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目的 :描述高分子线团中特定基团的分布情况。方法 :以线团质心和第i个特定基团的质心的连线为轴线 ,以适合的半径R做一虚拟圆柱 ,从线团质心开始 ,沿轴线方向 ,以合适的步长将圆柱分成若干个小圆柱 ,统计每一小圆柱中的原子个数 ,根据小圆柱内的原子个数确定线团在该方向的边缘 ,从而确定基团的相对位置。研究所有的特定基团后 ,就可求出起分布。结果 :将该方法应用到乙烯 -苯乙烯共聚物中苯环侧基的分析中 ,结果表明苯环主要位于线团的外部 ,苯乙烯含量高时 ,线团内部的苯环含量增加。结论 :该方法可以准确描述高分子线团中特定基团的分布。该方法也可用于表征支化点的位置。
Purpose: Describe the distribution of specific groups in polymer strands. Methods: Taking the line connecting the center of mass of the line group and the centroid of the i-th specific group as an axis and taking a suitable radius R as a virtual cylinder, starting from the centroid of the line group and dividing the cylinder into several axes along the axis direction in proper steps A small cylinder, counting the number of atoms in each small cylinder, according to the number of atoms in a small cylinder to determine the direction of the line in the edge of the group, in order to determine the relative position of the group. After studying all the specific groups, we can find the distribution. Results: The method was applied to the analysis of pendant benzene groups in the ethylene-styrene copolymer. The results showed that the benzene ring was mainly located outside the coil and the content of benzene in the coil was increased when the styrene content was high. Conclusion: This method can accurately describe the distribution of specific groups in the polymer strands. This method can also be used to characterize the position of a branch point.