应用偏心因子和构形因子预测化合物的聚集活性参量

PREDICTION FOR PARAMETERS OF AGGREGATION ACTIVITY OF COMPOUNDS USING BOTH ACENTRIC FACTOR AND CONFIGURATION FACTOR

基于范德瓦耳斯流体的分子聚集模型,应用统计热力学方法导出分子聚集型状态方程。然后,应用两个特性因子一偏心因子（ω）和构形因子（ζ）预测在对比温度Tr=0.7下的化合物的聚集参数（3C＊）0。该预测数据表明,（3C＊）0。能反映物质的决定分子的聚集行为的结构特性。总的来说,这些数据对我们在基础理论研究方面是有很大意义的。

On the basis of molecular aggregation model of van der Waals fluid the equation of state (vdW) for molecular aggregation is derived by using statistical thermodynamic method. Then, by use of two characterizing factors-acentric factor (ω) and configuration factor (ζ) the aggregation parameters (3C*)0 of compounds at a reduced temperature of Tr= 0.7 are predicted in this paper. The predicted data show that (3C*)0 can represent the structure characterics of substances, determining aggregation behaviour of molecules. In general, these data will be of great value to us in our basic research.