Institute of Physics, Academy of Sciences of the Czech Republic, Cukrovarnická 10, 162 00 Praha 6, Czech Republic.
J Chem Phys. 2011 Mar 21;134(11):114904. doi: 10.1063/1.3571457.
Kinetic equations describing temporal evolution of the size distribution of crystalline nuclei of folded chain polyethylene on active centers are solved numerically. Basic characteristics of nucleation processes (the total number of supercritical nuclei and the size distribution of nuclei) are determined and compared with the experimental data. It is shown that even though the total number of supercritical nuclei coincides with the experimental data, the size distribution prediction fails. This is caused by the fact that the total number of nuclei (usually used in analysis of the experimental data), in contrast to the size distribution of nuclei, represents an integral quantity. Using the experimental data of the steady state size distribution of nuclei enables us to determine thermodynamic parameters (especially interfacial energies) of the studied system more precisely and consequently to correct kinetic parameters to get coincidence of kinetic model with the experimental data in both, the total number of supercritical nuclei and also the size distribution of nuclei.
动力学方程描述了折叠链聚乙烯晶核大小分布在活性中心上的时间演化，这些方程被数值求解。核化过程的基本特征（超临界核的总数和核的大小分布）被确定，并与实验数据进行比较。结果表明，尽管超临界核的总数与实验数据相符，但核的大小分布预测却失败了。这是因为核的总数（通常用于分析实验数据）与核的大小分布相反，代表一个整体数量。利用核的稳态大小分布的实验数据，我们能够更精确地确定研究体系的热力学参数（特别是界面能），从而修正动力学参数，使动力学模型与实验数据在超临界核总数和核的大小分布上达到一致。
