扩散系数的分子动力学模拟

本文选用平衡分子动力学模拟方法,应用不同的势能模型对强极性分子水的扩散系数进行了模拟计算．结果表明,用分子动力学模拟方法计算水的扩散系数时,模拟结果对模型的选取极为敏感。在目前应用较为广泛的几种模型中以 SPCE模型较为适用,所得的扩散系数与实验值较为接近。     

硅晶体热传导性能的分子动力学模拟

基于硅色散关系的实验值,给出硅晶体导热系数的经典分子动力学模拟所必需的温度、导热系数的量子化修正曲线。应用平衡态分子动力学算法模拟了硅晶体在 300～700 K温度区间内的导热系数,模拟结果表明,理想硅晶体的导热系数比自然硅高60％～75％,但随着温度的下降,模拟结果的准确性下降。     

导热系数的分子动力学模拟研究及相关问题的探讨

对于采用分子动力学方法研究导热系数的背景、研究现状及存在的问题进行了综述和分析。总结了通过分子动力学模拟方法求得导热系数的物理模型和基本算法。讨论了目前在微尺度导热问题的研究中引入分子动力学模拟方法需要考察的影响因素和几个重要问题。     

氩晶体薄膜法向热导率的分子动力学模拟

结合卫星“微型核”的特点，研究电介质薄膜中的导热机理以及薄膜厚度对导热系数的影响.以结构较为简单、具有可靠势能函数，实验数据较为丰富和可靠的氩的(fcc)晶体为模型,采用平衡分子动力学方法(EMD)和各向异性非平衡分子动力学方法(NEMD)计算了氩晶体及其法向薄膜的热导率,并与实验结果进行比较.模拟结果表明，氩晶体纳米薄膜的热导率显著小于对应大体积晶体的实验值，具有明显的尺寸效应.在氩薄膜厚度为2.124—5.310nm的模拟范围内,薄膜的法向热导率随着薄膜厚度的增加而呈近似线性增加. 关键词： 热导率 纳米薄膜 尺寸效应 平衡分子动力学 非平衡分子动力学     

简单流体迁移性质分子动力学模拟研究

通过平衡分子动力学方法和Lennard-Jones势能模型,本文对简单流体氖、氩、氪和氙的迁移性质进行了模拟研究,得到了其随温度变化的关系图.并将模拟结果与NIST推荐的数据进行了比较,除氖以及氙高温度区外,得到的黏度和导热系数的相对偏差皆在±15%之内.同时分析了几种影响简单流体迁移性质分子动力学模拟结果的主要因素.     

掺杂缺陷对碳纳米管导热系数的影响分析

采用非平衡态分子动力学方法模拟了含有掺杂缺陷的碳管的导热系数,分析了不同缺陷原子、缺陷浓度,环境温度、碳管手性以及长度等对导热系数的影响.结果表明,掺杂硼、氮和钾原子导致碳管整体导热系数显著下降;由于掺杂原子的影响,碳管温度在掺杂缺陷处出现间断性跳跃;对于手性不同的碳管,扶手椅型碳管对掺杂缺陷最为敏感,导热系数下降幅度...     

相变材料热物理性质的分子动力学模拟

为从微观尺度探寻相变材料的热物性变化机理, 本文采用分子动力学的方法, 构建了由正二十二烷组成的无定形结构的相变材料体系, 采用周期性边界条件以及COMPASS力场对相变材料的比热以及导热系数进行了模拟, 并对纯正二十二烷进行了DSC测试. 结果表明, 模拟所得的相变材料热容与文献实验值的偏差是6.5%, 熔点与DSC实验值的偏差是0.98%. 当温度为288–318 K时, 相变材料的导热系数在0.1–0.4 W·m^-1·K^-1 范围内波动, 且随着压力增大略呈下降趋势. 关键词： 扩散系数 比热 导热系数 分子动力学     

二维分子动力学计算中协调系数的表达式

协调系数是反映气体与壁面动量和能量交换的重要参数,可通过分子动力学方法进行统计,其二维模拟由于计算量较三维大大减小而逐渐得到应用.法向动量协调系数表达式中的p_(nw)和能量协调系数表达式中的E_w分别表示气体分子在壁面漫反射后的平均法向动量和平均能量,利用气体动理论推导发现,二维的p_(nw)与三维相同,而E_w则由于降维小于三维的结果,导致能量协调系数的表达式在二维计算中有别于三维.依据协调系数的表达式,使用分子动力学方法模拟三维和二维系统中的导热问题,结果表明,二维能量协调系数与三维相比较小,而法向动量协调系数差别不大.     

碳遮光石英气凝胶传热机制与热性能数值模拟

建立了碳遮光石英气凝胶传热机制及热性能数值模拟方法,在交叉立方阵列导热模型、热辐射传输谱带模型、辐射导热耦合传热模型基础上,采用蒙特卡罗方法与有限体积法数值模拟了气凝胶内的热辐射传输及辐射导热耦合传热,并以表观导热系数描述气凝胶传热性能.以某石英气凝胶为例,定量模拟了热性能、各种传热方式的作用及温度依赖性,分析了应用Rosseland扩散近似引起的误差.     

纳米颗粒聚集形态对纳米流体导热系数的影响

纳米流体中悬浮的纳米颗粒可以增强其导热性能已经得到广泛认可,然而纳米流体颗粒增强传热的机理目前尚不清楚.研究表明,纳米颗粒的聚集是纳米流体导热系数增大的重要机制,而且纳米颗粒聚集的形态对纳米流体的导热系数有重要影响,但是目前的导热系数模型大多是建立在Maxwell有效介质理论的"静态"和"均匀分散"假设基础上.本文用平衡分子动力学模拟Cu-Ar纳米流体,采用Green-Kubo公式计算导热系数,采用Schmidt-Ott关系式计算不同聚集形态下的分形维数.对比导热系数与分形维数可以发现:在相同体积分数下,较低的分形维数会有更高的导热系数,分析了分形维数与导热系数的定量关系.此外,通过径向分布函数可以看出纳米颗粒紧密聚集与松散聚集的差异,基液分子在纳米颗粒附近的纳米薄层中处于动态平衡状态.研究结果有助于理解纳米颗粒聚集形态对导热系数的影响机理.     

Two-dimensional models of threshold voltage and subthreshold current for symmetrical double-material double-gate strained Si MOSFETs

The two-dimensional models for symmetrical double-material double-gate(DM-DG) strained Si(s-Si) metal–oxide semiconductor field effect transistors(MOSFETs) are presented. The surface potential and the surface electric field expressions have been obtained by solving Poisson's equation. The models of threshold voltage and subthreshold current are obtained based on the surface potential expression. The surface potential and the surface electric field are compared with those of single-material double-gate(SM-DG) MOSFETs. The effects of different device parameters on the threshold voltage and the subthreshold current are demonstrated. The analytical models give deep insight into the device parameters design. The analytical results obtained from the proposed models show good matching with the simulation results using DESSIS.     

Potential models for quarkonia

In this paper I discuss what we can learn about quarkonium dissociation from lattice-potential based models. Special emphasis is given to results obtained in agreement by different models, and to the relevance of lattice QCD for potential models. Future directions are also discussed.     

He-HF体系势能模型对散射截面影响的理论研究

用BFW势函数拟合在CCSD(T)/aug-cc-pVQZ理论水平下计算的He-HF相互作用能，获得了He原子与HF分子相互作用的各向异性势，并与其他势模型进行比较，验证了拟合势的可靠性；然后采用量子密耦(Close-Coupling)方法分别计算了He-HF碰撞体系在五种不同势能模型下的微分散射截面、分波散射截面和总截面，并对计算结果进行了详细的比较和分析.研究表明：势能球平均零点能位置、势阱深度、排斥势的强度以及势能在势阱附近的方向性都对散射截面有较大影响. 关键词： 势能模型 密耦方法 散射截面     

Flat Histogram Monte Carlo Simulations of Triangulated Fixed-Connectivity Surface Models

Using the Wang-Landau flat histogram Monte Carlo (FHMC) simulation technique, we were able to study two types of triangulated spherical surface models in which the two-dimensional extrinsic curvature energy is assumed in the Hamiltonian. The Gaussian bond potential is also included in the Hamiltonian of the first model, but it is replaced by a hard-wall potential in the second model. The results presented in this paper are in good agreement with the results previously reported by our group. The transition of surface fluctuations and collapsing transition were studied using the canonical Metropolis Monte Carlo simulation technique and were found to be of the first-order. The results obtained in this paper also show that the FHMC technique can be successfully applied to triangulated surface models. It is non-trivial whether the technique is applicable or not to surface models because the simulations are performed on relatively large surfaces.     

手性分子介质非线性光学研究新进展

文章介绍了近年来手性分子介质及材料的非线性光学性质的研究状况，综述了手性分子非线性微观模型的使用情况，给出了一些典型的二阶、三阶非线性光学实验结果，用这些微观模型可以正确地分析这些结果．同时指出了未来研究的趋势，及研究成果可能应用的领域．     

Thermophysical properties and collision-induced light scattering as a probe for gaseous helium interatomic potentials

Isotropic and anisotropic collision-induced light scattering spectra of helium gas at room temperature 294.5?K and at 99.6?K with the second pressure virial coefficients, second acoustic virial coefficients, viscosity and thermal conductivity have been used for deriving the empirical models of the pair-polarizability trace and anisotropy and the interaction potential. Theoretical zeroth and second moments of the binary spectra using various models for the pair-polarizabilities and interatomic potential are compared with the experimental values performed by Le Duff's group. In addition, third pressure virial coefficients, isotopic thermal factors, self diffusion coefficients, second virial dielectric constants and second Kerr coefficients calculated for these models are compared with experimental ones. The results show that these models are the most accurate models reported to date for this system.     

Collision-induced absorption (CIA) spectra and ground-state potentials of inert gas mixtures

Collision-induced absorption spectra of the rare gas systems He-Ne, He-Ar, He-Kr, He-Xe, Ne-Kr, Ne-Xe, Ar-Kr and Ar-Xe at different temperatures with the pressure second virial coefficients, viscosity and thermal conductivity have been used for deriving the empirical models of the induced dipole moment and the interaction potential. Theoretical zeroth, first and second moments of the binary spectra using various models for the induced dipole moment and interatomic potential are compared with the experimental values performed by the groups of Marteau, Bosomworth, Bucktoyarova, Bar-Ziv, Ryzhov and Frommhold. In addition, mixture diffusion coefficients and isotopic thermal factors calculated for these models are compared with experimental ones. The results show that these models are the most accurate models reported to date for these mixtures.     

Near-Origin Structure of the Hooke's Atoms

The Hooke's atoms with two or more than two electrons give rise to an interesting quantum mechanical model with valuable practical applications. In this work, we study the electronic properties near the origin of the harmonic potential. It is seen that the spherically averaged density, ρ, exhibits an interesting character — it has only even order terms in its small r expansion. The spherical average of the Hartree potential, v_H, and the spherical average of the Kohn-Sham exchange-correlation potential, v_xc, are also shown to have the same property — all odd order terms in their expansions vanish. Furthermore, the analysis and results extend also to the case of two-dimensional models. While only models interacting via. the Coulomb potential are primarily considered in the article, the results also extend to models interacting via. other potentials (viz. Van der Waals potential).     

一维量子力学典型模型的数值解研究

一维有限深势阱、双势阱,一维势垒和双势垒是量子力学中最基本的模型,我们在工科物理教学中,利用计算机数值计算处理此类问题,进行了有益地探索并取得较好的效果。