论文标题
通过高斯软核电势相互作用的哑铃的线性粘弹性
Linear Viscoelasticity of Dumbbells Interacting via Gaussian Soft-Core Potential
论文作者
论文摘要
在聚合物熔体中,片段之间的相互作用被认为是筛选的,并回收了理想的高斯链统计。 Rouse模型可以很好地描述未进入聚合物的线性粘弹性的实验事实被天真地认为是由于这种筛选效果。尽管各种理论模型基于筛选效果,并且认为筛选效果是合理的,但是筛选效果不能完全理论上是合理的。在这项工作中,我们通过使用简单的哑铃类型来研究筛选效果。我们对哑铃系统进行模拟,其中颗粒通过高斯软核电位相互作用。我们表明,如果哑铃的密度很高,则实际上筛选了高斯软核的相互作用,并且静态结构被理想的模型很好地描述,而没有高斯软核相互作用。我们还表明,相互作用的哑铃系统的松弛模量与非相互作用的哑铃系统大致重合。在低密度系统中,我们观察到与理想的非交互系统的偏差。例如,放松模量变得相对较宽。但是,这种系统的松弛模量可以通过高斯软核的相互作用和键将其分解为弛豫模式。粘结松弛模式可以通过有效的松弛强度和时间来成功描述。我们的结果支持幼稚地使用Rouse模型来分析未进入的聚合物熔体。
In polymer melts, the interaction between segments are considered to be screened and the ideal Gaussian chain statistics is recovered. The experimental fact that linear viscoelasticity of unentangled polymers can be well described by the Rouse model is naively considered as due to this screening effect. Although various theoretical models are based on the screening effect and the screening effect is believed to be reasonable, the screening effect cannot be fully justified on a solid theoretical basis. In this work, we study the screening effect by utilizing a simple dumbbell type model. We perform simulations for dumbbell systems in which particles interact via the Gaussian soft-core potential. We show that, if the density of dumbbells is high, the Gaussian soft-core interaction is actually screened and the static structures are well described by the ideal model without Gaussian soft-core interaction. We also show that the relaxation moduli of interacting dumbbell systems approximately coincide to those of the non-interacting dumbbell systems. In the low density systems, we observe the deviations from the ideal non-interacting systems. For example, the relaxation moduli become relatively broad. However, the relaxation moduli of such systems can be decomposed into the relaxation modes by the Gaussian soft-core interaction and the bond. The bond relaxation mode can be successfully described by a single Maxwell relaxation with effective relaxation strength and time. Our results support a naive use of the Rouse model to analyze unentangled polymer melts.