Max-Planck-Institut für Polymerforschung, Ackermannweg 10, 55128 Mainz, Germany.
Phys Chem Chem Phys. 2011 Jun 14;13(22):10412-20. doi: 10.1039/c1cp20247b. Epub 2011 Apr 5.
Many physical phenomena and properties of soft matter systems are characterized by an interplay of interactions and processes that span a wide range of length- and time scales. Computer simulation approaches require models, which cover these scales. These are typically multiscale models that combine and link different levels of resolution. In order to reach mesoscopic time- and length scales, necessary to access material properties, coarse-grained models are developed. They are based on microscopic, atomistic descriptions of systems and represent these systems on a coarser, mesoscopic level. While the connection between length scales can be established immediately, the link between the different time scales that takes into account the faster dynamics of the coarser system cannot be obtained directly. In this perspective paper we discuss methods that link the time scales in structure based multiscale models. Concepts which try to rigorously map dynamics of related models are limited to simple model systems, while the challenge in soft matter systems is the multitude of fluctuating energy barriers of comparable height. More pragmatic methods to match time scales are applied successfully to quantitatively understand and predict dynamics of one-component soft matter systems. However, there are still open questions. We point out that the link between the dynamics on different resolution levels can be affected by slight changes of the system, as for different tacticities. Furthermore, in two-component systems the dynamics of the host polymer and of additives are accelerated very differently.
许多软物质系统的物理现象和特性的特点是相互作用和过程的相互作用,这些相互作用和过程跨越了广泛的长度和时间尺度。计算机模拟方法需要覆盖这些尺度的模型。这些模型通常是多尺度模型,它们结合和链接不同的分辨率水平。为了达到需要访问材料性能的介观时间和长度尺度,开发了粗粒模型。它们基于系统的微观、原子描述,并在更粗的介观水平上表示这些系统。虽然可以立即建立长度尺度之间的连接,但考虑到较粗系统更快动力学的不同时间尺度之间的连接不能直接获得。在这篇观点文章中,我们讨论了连接基于结构的多尺度模型中时间尺度的方法。试图严格映射相关模型动力学的概念仅限于简单的模型系统,而软物质系统的挑战在于存在大量高度可比的波动能垒。更实用的匹配时间尺度的方法成功地应用于定量理解和预测单组分软物质系统的动力学。然而,仍有一些悬而未决的问题。我们指出,不同分辨率水平上的动力学之间的联系可能会受到系统细微变化的影响,例如不同的立构规整性。此外,在双组分系统中,主链聚合物和添加剂的动力学加速非常不同。