原子结构化学

Keywords Nanocrystalline;Analytic embedded-atom method;Molecular dynamics;Microstructure;Grain boundary;Mechanical properties

Article From 湖南大学；材料物理与化学硕士论文 2004年度纳米晶体；分析型嵌入原子方法；分子动力学；微观结构；晶界；力学性能

Structure and composition analysis of experiments: it is to determine the chemical composition of substances or compounds of the atoms or atomic group of the spatial structure of an experiment.

结构及成分分析实验：它是测定物质的化学组分或化合物的原子或原子团的空间结构的一种实验。

The above results were interpreted by the calucation of CNDO/2 method of quantum chemistry. The effection of a collector-accelerating-agent mixed with a just main-collector was better than that of two collectors mixed. The structure of collector-accelerating-agent is described:① a carbonic chain or ring compound with a polar-radical,② a larger positive electric centre in this polar-radical〓 was the compound with many coordination atomics.

量子化学CNDO/2方法计算验证了上述结果，并且得到如下结论：选择有效的捕收促进剂与适当捕收剂混用，比用两种捕收剂混用更有效；并总结出捕收促进剂的结构特点为：①带一个极性基团，有足够疏水性的碳链、环化合物；②极性基因中有一个较大的正电荷中心；③极性基因中最好有多个能参与配位的极性原子。

On the basis of crystal structure and crystal chemistry theory,according to the crystal cell parameters,the atomic arrangement of calcite,etc.

从晶体化学、晶体结构的角度，根据方解石的晶胞参数、晶体内原子排列的特点等，提出了方解石最小颗粒的假设。

CFCs are made up of carbon, chlorine and fluorine atoms and there are a number of different types.

氯氟烃是由碳、氯和氟原子构成的具有不同结构的一类化学物质。

Moreover, the inner cone has the characteristic of Lewis basis with high electron density because of the lone-pair electrons of oxygen atoms stretching towards it and can form inclusive compounds with varied compounds. The special structure of CD is very important to separate and analyze enantiomers, which has become the most important mainbody of super-molecular chemistry and greatly improved the developments of bioscience and pharmaceutical chemistry.

环上具有多羟基，具有亲水性。O原子的孤对电子朝向内腔，使内腔具有高的电子密度，具有Lewis碱的特征，能和多种化合物形成包合物，这种结构因素在手性识别上起作用，目前它已经发展成为超分子化学最重要的主体，对促进生命科学和药物科学的发展具有重大意义。

On the basis of the molecular branching index of Randic,by adding Pauling molecular electronegative,a new molecular topological index was proposed and used to correlate between the chemical structures of haloalkane s and their boiling point at normal pressure.

在Rand ic提出的分子支化度指数的基础上，引进了卤原子的电负性，提出了一种新的拓扑指数，并对饱和卤代烃在常压下的沸点与化学结构之间的关系进行研究，建立了回归方程，相关系数达到0.995，预测值与实验值基本吻合

Structure and composition analysis of the experiment: it is the determination of the chemical composition or compound of atoms or atomic group of an experimental space structure.

结构及成分分析实验：它是测定物质的化学组分或化合物的原子或原子团的空间结构的一种实验。

There are three categories of maturity indicators of organic matter in current petroleum industry to evaluate the degree of thermal evolution for source rocks, including: 1 optical indicators, i.e., vitrinite reflectance, bitumen reflectance, sporopollen color and thermal alteration index, conodont color alteration index, and reflectance of fossil fragments; 2 chemical indicators, i.e., the maximum temperature in pyrolysis of organic matter, methyl phenanthrene indicator, the atomic ratio of H/C, carbon isotope indicator, and biomarker indicators; 3 indicators of spectroscopy, i.e., the free radical concentration of kerogen, the average structural scale of aromatic nucleus of kerogen, and the laser-Raman spectrum of organic carbon.

摘 要：当前常用的有机质成熟度指标包括3大类：1 光学指标，包括镜质体反射率、沥青反射率、孢粉颜色、热变指数(thermal alteration index， TAI)、牙形石色变指数(color alteration index， CAI)和生物碎屑反射率；2 化学指标，包括有机质最大热解峰温度、甲基菲指数(methyl phenanthrene indicator， MPI)、H/C原子比值、碳同位素指标和生物标志物指标；3 谱学指标，包括干酪根的自由基浓度、干酪根芳核平均结构尺寸和有机碳激光拉曼光谱。

This article is the third one of a series of reports on the automatio analysis of the Stereochemistry of protein.

这是关于蛋白质分子立体化学自动分析方法报道的第三篇，介绍自动分析原子环境的方法和应用于胰岛素结构所得到的一些结果。

Breath, muscle contraction of the buttocks; arch body, as far as possible to hold his head, right leg straight towards the ceiling (peg-leg knee in order to avoid muscle tension).

呼气，收缩臀部肌肉；拱起身体，尽量抬起头来，右腿伸直朝向天花板（膝微屈，以避免肌肉紧张）。

The cost of moving grain food products was unchanged from May, but year over year are up 8%.

粮食产品的运输费用与5月份相比没有变化，但却比去年同期高8％。