Glauber和Kawasaki动力学下正方格子上伊辛模型居里温度的蒙特卡罗计算

利用蒙特卡罗方法研究正方格子上的伊辛模型的相变问题．讨论了不同翻转方式(随机翻转和顺序翻转)以及不同动力学规则(Glauber动力学和Kawasaki动力学)对正方格子上的伊辛模型的居里温度Tc的影响．结果表明，当Glauber动力学占主要地位时，在两种翻转方式下都可以计算出居里温度Tc的值，当Kawasaki动力学占主要地位时，只能用随机翻转的方法获得居里温度Tc．     

DGPVT软件包的开发及应用

介绍了针对油藏流体及其注气体系的相态及物性的预测而开发的DGPVT软件包功能、模型及特点。基于实验数据对DGPVT软件包的预测准确性进行了检验,并与石油界知名的商用油气相态及物性计算软件包STATPACK进行了比较。     

用焓法有限元解相变问题的离散化方法

为了消除应用焓法进行含有相变的有限元传热计算结果呈台阶形的现象,本文作者提出“焓计算单元”和“固相分数”的概念,并将几种一维有限元实施方案的计算结果与精确解对比,说明采用所提出的概念,可以使有限元计算得出更为合理的结果。     

SAG法合成钛酸铅纳米晶粒的工艺和结构研究

ＳＡＧ法合成钛酸铅纳米晶粒的工艺和结构研究李永祥刘泽吴冲若（东南大学电子工程系,南京２１００９６）ＰｂＴｉＯ３是应用广泛的铁电和光电材料之－,研究ＰｂＴｉＯ３纳米晶粒的合成技术和电学性能对基础研究和新型复合功能材料研究都有重要意义．作者曾采用Ｓｏｌ...     

Effect of calcium ions on the secondary structures of photosystemⅡ and its relations with photoinhibition

Calcium ions play an important role in the oxygen_evolving process of photosystem Ⅱ as demonstrated in many experiments. The changes of the secondary structures of PS Ⅱ induced by the depletion of Ca 2+ were reported. The results indicated that the removal of Ca 2+ led to the transition of α helix to turns and sheet structures. While Ca 2+ was re_added to the media, only the structures changed to turns could be recovered. The protein conformational changes of PS Ⅱ during the donor side photoinhibition induced by the depletion of Ca 2+ were also studied. This showed that the protein conformational changes differed between the control and Ca 2+ _depleted samples in a short period of illumination (within 10 min). However, the changes became similar when the illumination time was increased.     

Bio-rational design of photosystem Ⅱ inhibitors (Ⅰ)──Molecular modeling of cyanoacrylates and ureas in photosystem Ⅱ D1 protein of Pisum sativum

Molecular modeling of cyanoacrylates and ureas with D1 protein of Pisum sativum have been presented. Studies show that these two kinds of inhibitors occupy the similar region in the D1 protein. Cyanoacrylates have more binding sites than ureas, thus they have higher activities.     

扩展Hubbard模型的玻色化

在连续化极限情况下把量子一维格点扩展Ｈｕｂｂａｒｄ模型变换为连续的费米场．应用玻色化方法和ｓｉｎｅ－Ｇｏｒｄｏｎ模型的相图讨论了量子一维扩展Ｈｕｂｂａｒｄ模型的临界现象．当模型的相互作用发生变化时,扩展Ｈｕｂｂａｒｄ模型会历经四个不同的相,并在相区分界线处存在不同类型的相变．和以前扩展Ｈｕｂｂａｒｄ模型相图比较,发现用玻色化方法得到的相图给出模型描述更详尽．     

KCaF3结构相变的分子动力学模拟

基于无调节参数的Ｇｏｒｄｏｎ－Ｋｉｍ势和一种检测离子运动的新技术,以ＫＣａＦ３的分子动力学模拟结果为例,对钙钛矿ＡＢＸ３的离子分子固体的结构相变作了探讨．包括对阱势、折叠结构、能垒、超离子态、稳定性骨架和离子分子集团ＢＸ６的“尺寸”和“形状”．以期对离子分子固体的结构相变有一个基本了解．