Polyethylene (PE) telechelics with carboxylate functional groups at both ends have been shown to assemble into hexagonal nanocrystal platelets with a height defined by their chain length in basic CsOH-solution. In this coarse grained (CG) simulation study we show how properties of the functional groups alter the aggregation and crystallization behavior of those telechelics. Systematic variation of the parameters of the CG model showed that important factors which control nanoparticle stability and structure are the PE chain length and the hydrophilicity and the steric demand of the head groups. To characterize the aggregation process we analyzed the number and size of the obtained aggregates as well as intramolecular order and intermolecular alignment of the polymer chains. By comparison of CG and atomistic simulation data, it could be shown that atomistic simulations representing different chemical systems can be emulated with specific, different CG parameter sets. Thus, the results from the (generic) CG simulation models can be used to explain the effect of different head groups and different counterions on the aggregation of PE telechelics and the order of the obtained nanocrystals.

两端带有羧酸盐官能团的聚乙烯 (PE) 遥爪已被证明可以组装成六边形纳米晶片，其高度由其在碱性 CsOH 溶液中的链长定义。在这项粗粒 (CG) 模拟研究中，我们展示了官能团的性质如何改变这些遥爪的聚集和结晶行为。CG 模型参数的系统变化表明，控制纳米颗粒稳定性和结构的重要因素是 PE 链长、亲水性和头基的空间需求。为了表征聚集过程，我们分析了获得的聚集体的数量和大小以及聚合物链的分子内顺序和分子间排列。通过CG和原子模拟数据的对比，可以证明，可以使用特定的不同 CG 参数集来模拟代表不同化学系统的原子模拟。因此，（通用）CG 模拟模型的结果可用于解释不同头基和不同反离子对 PE 遥爪聚集和所得纳米晶体顺序的影响。