foams such as metal matrix syntactic foams (MMSFs) and porous sintered fiber metals (PSFMs) in terms of energy absorbing capabilities.     

Size effect of quantum conductance in single-walled carbon nanotube quantum dots

The quantum conductance of two kinds of carbon nanotube quantum dots (CNQD) composed of (5,5) and (10,0) tubes, namely (10,0)/(5,5)/(10,0) and (5,5)/(10,0)/(5,5) with different quantum sizes, are calculated. It is shown that for (10,0)/(5,5)/(10,0) CNQD, one on-resonant peak at the Fermi energy exists only for special QD sizes, and the width of the conductance gap increases from 1.0 eV to 3.2 eV with the increase of size. The positions of peaks around the Fermi energy are obtained by the electronic structure of individual finite (5,5) tubes. We also find that the (5,5)/(10,0)/(5,5) CNQDs behave as a quantum dot, and its localized QD states are different from that of the former CNQD because of the existence of the interface states between (5,5)/(10,0) junctions. For (5,5)/(10,0)/(5,5) CNQD, there is no conductance gap with QDs size smaller than 7 layers, and the conductance peak around the interface quasilocalized state -0.26 eV disappears with QD sizes larger than 23 layers. In addition, for the (5,5)/(10,0)/(5,5) CNQD, the connection method can change the degree of electronic localization of intermediate (10,0) tube.Received: 8 August 2003, Published online: 23 December 2003PACS: 61.48. + c Fullerenes and fullerene-related materials - 71.20.Tx Fullerenes and related materials; intercalation compounds - 72.80.Rj Fullerenes and related materials - 68.55.Ln Defects and impurities: doping, implantation, distribution, concentration, etc.     

Molecular dynamic investigation of mechanical properties of armchair and zigzag double-walled carbon nanotubes under various loading conditions

Using molecular dynamic simulation (MDS), effects of chirality and Van der Waals interaction on Young's modulus, elastic compressive modulus, bending, tensile, and compressive stiffness, and critical axial force of double-walled carbon nanotube (DWCNT) and its inner and outer tubes are considered. Achieving the highest safety factor, mechanical properties have been investigated under applied load on both inner and outer tubes simultaneously and on each one of them separately. Results indicate that as a compressive element, DWCNT is more beneficial than single-walled carbon nanotube (SWCNT) since it carries two times higher compression before buckling. Except critical axial pressure and tensile stiffness, in other parameters zigzag DWCNT shows higher amounts than armchair type. Outer tube has lower strength than inner tube; therefore, most reliable design of nanostructures can be attained if the mechanical properties of outer tube taken as the properties of DWCNT.     

Extreme values of elastic strain and energy in sine-Gordon multi-kink collisions

In our recent study the maximal values of kinetic and potential energy densities that can be achieved in the collisions of N slow kinks in the sine-Gordon model were calculated analytically (for N = 1, 2, and 3) and numerically (for 4 ≤ N ≤ 7). However, for many physical applications it is important to know not only the total potential energy density but also its two components (the on-site potential energy density and the elastic strain energy density) as well as the extreme values of the elastic strain, tensile (positive) and compressive (negative). In the present study we give (i) the two components of the potential energy density and (ii) the extreme values of elastic strain. Our results suggest that in multi-soliton collisions the main contribution to the potential energy density comes from the elastic strain, but not from the on-site potential. It is also found that tensile strain is usually larger than compressive strain in the core of multi-soliton collision.     

Morphological evolutions of iron films on PDMS substrates under uniaxial compression/tension

We report on the morphological evolutions of iron films sputtering deposited on elastic polydimethylsiloxane (PDMS) substrates under uniaxial compression/tension. The experiment shows that the as-prepared film (no external strain) spontaneously forms cracks and wrinkles due to the residual thermal stresses stored up during/after the film deposition. The external uniaxial compression can generate delaminated buckles perpendicular to the loading direction (transverse direction) and new cracks in the loading direction (longitudinal direction). Subsequent reloading and further straining result in the formation of transverse cracks and longitudinal buckles. It is found that there exists a significant coupling effect between the cracking and buckling patterns during the compression/tension process. The morphological evolution behaviours and underlying physical mechanisms are discussed and analysed in depth in this paper.     

不同应变率下两种岩石的压缩破碎特征试验研究

为了研究不同岩石在不同应变率下压缩时裂纹的产生规律及破坏模式,将石灰岩和红砂岩制成试件,研究其在不同应变率和受力模式下裂纹的形成模式。开展了两种岩石的准静态压缩和动态压缩试验,采用高速摄影机记录了裂纹的产生和破坏模式。对两种岩石试件的裂纹形态进行对比,基于岩石的物理性质、受力状态、能量演化分析,得到了在不同应变率下压缩时产生差异性的原因。结果表明:准静态压缩下岩石试件受压的破坏模式也会因应变率的不同而存在差异,并且破坏模式的差异对岩石试件的抗压强度将产生显著的影响;从能量演化的角度分析,入射能量的大小将会决定岩石试样动态抗压强度曲线是否出现起伏;动态压缩时,裂纹的周向扩展速度与岩石抗压强度呈正相关。     

Analysis of energy distribution in a loaded quantum anharmonic oscillator in a wide temperature range

Analysis of the energy distribution in an ensemble of quantum anharmonic oscillators loaded by an external force in a wide temperature range (from T = 0) is carried out using a general approach based on the virial theorem. At T = 0, anharmonic effects are observed: a linear variation of zero-point energy of an oscillator under loading (energy decrease during extension and increase under compression) and a linear variation of the average kinetic and potential energy components. At high temperatures, at which the dynamics of the oscillators becomes classical, the anharmonic effects are manifested in a linear variation in the vibrational energy and a linear variation in the average kinetic and potential energy components upon an increase in force. Mutually compensating variation in the average kinetic and potential energy components of the internal dynamic energy of an oscillator (energy redistribution upon loading) takes place both at low and high temperatures.