Nucleating agents are materials that enhance crystallization through their role in heterogeneous nucleation. They are frequently used to control kinetics and morphology in polymer crystallization. However, selection and design of nucleating agents is hindered by a lack of detailed, atomistic level information about the relationship between physicochemical properties and heterogeneous nucleation activity. We examined heterogeneous nucleation of n-pentacontane – a model surrogate for polyethylene – induced by graphene, and the family of 2D hexagonally coordinated nanoplatelet materials to which it belongs, using molecular dynamics simulation. High throughput computational screening was performed by systematic variation of the parameters that define the 2D nanoplatelet. Nucleation activity is characterized by induction time. These computations confirm the utility of graphene as a nucleating agent for n-pentacontane and, by extension, polyethylene. We identify a set of heuristics for the design of efficient nucleating agents. These include: epitaxial matching, material compatibility as measured by adhesive interactions, and optimal rigidity. We also observed a three-fold degeneracy in the orientation of epitaxial matches between the nucleating agent and the crystallizing organic, which increased the induction time. This study advances the prospect of high-throughput computation to build a “materials genome” of nucleating agents for polymers.

成核剂是通过其在异质成核中的作用而增强结晶的材料。它们通常用于控制聚合物结晶的动力学和形态。但是，成核剂的选择和设计由于缺乏有关理化性质与异相成核活性之间关系的详细的，原子级的信息而受到阻碍。我们检查了n的异质成核-pentacontane（一种聚乙烯的模型替代物），通过分子动力学模拟，由石墨烯及其所属的2D六角形配位纳米血小板材料家族诱导。通过定义2D纳米血小板的参数的系统变化来进行高通量计算筛选。成核活性的特征在于诱导时间。这些计算结果证实了石墨烯作为n的成核剂的效用。-戊金刚烷，以及聚乙烯。我们确定了一套用于设计高效成核剂的启发式方法。其中包括：外延匹配，通过胶粘剂相互作用测得的材料相容性和最佳刚性。我们还观察到成核剂和结晶有机物之间外延匹配方向的三倍简并性，这增加了诱导时间。这项研究为构建聚合物成核剂的“材料基因组”提供了高通量计算的前景。