Fully Atomistic Molecular Dynamics Simulations of Hydroxyl-Terminated Polybutadiene with Insights into Hydroxyl Aggregation,Macromolecules

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Fully Atomistic Molecular Dynamics Simulations of Hydroxyl-Terminated Polybutadiene with Insights into Hydroxyl Aggregation
Macromolecules ( IF 5.1 ) Pub Date : 2020-03-25 , DOI: 10.1021/acs.macromol.9b02632
Garrett M. Tow ₁ , Edward J. Maginn ₁

Affiliation

A fully atomistic model designed to reproduce the molecular weight and average functionality typical of commercial hydroxyl-terminated polybutadiene (HTPB) formulations is presented. The structural and dynamical properties of HTPB were investigated utilizing molecular dynamics (MD) simulations. Spatial conformations of the HTPB chains were characterized by using the radius of gyration and end-to-end distance; HTPB chain dynamics were described by the end-to-end vector autocorrelation function. Terminal hydroxyl (OH) groups were found to associate in dynamic aggregates of various sizes. The distribution of the OH aggregate sizes and their relative stabilities were calculated. The significance of OH association in relation to curing reactions is discussed.

中文翻译：

羟基封端的聚丁二烯的完全原子分子动力学模拟及对羟基聚集的认识

提出了一个完全原子模型，该模型旨在复制典型的商业化羟基封端的聚丁二烯（HTPB）制剂的分子量和平均官能度。HTPB的结构和动力学性质利用分子动力学（MD）模拟进行了研究。HTPB链的空间构象通过回转半径和端到端距离来表征。HTPB链动力学由端到端矢量自相关函数描述。发现末端羟基（OH）基团缔合在各种尺寸的动态聚集体中。计算了OH聚集体尺寸的分布及其相对稳定性。讨论了与固化反应有关的OH缔合的重要性。

更新日期：2020-04-24

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