Au纳米团簇熔点的分子动力学模拟

采用分子动力学方法模拟纳米金的升温熔化过程,利用径向分布函数(RDF)、势能一温度函数、键对分析法,得到熔点.比较计算结果与实验值,得到不同方法的特点.径向分布函数法能明显看出团簇由有序向无序变化的趋势,但不能准确得出其熔点所在;势能一温度函数法基于团簇原子间距在熔点附近会发生阶跃变化这一微观原理,能够较准确给出团簇熔点;键对分析法是根据团簇从固态向液态转变过程中,其微观构型会发生较大变化,从而得出团簇熔点.     

基于分子动力学模拟的流体剪切力学特性分析

考虑固体壁面对流体分子作用力的影响,建立了两平行壁面-流体系统的分子动力学模型,模拟了壁面切向运动对流体的剪切过程,分析了壁面速度对不同离壁距离流体层微观剪切力学特性的影响,研究了剪应变率、工作压力和温度对流体宏观剪切力学特性的作用规律.研究表明:受到分子无规则热运动的影响,不同离壁距离流体层的剪切应力呈现出波动变化状态,但随着流体剪切运动的增强,剪切应力的波动幅值逐渐减小;当壁面切向运动较大时,近壁层流体在运动速度上与壁面之间易出现较大的滑动,壁面-流体出现边界滑移;工作压力及温度影响着分子间距离,压力升高与温度降低都将减小分子间的距离,从而引起流体黏度与剪切应力的增大.      

链状方阱流体的状态方程研究

为研究链状分子物质（如烷烃等）及其混合物的热力学性质,应用Ｗｅｒｔｈｅｉｍ的热力学微扰理论,在链状硬球流体状态方程的基础上,发展得到了链状方阱流体的状态方程。它可以表示成三部分：硬球贡献、方阱吸引势能贡献和成键贡献。在计算成键对压缩因子的贡献时,考虑到了成键对组成链的原子之间径向分布函数的影响。用得到的状态方程计算不同链长的链状方阱流体的压缩因子,其结果与分子模拟数据符合较好。     

GaAs纳米颗粒快速熔化过程的分子动力学模拟

采用分子动力学方法模拟1×1011K/s熔速下理想闪锌矿结构GaAs纳米颗粒(NPs)快速熔化过程中的微观结构演变,并采用径向分布函数、平均原子势能、平均配位数和可视化等方法对熔化过程中的微观结构变化进行分析。结果表明,高温下As容易以As蒸汽形式脱离体系;GaAs NPs依赖晶格极化、变形来减少过高的表面势能;由于颗粒不同位置上原子的势能大不相同,导致各区域熔化所需外界提供能量大小有所差异,GaAs NPs呈现出阶段性、区域性的熔化现象; GaAs NPs中部分闪锌矿结构的极化扭曲导致体系中纤锌矿结构形成。     

超薄膜润滑的分子动力学模拟

超薄膜（膜厚趋于分子量级）的摩擦特性与宏观流体膜有很大的不同,与超薄膜的微观结构有密切的关系。本文应用可以同时模拟超薄膜宏观和微观特性的分子动力学模拟（ＭＤＳ）方法,研究了超薄膜的微观结构与摩擦学特性间的关系,发现了平行于壁面的层状类固态结构;固液作用强度及膜厚大小对类固态结构有着明显的影响;超薄膜的极限膜厚由类固态与液相的比例决定。这种微观结构的相变改变了超薄膜的摩擦学特性。模拟中还发现了剪切诱导的微观构型。     

经激光束处理的金属Fe的分子动力学研究

采用分子动力学和EAM势函数,建立了金属Fe固液两相模型,实现了液态金属Fe在两种不同冷却速率下的凝固过程,用以模拟激光束对金属Fe的处理。通过原子势能、径向分布函数、共同近邻分析和原子构型演化等计算方法,研究了体系演化过程和终态结构特性,得到了在冷却速率为2 K/ps和5 K/ps时固液分界面稳定传播速度分别为1.74 m/(s·K)和0.89m/(s·K);在终态时由于无序原子的存在,原固液分界面处存在能量起伏,同时在原液态部分发现了高能态的原子团簇,为研究经激光束处理后的金属Fe的力学性能提供了微观结构基础。     

轴向电场对纳米管道中溶液离子径向分布的影响

用分子动力学模拟的方法,研究了轴向外加电场强度对圆柱形纳米管道中NaCI溶液离子径向密度分布的影响.仿真结果表明,纳米管道两端的外加电场强度增大时,系统的瞬时动能增加.离子获得较大的径向动能就可以克服所在位置势能束缚,运动到使原来浓度峰值减小的径向位置,以保证系统的自由能减小,从而导致离子径向浓度峰值变小.壁面电荷密度越小,离子受到壁面电荷的束缚就越小,这一现象越明显.由于离子的径向分布对电渗流有直接影响,因此这一仿真对电渗流的理论研究和利用外电场实现离子分离的纳流体器件的设计具有重要的参考价值.     

系列势阱深度下二元Lennard-Jones液体的径向分布函数

径向分布函数是一个描述液体和非晶体结构的重要物理量,运用分子动力学模拟方法对二元Lennard-Jones液体在系列势阱深度下的径向分布函数进行了研究.结果表明,随着两类原子势阱深度比值k的增大,所有原子的总的径向分布函数的第一峰值、第一谷值以及第二峰值基本不变;但是同类原子的径向分布函数和异类原子径向分布函数的特征却随k出现了变化,并表现出不同于一般径向分布函数特征的情况.最后,结合体系的瞬态图像,对径向分布函数的变化原因进行了解释.     

波浪管内二次流动数值分析

为获得波浪管内更精确的流场分布以进一步明确其强化换热的机理,本文采用湍流模型和壁面处理方法对波浪管换热器进行了数值模拟。通过对不同工况下波浪管内流场的计算,分析了波浪管内二次流的形成机理、发展过程以及其对波浪管换热器换热特性和阻力特性的影响。结果表明:波浪管内不存在严格意义上的层流,在极低雷诺数下也会形成二次流;波浪管内的二次流动会产生2种对阻力特性和换热特性贡献不同的涡,这2种涡的大小和分布会随湍流化程度的升高而改变,从而导致波浪管的强化换热能力和相对阻力也随之发生变化。     

不同雷诺数下90°弯管内流动特性的数值研究

运用FLUENT软件中的RNGk-ε模型对不同Re下圆形截面90°弯管内空气流动进行了模拟,分析了管内压力分布、二次流动和壁面上压力系数的变化,研究了Re不同时对壁面压力系数的影响.发现在气流进入弯管段后,流场由于流体惯性和分子黏性的相互作用,各个截面上出现了对称的二次流涡对.随Re增大,流体对于管道壁面的压力增大,管内压力损失也在增大.管道壁面上的压力系数随Re的不同差别不大,Re越大,压力系数越小,并且管道外壁面变化比内壁面更加明显.湍流时压力系数沿程变化比层流明显很多,曲率的影响也要强于层流.     

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.     

Features of Women's language

Language is a means of verbal communication. People use language to communicate with each other. In the society, no two speakers are exactly alike in the way of speaking. Some differences are due to age, gender, statue and personality. Above all, gender is one of the obvious reasons. The writer of this paper tries to describe the features of women＇s language from these perspectives： pronunciation, intonation, diction, subjects, grammar and discourse. From the discussion of the features of women＇s language, more attention should be paid to language use in social context. What＇s more, the linguistic phenomena in a speaking community can be understood more thoroughly.     

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     

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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