单壁及双壁纳米碳管径向压缩特性的分子动力学研究

采用Tersoff-Brenner势与L-J势的分子动力学方法,研究了双石墨层作用下(13,0)(、22,0)锯齿形碳管以及它们组合的(13,0)/(22,0)双壁碳管的径向压缩力学特性.根据计算结果,讨论了三种碳管压缩过程中的构型、能量、压缩载荷等的变化及其差异.研究表明,压缩过程中,(22,0)碳管出现了明显的“塌陷”现象,“塌陷”时,能量及外载一度下降;(13,0)/(22,0)碳管的能量吸收能力及承受压缩载荷能力最大;(22,0)碳管的能量吸收能力与承受压缩载荷能力最差,且体积最容易压缩;当压缩应变小于12%时,(13,0)/(22,0)碳管的内管的构型、体积及其能量变化量均很小;内壁与外壁之间的Van der Waals能在整个压缩(13,0)/(22,0)碳管能量变化中仅占很小的份额.     

纳米碳管阵列场增强因子的计算

采用悬浮球模型，结合对称的镜像电荷层方法，对静电场中纳米碳管阵列的场增强因子进行了计算，并在考虑极板间距的情况下，对其计算结果做了修正.结果表明：纳米碳管阵列的间距对纳米碳管阵列的场发射性能影响很大.当纳米碳管阵列中碳管间距小于碳管高度时，场增强因子随间距的减小而急剧减小；而当碳管间距显著大于碳管高度时，场增强因子几乎不变.但当考虑阴阳极之间单位面积通过的场发射电流时，可论证当管间距与管高度相若时，能使场发射电流密度最佳(最大).另外，极板间距对场增强因子的影响很小，但是可以通过减小极板间距，来降低纳米碳管作为场发射体的场发射的开启电压，优化纳米碳管的场发射性能. 关键词： 纳米碳管阵列 场增强因子 开启电压     

拓扑缺陷对单壁碳纳米管电子结构及其光学光谱的影响

应用密度泛函理论计算了半导体型单壁碳纳米管(7,0)和(8,0)以及其发生镜像对称和非镜像对称Stone-Wales形变、形成异质结(7,0)—(8,0)情况下的能带结构、吸收光谱、反射光谱,并对计算结果进行了比较。研究发现： 引入拓扑缺陷态后,碳纳米管的能带结构发生了明显的变化,费米能级在不同缺陷情况下移动方向不一致;碳管的吸收和反射明显减弱且吸收峰和反射峰在低能区发生红移现象;在光子能量约为E=13 eV处各碳管的吸收谱和反射谱中均出现一特征峰,并且在引入缺陷以后该特征峰向高能区移动。文章对计算结果进行了分析和探讨,可望利用这种拓扑缺陷的引入而产生的光电特性来设计碳管光电器件。     

Ku波段开腔电介质高温自动测量系统

 介绍了一种测量低损耗天线罩材料的开腔高温自动测量系统。该系统采用扫频方式程控标量网络分析仪对开腔进行扫频测量，得到介质加载前后腔体的谐振频率与Q值，并由此计算出被测材料的介电常数和损耗角正切；介质采用特制硅碳管加热，由温度控制器对其控制，最高温度可达1 000 ℃以上。用此系统对聚四氟乙烯和一种低损耗天线罩材料进行测量对比。结果表明，测得的聚四氟乙烯结果与文献结果相近，天线罩材料相对介电常数的实部随温度升高而增加。     

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.     

碳纳米管阵列水渗透性质的研究

碳纳米管阵列组成的碳纳米管分子膜在生物学分子器件等方面有重要应用. 本文利用分子动力学方法计算研究水分子对(11, 11)碳纳米管阵列的渗透过程. 结果发现, 只有当阵列间隙面积大于57.91 Ų时, 水分子才能进入阵列间隙中, 并揭示了碳管内部、阵列间隙内水分子结构随相邻碳管间距变化的演化趋势以及管内外水分子电偶极矩的分布特性.     

介质加载环板慢波结构高频特性研究

 提出了一种适用于环板结构的计算等效相对介电常数的方法，利用变分法导出了介质加载环板慢波结构的色散方程和耦合阻抗表达式。计算结果表明，介质加载能够有效降低环板慢波结构的工作电压。计算结果与CST-MWS的模拟结果吻合良好，说明所提出的计算等效相对介电常数的方法和计算色散方程的方法对环板慢波结构是切实可行的。     

微孔对单壁纳米碳管储氢性能的影响

用巨正则蒙特卡罗分子模拟方法研究了单壁纳米碳管中的微孔即单壁纳米碳管基本孔-内管腔和管间孔对单壁纳米碳管储氢性能的影响.与低温下氮气吸附实验结果的比较发现单壁纳米碳管的内管腔是吸附的主要位置.分析单壁纳米碳管内管腔中吸附势的叠加和利用效率，发现管径为2nm左右时单壁纳米碳管内管腔的储氢容量最高.当单壁纳米碳管阵列的管间距增加时，单壁纳米碳管的管间孔也会成为有效的氢吸附位. 关键词： Monte Carlo方法 单壁纳米碳管 储氢 微孔     

生物分子介电常数的理论计算

介电常数可以反映物质的许多特性.例如存贮信息的物质,几乎都是高度量子简并系统,这类物质往往具有很高的介电常数. 目前已知生物大分子的介电常数几乎都是由实验测定的,还有不少生物分子(包括蛋白质在内)还无法直接测得它的介电常数. 我们运用一个具有中心偶极子电荷分布的空腔模型,把空腔模型以外的分子视为连续介质。其介电常数ε,用经典电动力学与统计理论推导得介电常数ε的表达式. 运用推导结果对DNA(脱氧核糖核酸)与蛋白质分子的介电常数进行了计算.对DNA计算表明,当形变介电常数取3.8时,它的介电常数已达104量级.Sadron等人曾发…     

ZnO薄膜/金刚石在不同激励条件下声表面波特性的计算与分析

本文首先以刚度矩阵法为基础, 给出了ZnO薄膜/金刚石在四种不同激励条件下的有效介电常数计算公式. 然后以此为工具, 分别计算了多晶ZnO(002) 薄膜/多晶金刚石和单晶ZnO(002) 薄膜/多晶金刚石的声表面波特性, 并根据计算结果及设计制作声表面波器件的要求, 对ZnO膜厚的选择进行了详细地分析. 最后讨论了ZnO/金刚石/Si复合晶片可以忽略Si衬底对声表面特性影响时对金刚石膜厚的要求. 关键词： 声表面波 压电多层结构 有效介电常数 刚度矩阵法     

Metallization thickness in bilateral and unilateral Finlines

The theory and numerical results are presented to the effective dielectric constant and characteristic impedance of bilateral and unilateral finlines with metallization thickness. The full wave analysis of the transverse transmission line — TTL method is used to determine the electromagnetic fields of the structure in Fourier transform domain — FTD. Applying the suitable boundary conditions and the moment method, a homogeneous matrix system is obtained and the effective dielectric constant is extracted. The characteristic impedance is obtained using the relation between the voltage in slot and the transmitted power.Computational programs are developed to obtain numerical results to the effective dielectric constant and characteristic impedance.     

A comparative study of the effective dielectric constant of a medium containing randomly distributed dielectric spheres embedded in a homogeneous background medium

The effective dielectric constant ∈_eff of a medium containing randomly distributed dielectric particles has been analysed by conventional methods: Foldy's approximation, the quasi-crystalline approximation (QCA) and the QCA with coherent potential. These conventional methods, however, have been indicated to become invalid for particles with a high dielectric constant; we have thus presented a new method that is valid for them. This paper compares ∈_eff of our method with those of the conventional methods by changing the volume fraction and the dielectric constant of spheres. As a result, our method is shown to be more powerful for the analysis of ∈_eff than the conventional methods.     

Dispersion characteristics of two-dimensional unmagnetized dielectric plasma photonic crystal

This paper studies dispersion characteristics of the transverse magnetic (TM) mode for two-dimensional unmagnetized dielectric plasma photonic crystal by a modified plane wave method. First, the cutoff behaviour is made clear by using the Maxwell--Garnett effective medium theory, and the influences of dielectric filling factor and dielectric constant on effective plasma frequency are analysed. Moreover, the occurence of large gaps in dielectric plasma photonic crystal is demonstrated by comparing the skin depth with the lattice constant, and the influence of plasma frequency on the first three gaps is also studied. Finally, by using the particle-in-cell simulation method, a transmission curve in the \Gamma -X direction is obtained in dielectric plasma photonic crystal, which is in accordance with the dispersion curves calculated by the modified plane wave method, and the large gap between the transmission points of 27~GHz and 47~GHz is explained by comparing the electric field patterns in particle-in-cell simulation.     

A comparative study of the effective dielectric constant of a medium containing randomly distributed dielectric spheres embedded in a homogeneous background medium

Abstract

The effective dielectric constant ∈_eff of a medium containing randomly distributed dielectric particles has been analysed by conventional methods: Foldy's approximation, the quasi-crystalline approximation (QCA) and the QCA with coherent potential. These conventional methods, however, have been indicated to become invalid for particles with a high dielectric constant; we have thus presented a new method that is valid for them. This paper compares ∈_eff of our method with those of the conventional methods by changing the volume fraction and the dielectric constant of spheres. As a result, our method is shown to be more powerful for the analysis of ∈_eff than the conventional methods.     

Finite size effect of ions and dipoles close to charged interfaces

The modified dipolar Poisson-Boltzmann(MDPB) equation,where the electrostatics of the dipolar interactions of solvent molecules and also the finite size effects of ions and dipolar solvent molecules are explicitly taken into account on a mean-field level,is studied numerically for a two-plate system with oppositely charged surfaces.The MDPB equation is solved numerically,using the nonlinear Multigrid method,for one-dimensional finite volume meshes.For a high enough surface charge density,numerical results of the MDPB equation reveal that the effective dielectric constant decreases with the increase of the surface charge density.Furthermore,increasing the salt concentration leads to the decrease of the effective dielectric constant close to the charged surfaces.This decrease of the effective dielectric constant with the surface charge density is opposite to the trend from the dipolar Poisson-Boltzmann(DPB) equation.This seemingly inconsistent result is due to the fact that the mean-field approach breaks down in such highly charged systems where the counterions and dipoles are strongly attracted to the charged surfaces and form a quasi two-dimensional layer.In the weak-coupling regime with the electrostatic coupling parameter(the ratio of Bjerrum length to Gouy-Chapman length) Ξ 1,where the MDPB equation works,the effective dielectric constant is independent of the distance from the charged surfaces and there is no accumulation of dipoles near the charged surfaces.Therefore,there are no physical and computational advantages for the MDPB equation over the modified Poisson-Boltzmann(MPB) equation where the effect of dipolar interactions of solvent dipoles is implicitly taken into account in the renormalised dielectric constant.     

Dispersion in finlines on semiconductor and the S-parameters of a step discontinuity

The Transverse Transmission Line method is used for the characterization of bilateral and unilateral finlines on a semiconductor substrate and in conjunction with the modal method, for the calculation of the scattering parameters due to a step discontinuity on a unilateral finline with a lossless dielectric substrate.Numerical results of the effective dielectric constant, attenuation constant and characteristic impedance for the bilateral and unilateral finlines on semiconductor substrates, and results of scattering parameters of a step discontinuity for unilateral finline, are presented.     

Two-particle cluster integral in the expansion of the dielectric constant

We study in detail the two-particle cluster integral in the cluster expansion for the effective dielectric constant of a suspension of spherically symmetric polarizable inclusions embedded in a uniform medium. Although our form for the integrand differs from that derived earlier by Finkel'berg and by Jeffrey, we show that the integral is equivalent. The two-body dielectric problem for particles with an arbitrary radial dependence of the dielectric constant is solved by an expansion in spherical harmonics. Numerical results for some special models illustrate the importance of multipole contributions to the effective dielectric constant.     

Linear-scaling density matrix perturbation treatment of electric fields in solids

We develop a novel linear-scaling [O(N)] algorithm for calculating the optical dielectric constant and Born effective charge. Our method relies on the fact that only the sum of the nondiagonal parts of the electric field perturbation in solids contributes to the first-order derivative density matrix, which can then be obtained through the density-matrix perturbation method. The optical dielectric constant of amorphous SiO(2) is computed using a realistic model for the first time.     

Effect of carbon blacks with various structures on electrical properties of filled ethylene-propylene-diene rubber

The effect of carbon blacks on the electrical properties of filled EPDM is investigated by comparing five types of carbon blacks. Electrical tests show that EPDM filled with carbon black having a large value of surface area (conductive carbon black, CCB) displays the low volume and surface resistivities, and easily succumbs to dielectric breakdown. EPDM/CCB composites show the lowest dielectric constant and highest dissipation factor. Hence, a CCB with large surface area and high content of sulphur on the surface is suitable for conductive polymers; whereas, EPDM filled with other carbon blacks is useful for insulation applications.     

Impedance Spectroscopy of Nanofluids based on Multiwall Carbon Nanotubes

This work is a contribution to the understanding of the dielectric properties of nanofluids prepared by dispersing multiwalled carbon nanotubes in transformer oil. The dielectric measurements were carried out in the frequency range 100 Hz–1 MHz at constant temperature, T = 300 K, for several volume fractions of the nanotubes in the base fluid. A relaxation phenomenon was induced in the nanofluid comparing to the base fluid. In addition, both the real and imaginary part of the dielectric permittivity changed with volume fraction of the nanotubes. These results suggest that the presence of the nanotubes greatly affect the dielectric properties of the oil as a result of polarization phenomenon induced by these nanoparticles.

It was found that the measured effective dielectric permittivity follows the empirical Havriliak–Negami model. Nevertheless to take into account the electrode polarization effects, we rewrote this model, with a new term, which fits accurately the experimental data.