气液相变的自聚集分析

应用分子自由程概念给出一种判别体相中活化与非活化分子的判据,基于分子自聚集理论,提出活化分子临界聚集浓度的概念,描述核心形成之前的物理图景.浓度较低时活化分子主要以单体形式存在,达到临界聚集浓度时开始聚集,但只有聚集数小于5的聚集体能够在体相中稳定存在,过剩的活化分子只能无限聚集,形成临界核心,继而产生相分离.在无外界扰动时,临界聚集浓度点对应着气-液相变的过热极限点或过冷极限点.通过定量分析聚集体浓度和聚集数的关系,确定体相处于过热(过冷)极限点时体相与新相之间的界面特性,预测体相与微小新相之间的界面张力γ,对经典理论的形核率作出合理修正.     

纤维粘连蛋白的AFM分析

利用原子力显微镜(AFM)分析了纤维粘连蛋白(FN)单分子及其聚集行为，对FN在壳聚糖膜表面聚集过程及FN/壳聚糖微胶粒形成过程进行了连续观察分析，并分析了微空间中“水膜”在FN分子及微胶粒形成及聚集过程中的作用.FN分子单体呈“V”型，其聚集体以头－尾的方式结合.     

硝酸锌与组氨酸固液反应的热动力学

用微热量计对硝酸锌与组氨酸在水中的固液反应进行了热动力学研究。通过实验和计算得出该反应的热力学参数(活化焓、活化熵及活化自由能)、速率常数和动力学参数(活化能、指前因子及反应级数)。将温度改变对该反应的影响及配合物的合成条件进行了讨论。     

绿色离子液体介质中有序分子聚集体构建

 离子液体具有很多物理、化学特性且环境友好,被广泛应用于化学、化工、材料、生物、环境等领域。评述了非质子化离子液体、质子化离子液体等作为绿色介质在构建胶束、溶致液晶、囊泡、微乳液和乳状液等有序分子聚集体方面的研究进展。简述了两亲分子和有序分子聚集体的基本概念、分类及发展,对各种离子型表面活性剂、非离子型表面活性剂及聚合物类表面活性剂在非质子化离子液体、质子化离子液体及水溶液中自组装有序分子聚集体的类型、结构、影响因素、驱动力、机制等进行对比分析,并对其应用领域和研究趋势进行展望。     

微纳液滴的凝固及熔化特性研究

金属的凝固和熔化是金属材料成形过程中的重要相变过程.当大体积的金属熔体被弥散为尺度在微米乃至纳米的微小液滴时,金属的凝固和熔化均会由于材料自身尺度的减小,而在相变过程中发生显著的变化.这一过程涉及到基础科学问题的研究、样品制备及表征技术的开发等,对金属的最终组织和使用性能,也会产生显著影响.对本研究团队近年来在微纳液滴凝固及熔化特性方面的研究进行总结,同时对该研究领域未来的发展进行展望.     

铸造速度对Al-Cu合金半固态组织影响的多尺度模拟

用多尺度模拟方法研究了半连续铸造过程与Zl201合金成分近似的5%Al-Cu合金凝固组织受铸造速度的影响。建立了温度场模型和相变模型。通过固相率的变化把温度场计算和微观组织模拟从宏观尺度和介观尺度耦合起来。将宏观尺度上计算出的稳态温度场映射到介观尺度上。利用液固相变区中原胞的平均过冷度确定半连续铸造过程中各元胞的形核,采用溶质扩散模型描述晶粒长大。针对选定对象模拟了浇铸温度为930 K,铸造速度在(1.5～3.5)mm/s时微观组织的演变。结果表明,当铸造速度在2.0 mm/s时得到的微观组织均匀、细小,模拟结果与实验结果吻合。     

蒸发与凝结现象的分子动力学研究

采用分子动力学方法研究了气液共存体系的蒸发与凝结现象,模拟验证了经典理论对界面分子碰撞流率预测的有效性,并通过对气液界面上的相变微观过程的分析统计,获得了气相分子凝结的判据,以此为依据提出了采用分子动力学方法统计凝结的新方法,模拟计算了3个不同温度下氩的凝结系数,对不同温度条件下的分子动力学模拟表明,氩的凝结系数随系统温度的升高而减小。     

表面电位对异向凝聚影响的计算机模拟

在对微细粒物料异向凝聚的动力学过程进行详细理论分析的基础上，开发了模拟异向凝聚过程及聚集体结构的程序，对聚集体形成的动力学过程及其结构等进行模拟，求得聚集体的分维数，从而更好地揭示了微细粒物料的凝聚机理及聚集体的内部结构。不同表面电位时，模拟聚集体的分维数介于１．５２￣１．７３之间。     

基于动态相变的热轧Nb-V-Ti微合金化TRIP钢组织及性能

通过单轴热压缩试验,结合扫描电镜以及X射线衍射技术,研究了动态相变前奥氏体晶粒状态对基于动态相变的热轧Nb-V-Ti微合金化TRIP钢复相组织状态及力学性能的影响.与动态相变前奥氏体晶粒为等轴状条件下相比,动态相变前奥氏体晶粒为拉长状条件下,动态相变得到的铁素体转变量较大,最终复相组织中贝氏体含量较少且团径较小,马氏体含量较少,但对残余奥氏体含量及其含碳量影响不明显.与不含微合金化元素的基于动态相变的热轧TRIP钢相比,Nb-V-Ti微合金化TRIP钢的屈服强度和抗拉强度明显提高,而延伸率有所降低.     

单液滴运动相变模型

在对汽水分离装置中液滴运动过程中的相变现象描述和物理机理解释的基础上,结合压力变化条件下静止单液滴相变模型的基础和液滴运动模型,建立了单液滴运动相变模型。该模型给出了液滴运动过程中,由于流动阻力和局部结构改变造成压力降低,打破汽液相平衡而造成液滴的快速蒸发和汽液相平衡蒸发2个阶段的机理解释和数学表述,与已有结果和理论分析结果均较符合。该模型可以用于液滴在重力分离空间、旋风和旋叶分离器、波纹板分离器等汽水分离装置中运动相变过程中的分离效率计算,衡量液滴相变对汽水分离性能的影响,指导分离装置结构的优化设计。     

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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