Through calculation of the crystal cell number, atomicity and the external atomicity in (001) crystal plane of different granularities, the characteristics of nano-structure parameter is obtained and analyzed combined with the sample relations between them and the specificities.
同时,通过有关纳米级蒙脱石颗粒所含的晶胞数、原子数、以及平行(001)面的表面原子数的计算,得到了相关蒙脱石纳米结构参数的表征,并结合纳米微粒的特性对其进行了简要的分析。
This paper studied the effects of the number of chlorines in disinfection by products (DBPs)on their molecular descriptors,including LogP,lowest molecular orbital energy(LUMO),highest molecular orbital energy(HOMO),HOMO LUMO( ΔE )and dipole moment.
分析消毒副产物中氯原子数对分子描述符 ,辛醇 /水分配系数 L og P、最低空轨道能量 L UMO、前线轨道能量 HOMO、HO-MO- L UMO(ΔE)以及偶极矩的影响 。
WT5BZ]Determine the qualitative relation on the carbon atomic number of normal Alkane and physics chemistry properties;by topological index estimate the parameter of physics chemistry directly by carbon atomic number;offer easy method of qualitative analysis at samo time.
应用拓扑指数法 ,确定了正构烷烃的碳原子数与物性的定量关系 ,可从碳原子数直接预测物化参数 ,同时为定性分析提供了一种简便方