Dynamical Theory of Segmental Relaxation and Emergent Elasticity in Supercooled Polymer Melts
Dynamical Theory of Segmental Relaxation and Emergent Elasticity in Supercooled Polymer Melts
复制标题
过冷聚合物熔体中段松弛和涌现弹性的动力学理论
DOI：
--
复制
发表时间：
2015
期刊：
影响因子：
--
通讯作者：
K. Schweizer
中科院分区：
文献类型：
--
作者：
Stephen Mirigian;K. Schweizer
我们基于将链映射到断开和非互穿的库恩尺寸球体，将过冷分子液体动力学的力级弹性集体非线性朗之万方程理论推广到聚合物熔体。这允许第一原理，即无需对各种分子量范围内化学多样化的范德华聚合物的温度依赖性平均链段弛豫时间进行可调整的参数计算。尽管映射很简单，但该理论在先验预测某些高分子量聚合物的玻璃化转变温度 (Tg)、动态脆性和 α-弛豫时间的完全温度依赖性方面做得很好，并且由于主链刚度的分子量依赖性而导致 Tg 的链长依赖性。极简模型没有捕捉到某些长链聚合物的异常低和高的脆性，这些聚合物不是范德华分子液体的典型特征。这似乎可能是由于 sim...
We generalize the force-level Elastically Collective Nonlinear Langevin Equation theory of supercooled molecular liquid dynamics to polymer melts based on mapping chains to disconnected and noninterpenetrating Kuhn-sized spheres. This allows first-principles, no adjustable parameter calculations to be performed for the temperature-dependent mean segmental relaxation time of chemically diverse van der Waals polymers over a wide range of molecular weights. Despite the simplicity of the mapping, the theory does a good job of a priori predicting the glass transition temperature (Tg), the dynamic fragility, and full temperature dependence of the α-relaxation time for some high molecular weight polymers and the chain length dependence of Tg as the consequence of the molecular weight dependence of backbone stiffness. The minimalist model does not capture the unusually low and high fragilities of certain long chain polymers which are not typical of van der Waals molecular liquids. This seems likely due to the sim...
DOI：
10.1103/physreve.86.041507
发表时间：
2012-04
期刊：
Physical review. E, Statistical, nonlinear, and soft matter physics
影响因子：
--
作者：
B. Schmidtke;N. Petzold;R. Kahlau;M. Hofmann;E. Rössler
通讯作者：
B. Schmidtke;N. Petzold;R. Kahlau;M. Hofmann;E. Rössler
分子玻璃形成体动态磁化率的演变：光散射、介电谱和核磁共振的结果
DOI：
10.1063/1.4770055
发表时间：
2013
期刊：
The Journal of chemical physics
影响因子：
--
作者：
N. Petzold;B. Schmidtke;R. Kahlau;D. Bock;R. Meier;B. Micko;D. Kruk;E.A. Rössler
通讯作者：
E.A. Rössler