Virgin biopolymers are often brittle and therefore need the addition of plasticizers to obtain the required mechanical properties for practical applications, for example, in bags and disposable kitchen items. In this article, based on a combined experimental and modeling approach, it is shown that it is possible to rank molecules with respect to their plasticization efficiency (depression in glass transition temperature with PVT data and reduced stiffness and strength) by using molecular dynamics simulations. Starch was used as the polymeric matrix material due to its promising potential as a sustainable, eco-friendly, biobased replacement for fossil-based plastics. Three polyols (glycerol, sorbitol, and xylitol), two ethanolamines (tri- and diethanolamine), and glucose were investigated. The results indicate that molecular simulations can be used to find the optimal plasticizer among a set of candidates or to design/identify better plasticizers in a complex polymer system. Glycerol was the most efficient of the six plasticizers, explained by it forming the least amount of hydrogen bonds, having the shortest hydrogen bond lifetimes and low molecular rigidity. Hence, not only was it possible to rank plasticizers, the ranking results could also be explained by the simulations.

中文翻译：

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用原子模拟对聚合物增塑剂进行排名：PVT，机械性能以及氢键在热塑性淀粉中的作用

原始生物聚合物通常很脆，因此需要添加增塑剂以获得实际应用所需的机械性能，例如在袋子和一次性厨房用品中。在本文中，基于组合的实验和建模方法，表明可以通过使用分子动力学模拟对分子的塑化效率（通过PVT数据降低玻璃化转变温度并降低刚度和强度）进行排名。淀粉被用作聚合物基体材料，是因为它有望成为可持续，环保，生物基替代化石基塑料的潜力。研究了三种多元醇（甘油，山梨糖醇和木糖醇），两种乙醇胺（三乙醇胺和二乙醇胺）和葡萄糖。结果表明，分子模拟可用于在一组候选物中找到最佳增塑剂，或用于设计/识别复杂聚合物系统中更好的增塑剂。甘油是六种增塑剂中最有效的，这是因为甘油形成的氢键数量最少，氢键寿命最短且分子刚性较低。因此，不仅可以对增塑剂进行排名，还可以通过模拟来解释排名结果。