不同结构单壁碳纳米管热传导的分子动力学模拟

采用基于线性响应理论的平衡态分子动力学方法,计算了扶手椅型和锯齿型单壁碳纳米管(SWNTs)的导热系数,并给出其随管长、直径和温度的变化.在此基础上,对2种结构SWNTs的热传导性能进行了比较.模拟结果表明:SWNTs的导热系数在管长较短时随着管长的增加有所浮动但并不收敛,随温度的升高,导热系数将降低;2种结构SWNTs的导热系数均随着直径的减小而升高,且在相同直径时,不同结构碳纳米管的导热系数相差不大,这与输运方程进行理论求解的结果较为一致.     

超薄氩膜热传导的分子动力学模拟

采用基于经典理论的平衡态分子动力学(EMD))方法，在无量子化修正的条件下，计算了固态氩(Ar)在低于其Debye温度(92K)下的导热系数．温度在20K以上时，模拟结果和实验值吻合较好，说明固态Ar的量子化效应对其热传导性能影响不大，温度低于20K时，由于模拟区域对长波声子的裁剪作用使得模拟结果比实验值低．在此基础上，使用经典分子动力学基于三向、两向周期性边界条件的各向异性非平衡态薄膜模型，模拟了超薄Ar膜在40K的导热系数，2种模型给出了具有相同变化趋势的薄膜热传导特性曲线，即：随着膜厚的增加，导热系数增大，且模拟结果同模拟区域横截面大小无关．在相同条件下，2种模型得到的氩膜导热系数相差10％左右．     

电介质薄膜中的稳态导热与法向导热系数的尺寸效应

通过非平衡分子动力学（NEMD）模拟预报了纳米电介质薄膜的法向导热系数,采用各向异性的非平衡分子动力学方案模拟了固体氩薄膜中垂直于膜平面的稳态导热,考察了对应于平均温度为45K的薄膜法向导热系数与膜厚度的关系,在氩薄膜厚度为2.124-10.62nm的范围内,薄膜法向导热系数显著低于相同温度下的大体积材料的实验值,并随膜厚度的减小而降低,具有显著的尺寸效应,在弛豫时间近似条件下得到的声子Boltzmann输运方程的近拟解表明,该尺寸效应归因于纳米薄膜的边界对载热声子散射作用的增强。     

硅纳米线热传导的分子动力学模拟

采用非平衡态分子动力学方法模拟了硅纳米线的热传导性能,并对其主要影响因素作了分析.模拟结果表明:在相同的温度区间(800~1 500 K)内截面形状为正方形的纳米线的导热系数要比体态硅小2个量级,且随着温度的上升,导热系数随之下降;当模拟温度固定时,导热系数随着纳米线长度的增加而增加,并趋于一个收敛值;同时当纳米线的截面面积增加时,导热系数也随之增加;当纳米线表面存在缺陷时,其热传导系数小于无缺陷纳米线的值.     

航天热防护材料热物理特性的反演

针对在气动加热环境下可重复使用航天热防护材料随温度变化的导热系数和比热容测量问题,基于热传导反问题的思想,结合有限元方法与优化算法,建立了反演随温度变化的导热系数和比热容的方法。通过对高温合金GH4169、铝合金5A06、玻璃钢(高硅氧无碱纤维玻璃布+酚醛树脂)、编织体(2.5D石英编织体+B80树脂)、不锈钢M304进行石英灯辐射加热实验,对比了材料的宏观形貌和密度变化,成功反演出材料比热容和导热系数随温度的变化规律,并将不锈钢M304比热容与导热系数的反演值与测量值相比较,证明了该方法的可行性。利用比热容与导热系数的反演值比较了各材料隔热性能,着重分析了铝合金5A06的比热容和导热系数对结构的温度场和温度梯度的影响。     

碳纳米管改性聚四氟乙烯材料的导热性能

针对所制备的由不同表面处理和不同含量的多壁碳纳米管(MWCNTs)填充的聚四氟乙烯(PTFE)复合材料,测定其在变温度场下的导热系数、热扩散系数和热膨胀系数,得到了一系列关系曲线,初步分析了材料的热性能特点和规律。通过分析,发现随填充物含量的增加,由不同表面处理的MWCNTs填充的PTFE材料的导热性能均有所提高,但差异较大;特别是当热源输入温度较高时,导热系数和热扩散系数均显著增加。通过透射电镜(TEM)分析了不同表面处理的MWCNTs在PTFE中的微观结构,预测了在不同温度场下,材料各组分和内部结构对材料热性能的影响规律。     

双组分纳米流体导热系数研究

采用共混法在氨水中制备了稳定的碳纳米管颗粒悬浮液(双组分纳米流体),并利用瞬态热丝法测量了不同条件下的双组分纳米流体的导热系数,系统研究了颗粒质量分数、氨水质量分数、温度等因素对双组分纳米流体导热系数的影响.实验结果表明,碳纳米管的加入极大地提高了基础液体-氨水的导热系数.在此基础上,结合已有文献中关于纳米流体导热系数的计算模型对双组分纳米流体的导热系数进行了模拟计算,并对模拟数据和实验数据进行了对比.结果发现,通过对模型参数的调整,微对流模型可以准确计算双组分纳米流体的导热系数.     

单壁碳纳米管吸附甲烷的计算模拟

利用巨正则系综Monte Carlo(GCMC)方法模拟甲烷在单壁碳纳米管中的吸附。采用Lennard-Jones(LJ)势能公式计算流体分子之间的势能,分别使用Lennard-Jones(LJ)势能公式和积分法计算流体分子与碳原子之间的势能。模拟中,首先将流体分子与单壁碳纳米管之间势能的两种计算方法进行比较,结果表明由这两种方法计算的势能差别很小;其次模拟了参数分别为(15,15)、(20,20)、(25,25)和(30,30)的单壁碳纳米管的吸附等温线;然后基于有效储存率(usable capacity ratio,UCR)分析了(15,15)、(20,20)、(25,25)和(30,30)的单壁碳纳米管的吸附能力与压强的关系,并分析了单壁碳纳米管的直径对有效储存率的影响,得到了温度为300 K,一定压强下的最佳吸附性能的单壁碳纳米管参数。     

考虑水化度对热学参数影响的早期混凝土温度场分析

为了更加准确地模拟早期混凝土的温度场,通过试验研究了早期混凝土温度的变化规律,同时基于ABAQUS二次开发平台,考虑早期混凝土热学参数(导热系数和比热容)随水化度的变化规律,开发了温度场子程序UMATHT和用于模拟温度场第3类边界条件的FILM子程序.在此基础上,采用不同的温度场计算模型对试验进行数值模拟,通过实验结果与数值模拟结果的对比得出:考虑比热容及导热系数随水化度的变化过程,数值模拟结果与实测值基本一致,最大误差控制在1.5%以内,达到温度峰值的时间误差控制在0.5 h以内;当不考虑这2个参数随水化过程的变化,数值模拟与实测值存在较大误差,峰值温度误差均在4.6℃以上,达到峰值温度的时间均延长5 h以上.因此在对早期混凝土的温度场分析时有必要考虑导热系数和比热容随水化度的变化.     

煤层气化上覆岩层温度场分布规律研究

由于温度对岩石的影响作用,高温下岩体的物理力学性能及破坏规律与常温下岩体的大不相同;通过对气化炉上覆岩层岩石导热系数试验,取得了不同温度下岩石的导热系数及规律方程,采用comsol多物理场耦合软件进行传热数值计算。研究表明:岩石的导热系数随温度增加呈下降趋势,随岩性不同下降的速度基本相同;在不同的温度下,各岩性的导热系数有一定的差异。通过模拟软件的分析得到了煤层气化上覆岩层温度分布随高度方向变化的规律,温度下降梯度随岩性不同而不同。这一结果为进一步研究煤炭地下气化上覆岩层强度变化及破坏规律提供了理论指导。     

Markedness and its Interpretation in Language Use

Language markedness is a common phenomenon in languages, and is reflected from hearing, vision and sense, i.e. the variation in the three aspects such as phonology, morphology and semantics. This paper focuses on the interpretation of markedness in language use following the three perspectives, i.e. pragmatic interpretation, psychological interpretation and cognitive interpretation, with an aim to define the function of markedness.     

低渗透非均质砂岩油藏启动压力梯度研究

理论推导与室内实验相结合,建立了低渗透非均质砂岩油藏启动压力梯度确定方法。首先借助油藏流场与电场相似的原理,推导了非均质砂岩油藏启动压力梯度计算公式。其次基于稳定流实验方法,建立了非均质砂岩油藏启动压力梯度测试方法。结果表明:低渗透非均质砂岩油藏的启动压力梯度确定遵循两个等效原则。平面非均质油藏的启动压力梯度等于各级渗透率段的启动压力梯度关于长度的加权平均;纵向非均质油藏的启动压力梯度等于各渗透率层的启动压力梯度关于渗透率与渗流面积乘积的加权平均。研究成果可用于有效指导低渗透非均质砂岩油藏的合理井距确定,促进该类油藏的高效开发。     

On Tragic Consciousness In The Works By Ernest Hemingway

As an American modern novelist who were famous in the literary world, Hemingway was not a person who always followed the trend but a sharp observer. At the same time, he was a tragedy maestro, he paid great attention on existence, fate and end-result. The dramatis personae's tragedy of his works was an extreme limit by all means tragedy on the meaning of fearless challenge that failed. The beauty of tragedy was not produced on the destruction of life, but now this kind of value was in the impact activity. They performed for the reader about the tragedy on challenging for the limit and the death.     

Achieving Unusual States of Matter Under High Pressure

正The periodicity of the elements and the non-reactivity of the inner-shell electrons are two related principles of chemistry,rooted in the atomic shell structure.Within compounds,Group I elements,for example,invariably assume the+1 oxidation state,and their chemical properties differ completely from those of the p-block elements.These general rules govern our understanding of chemical structures and reactions.Using first principles calcula-     

Exchange-Correlation and Electronic Excitation Energies from Pairing Matrix Fluctuations

We have developed an adiabatic connection to formulate the ground-state exchange-correlation energy in terms of pairing matrix linear fluctuations.This formulation of the exchange-correlation energy opens a new channel for density functional approximations based on the many-body perturbation theory.We illustrate the potential of such approaches with an approximation based on the particle-particle Random Phase Approximation(pp-RPA).This re-     

Density Functional Theory for the Response of Periodic Systems to Electric Fields Based on the Vector Potential Approach

正The electronic and nuclear(structural/vibrational)response of 1D-3D nanoscale systems to electric fields gives rise to a host of optical,mechanical,spectral,etc.properties that are of high theoretical and applied interest.Due to the computational difficulty of treating such large systems it is convenient to model them as infinite and periodic(at least,in first approximation).The fundamental theoretical/computational problem in doing so is that     

On the Thermodynamic Limit for Responses to Static Electromagnetic Fields

For molecular systems,the quantum-mechanical treatment of their responses to static electromagnetic fields usually employs a scalar-potential treatment of the electric field and a vector-potential treatment of the magnetic field.Although the potential for each field separately is associated with the choice of an(unphysical)origin,the precise choice of the origin for the electrostatic field has little consequences for the results.This is different for the     

An affordable accurate evaluation of the binding conformations predicted by molecular docking studies in bio-system

Franck-Condon factors bridge the gap between theoretical modeling and experimental observations for molecular electronic spectroscopy and electron transfer.Under the displaced harmonic oscillator approximation,multidimensional Franck-Condon factors are decomposed into a product of many one-dimensional(1D)Franck-Condon(FC)factors,and each 1D-FC factor is associated with one Huang-Rhys factor that determines the leading contribution of     

Call for Papers

<正>"The Journal of Shanghai Normal University:Mathematics"is published by Shanghai Normal University as regular issues of The Journal of Shanghai Normal University each year from 2014 in English.The editors-in-chief of the issues are professors Yuhao Cong and Maoan Han.The Journal of Shanghai Normal University was started in 1958 with     

Journal of Donghua University ( English Edition) Contents of Volume 31

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