Molecular modeling of polycarbonate materials: Glass transition and mechanical properties
Molecular modeling of polycarbonate materials: Glass transition and mechanical properties
复制标题
聚碳酸酯材料的分子建模：玻璃化转变和机械性能
DOI：
10.1103/physrevmaterials.1.043804
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发表时间：
2017
影响因子：
3.4
通讯作者：
J. Dzubiella
中科院分区：
文献类型：
--
作者：
K. Palczynski;A. Wilke;M. Paeschke;J. Dzubiella
将热塑性聚合物的实验可及宏观性质与其微观静态和动态性质联系起来是目标材料设计的关键要求。经典的分子动力学模拟使我们能够在微观尺度上研究分子的结构和动力学行为，而统计物理学则提供了一个将这些性质与宏观性质联系起来的框架。我们采取的第一步，建立一个自动化的工作流程的热塑性材料性能的理论预测，通过开发一个快速的方法参数化一个简单的，但令人惊讶的强大的粗粒度双酚-A聚碳酸酯模型，超越了以前的粗粒度模型，并成功地再现了热膨胀行为，玻璃化转变温度作为分子量的函数，和几个弹性性能。
Linking the experimentally accessible macroscopic properties of thermoplastic polymers to their microscopic static and dynamic properties is a key requirement for targeted material design. Classical molecular dynamics simulations enable us to study the structural and dynamic behavior of molecules on microscopic scales, and statistical physics provides a framework for relating these properties to the macroscopic properties. We take a first step toward creating an automated workflow for the theoretical prediction of thermoplastic material properties by developing an expeditious method for parameterizing a simple yet surprisingly powerful coarse-grained bisphenol-A polycarbonate model which goes beyond previous coarse-grained models and successfully reproduces the thermal expansion behavior, the glass transition temperature as a function of the molecular weight, and several elastic properties.