冶金热力学计算软件的开发

在冶金热力学研究中,一般会碰到很多热力学数据及其计算分析,为快速精确地进行热力学计算,利用VC＋＋语言的计算功能,研制了基于数据库信息的冶金热力学计算软件。软件数据库中存储了冶金研究中常用物质的热力学性质参数供用户使用并且该数据库可根据用户的需求进行扩充。用户可利用数据库中热力学数据进行冶金过程反应的热力学计算,得到如反应吉布斯自由能、反应热及反应平衡常数等基本热力学参数并将计算结果生成数据文件作为绘图软件的输入。     

闪速熔炼中微量元素气相形态的热力学分析

在重新筛选有关热力学数据的基础上，选择了Ａｓ，Ｓｂ，Ｂｉ气相物质的热力学数据。结合冶金数据库的热力学计算功能，计算了在铜闪速熔炼条件下各微量元素气相物质的平衡分压，确定了气相中微量元素的主要存在形态为Ｍ，Ｍ２，ＭＳ和ＭＯ（Ｍ＝Ａｓ，Ｓｂ，Ｂｉ）。     

冶金热力学数据库应用系统的物质热力学性质程序(简称THERDYN程序)

本文对热力学数据库应用系统的一种THERDYN程序从设计到框图都进行了详细的论述。 阐述了本程序在应用程序系统中的地位及本程序在热力学计算中的功能。本程序提供了2200种物质及化合物的热力学性质的计算。     

钢铁冶金用微型动态热力学数据库

本文着重介绍如何利用计算机代替人工进行一些常规的热力学计算。初步在微型机上建立了一个适用于钢铁冶金专业的微型动态热力学数据库,由少量的基本数据出发,计算某个反应在任一给定温度下的自由能改变值及化学平衡常数;计算当反应物和生成物温度相同或不同时化学反应的热效应,并将各物质的各种热力学函数每隔100k 的值列表。将繁琐的计算同查阅各物质热力学数据的工作交给计算机完成.     

无机物及化学反应热力学计算软件

在建成的无机热力学数据库和水溶液热力学数据库的基础上，利用ＦｏｘＰｒｏ数据库管理系统的数据检索和查询功能以及Ｃ＋＋语言的计算功能，编制了一套热力学计算软件．该程序可完成任何温度下气、固体和水溶液中离子、分子和化学反应（电极反应）的热力学计算等．程序可自动检索库中的数据，用户可通过键盘输入缺少的数据或修改已有数据，可自动配平化学反应（电极反应）方程式，可自动生成水溶液中分子的电离反应．程序设计简单，代码少，运算速度快，计算结果准确，通用性较好．     

硝基苯胺异构体的高效液相色谱过量热力学

在流动相为80%甲醇溶液、流速为0.9 mL/min;紫外检测器波长是250 nm的条件下,用高效液相色谱测定了邻硝基苯胺、间硝基苯胺、对硝基苯胺在柱温分别为25℃、35℃、45℃时的保留时间。研究发现:在相同的色谱条件下,三者的洗脱难度是邻硝基苯胺>间硝基苯胺>对硝基苯胺。用lnk′对1/T作图得到的曲线线性关系良好,相关系数接近1,并依此计算了3种物质的过量热力学焓变△H*和过量热力学熵变△S*等热力学参数,并加以比较,从而提出△H*和△S*分别是研究药品定量构效关系和药品生化过程的重要参数之一。     

“H2O—HNO3”体系P—X方程的应用

本文根据H2O－HNO3体系的P－X方程计算了该体系各组分的活度系数，偏摩尔热力学量△Gi、△Hi、△Si以及体系的△G、△H、△S和相对挥发度αλB，可以看出：当X＜0．001时，H2O能较好的遵守乌尔定律，HNO3也能较好的遵守亨利定律。同时也发现，Xp-min≠Xa-1(Pmin与Pa-1相差很小），这可能是模型于粗糙引起的，也可能是客观事实，需要用实验进一步验证，另外对H2O－HNO3体系的偏摩尔热力学量△Gi、△Hi、△Si以及体系的△G、△H、△S的计算也为我们提供了大量的信息。     

冶金热力学数据库应用系统的系统构成

本文从冶金热力学数据库应用系统如何在M—150计算机上实现的角度,介绍它的机器环境和系统构成。它由四部分构成: 1.数据库:存贮有399种二元系合金和2211种化合物(或元素)的热力学数据。 2.数据管理系统:主要完成对数据库中所有数据检索、修改、插入、删除等任务。 3.应用程序库:由七个复杂的计算程序组成,完成化学平衡体系的热力学性质的计算。 4.监控系统:协调整个系统,使之正常工作。     

1-氨基乙叉-1,1-二膦酸离解作用的研究

用pH电位法研究了AEDP的五级离解常数，计算了离解过程的热力学参数△G^0、△H^0、△S^0。同时对AEDP与金属离子的螯合能力进行了研究。     

基于Ti-Nb-Zr三元系合金的相图优化

利用Pandat软件优化和计算了Ti-Nb-Zr三元系相图。采用SGTE(scientific group thermodata Europe)数据库中的表达式描述纯组元的吉布斯能,选取置换溶体模型和双亚点阵模型来描述液相和固溶体相。利用Pandat软件的PanOptimizer模块并结合文献中相平衡和热力学性质的实验数据,重新评估了Ti-Nb和Ti-Zr二元系的热力学参数以改善Ti-Nb-Zr三元系的热力学描述。利用优化得到的热力学参数进行相平衡和热力学性质的计算,计算结果与文献实验结果吻合较好,该结果对Ti-Nb-Zr三元系生物医学材料的开发有重要的指导意义。     

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.     

An Analysis of Catherine＇s Character——Wuthering Heights

Wuthering Heights, Emily Bronte＇s only novel, was published in December of 1847 under the pseudonym Ellis Bell. The book did not gain immediate success, but it is now thought one of the finest novels in the English language. Catherine is the key character of this masterpiece, because everybody and everything center on her though she had a short life. We can understand this masterpiece better if we know Catherine well.     

Lower Paleozoic oil relationships within Williston Basin, Canada

The Williston Basin is a significant petroleum province, containing oil production zones that include the Middle Cambrian to Lower Ordovician, Upper Ordovician, Middle Devonian, Upper Devonian and Mississippian and within the Jurassic and Cretaceous. The oils of the Williston Basin exhibit a wide range of geochemical characteristics defined as "oil families", although the geochemical signature of the Cambrian Deadwood Formation and Lower Ordovician Winnipeg reservoired oils does not match any "oil family". Despite their close stratigraphic proximity, it is evident that the oils of the Lower Palaeozoic within the Williston Basin are distinct. This suggests the presence of a new "oil family" within the Williston Basin. Diagnostic geochemical signatures occur in the gasoline range chromatograms, within saturate fraction gas chromatograms and biomarker fingerprints. However, some of the established criteria and cross-plots that are currently used to segregate oils into distinct genetic families within the basin do not always meet with success, particularly when applied to the Lower Palaeozoic oils of the Deadwood and Winnipeg Formation.     

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     

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