Atomistic Simulation of the Structure and Mechanics of a Semicrystalline Polyether
Atomistic Simulation of the Structure and Mechanics of a Semicrystalline Polyether
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DOI：
10.1021/acs.macromol.6b00555
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发表时间：
2016-08-09
期刊：
影响因子：
5.5
通讯作者：
Rutledge, Gregory C.
中科院分区：
文献类型：
--
作者：
Lempesis, Nikolaos;in 't Veld, Pieter J.;Rutledge, Gregory C.
我们报告了使用原子模拟来研究半结晶聚（四亚甲基氧化物）（PTMO），它是热塑性聚氨酯的主要成分之一。这项工作报告了先前为聚乙烯开发的相间蒙特卡罗模型首次应用于涉及杂原子的更复杂的化学，而实验上对此知之甚少。 PTMO 晶域和非晶域之间的界面已进行详细建模，包括尾部、环和桥的平衡分布。在此过程中，建立了选择域之间相关界面的标准，并开发了一种方法来识别异质材料中能量上最有利的界面。然后通过分子动力学模拟构型的代表性样本，并描述了不同应变率下小应变的变形分析。首次报道了半结晶 PTMO 的全刚度矩阵的估计。
We report the use of atomistic simulation to study semicrystalline poly(tetramethylene oxide) (PTMO), which is one of the major components of thermoplastic polyurethanes. This work reports the first application of an Interphase Monte Carlo model previously developed for polyethylene to a more complex chemistry involving heteroatoms, about which much less is known experimentally. The interface between the crystalline and amorphous domains of PTMO has been modeled in detail, complete with the equilibrium distributions of tails, loops and bridges. In doing so, a criterion has been established for selecting the relevant interface between domains, and a methodology developed that identifies the energetically most favorable interface in a heterogeneous material. A representative sample of configurations was then simulated by molecular dynamics, and analysis of deformation to small strains at different strain rates is described. Estimation of the full stiffness matrix of semicrystalline PTMO is reported for the first time.