Fe/Cr(001)超晶格层间耦合和自旋极化的第一性原理计算

采用基于密度泛函理论的平面波赝势法对Fe／Cr（001）起晶格的层间耦合和自旋极化进行了系统地研究．结果表明：理想Fe／Cr超晶格的层间耦合随反铁磁Cr层层数的增加呈短周期性振荡；在较稳定的结构中，整个Cr层都以较大的磁矩被极化，且极化程度受铁磁层原子数的影响较大．     

SPM的数学基础及其在脑功能成像研究中的应用

探讨SPM的数学基础,给出了SPM中利用一般线性模型(General LinearModel,GLM)构建统计参数图的方法;为了适应处理功能磁共振成像(functionalMagnetic Resonance Imaging,fMR I)数据的需要,对一般线性模型做了扩展,推导出扩展的GLM的检验统计量和自由度.最后将扩展的一般线性模型应用于一个具体的fMR I实验,说明了方法的有效性.     

Modal extension rule

Modal logics are good candidates for a formal theory of agents. The efficiency of reasoning method in modal logics is very important, because it determines whether or not the reasoning method can be widely used in systems based on agent. In this paper, we modify the extension rule theorem proving method we presented before, and then apply it to P-logic that is translated from modal logic by functional transformation. At last, we give the proof of its soundness and completeness.     

密度泛函理论研究琥珀酰苯胺和联丁二酰亚胺

通过HF/3- 2 1G从头计算求得琥珀酰苯胺 (PHSIM)和联丁二酰亚胺(BSIM )的内旋转位能曲线 ,在密度泛函理论B3LYP/6 - 31G 水平对能量极小点所对应的稳定构型进行全优化 ,并作集居数分析、自然键轨道分析和简正振动分析 ,获得它们的几何构型、电子结构、红外光谱和热力学性质。结果表明 ,PHSIM和BSIM均以非平面构型存在 ,前者分子中五员环和六员环之间的夹角约为 4 3°;后者的 2个五员环平面相互垂直。它们分子中羰基伸缩振动带均分裂为 2个 ,在PHSIM中为 1 74 0cm-1 、1 795cm-1 ,而在BSIM中为 1 773cm-1 、1 80 2cm-1 ,且低频带的振动强度远大于高频带。由振动频率计算了标题物在 2 98～ 80 0K温度范围的热力学函数 ,通过原子化反应由B3LYP能量估算了它们的标准生成热     

碳纤维表面特性对反硝化菌固着化的影响

通过对比反硝化菌在不同基体碳纤维表面的固着化及碳纤维表面含氧官能团对菌种的固着化实验,研究了碳纤维(基体、比表面积、循环利用性等)特性,尤其表面含氧官能团对反硝化菌固着化的影响。实验结果表明,反硝化菌在PAN基碳纤维上的平均挂膜厚度明显高于沥青基和粘胶基碳纤维。碳纤维表面适量的含氧官能团有助于较多、较牢固地固着反硝化菌。对三种PAN基碳纤维的XPS谱图分析表明碳纤维表面含氧官能团—O—CO对反硝化菌的固着化影响较大,当碳纤维表面含氧官能团—O—CO中碳原子占表面碳原子总量的3%左右时反硝化菌固着化效果较佳。经过比较表明PAN基碳纤维是一种生物相容性好、固着化程度高、再生能力强、耐微生物分解及化学腐蚀的优异的新型反硝化菌固着化载体。     

S2Cl2异构体最大硬度原理的密度泛函理论研究

在LDA／NL水平研究了最大硬度原理(MHP)在S2C12分子旋转异构化过程中的真实性。报告了S2C12分子在键的旋转异构化过程形成的各种异构体分子的硬度、化学势和总能量的计算值，并由此得出重要结论：①在分子旋转异构化过程中，硬度最大的分子能量最小，而硬度最小的分子能量最大，用计算的硬度表征S2Cl2异构体的稳定性与计算的总能量表征S2C12异构体的稳定性相当吻合，从而使最大硬度原理被进一步证实。②虽然化学势不宜表征异构体的稳定性，但是恒定的化学势是最大硬度原理成立的重要条件。     

浅谈汉语的英文字母化

汉语的英文字母化指的是在汉语中夹杂英文音符或字符的一种新的语言现象。这种现象是以改革开放的形势之下人民大众传统观念的改变为前提的。汉语的英文字母词有缩写词、转借词、原词三种,现今,它以其简单明了、风趣幽默、活用趋同的特性逐渐被大众所接受并成为了一种趋势。作为语言工作者,我们应该从整顿和限制两个方面着手对其进行规范,为汉语的健康发展提供条件。     

Microstructure and functional morphology of the Early Cambrian problematical fossil Rhombocorniculum

Rhombocorniculum cancellatum from the Lower Cambrian of southern Shaanxi Province (South China) is represented by the dextral and sinistral tooth-like sclerites (both in nearly equal numbers), indicating that the body plan of the organism with these sclerites probably was bilaterian. The main feature of the microstructure of the sclerites is the presence of longitudinally arranged, mutually contiguous hollow tubules, the shared walls consisting of microcrystalline apatite. In transverse cross sections, the sclerite wall mainly exhibits a spongy structure, with pore size decreasing adapically. Functional morphological analysis indicates that the sclerites serve as a defensive rather than a grasping function.     

Nd isotopic characteristics of Proterozoic metasedimentary rocks and constraints on their provenance in the eastern segment of Central Tianshan Belt, Xinjiang

Sm-Nd isotopic characteristics, εNd(t) values and Nd model ages (TDM) of Proterozoic metasedimentary rocks in the eastern segment of Central Tianshan Belt (ESCTB), Xinjiang, are used to constrain the sedimentary provenance as well as to evaluate their tectonic implications. εNd(t) and TDM values of these samples range from -4.00 to +6.36 and from 1.29 to 2.29 Ga, respectively. These feature values are distinguished from those of Archean Tarim Craton. Their average εNd(t) values of the Weiya, the Kumishi and the south to the Dikar samples are -2.46, +2.06 and +1.37, respectively. Nd model ages of the Weiya samples vary between 1.86 and 2.29 Ga, but those of the Kumishi and the south to the Dikar samples show a significant concentration at 1.6～1.9 Ga and the youngest Nd model age is 1.29 Ga. Those Nd isotopic characteristics suggest that these metasedimentary rocks could be derived from a significant proportion of Paleoproterozoic crustal source and a participation of young arc materials, rather than Archean Tarim Craton. Furthermore, the data also indicate that these two sources were paleogeographically separated. Thus we can deduce that the Kumishi and the south to the Dikar metasedimentary rocks were formed proximal to the arc side of the back-arc basin, but the Weiya metasedimentary rocks were closer to the continental side of the back-arc basin.     

功能型丙烯酸乳液的合成及其性能

以一种阴离子表面活性剂与辛烷基酚聚氧乙烯醚为复合乳化剂，在基体配方中加入多种功能单体，采用半连续滴加方法制备了室温自交联型丙烯酸乳液，讨论了功能单体丙烯酸含量、单体滴加时间对丙烯酸乳液的流变性能、乳胶膜的交联度及耐水性的影响。结果表明：随着丙烯酸含量增加，其乳液粘度上升，乳胶膜交联度增加、吸水率先下降后上升；增加单体滴加时间，可使乳胶粒平均粒径变小，分布变窄，相应生成的乳液粘度变小，同时其乳胶膜交联度上升，吸水率下降。