Coarse-Graining in Polymer Simulations
Coarse-Graining in Polymer Simulations
复制标题
DOI：
10.1007/978-3-540-39895-0_11
复制
发表时间：
2004
期刊：
影响因子：
--
通讯作者：
Séverine Girard;F. Müller-Plathe
中科院分区：
文献类型：
--
作者：
Séverine Girard;F. Müller-Plathe
聚合物在很宽的长度和时间尺度范围内表现出物理性质。分子模拟技术，单独地，被限制在更窄的范围内。因此，人们需要用几种不同尺度的模型来模拟聚合物，以便全面了解它们的特性。这种多尺度模拟需要在不同层次的模拟之间建立桥梁。粗粒化包括从更详细的模型中导出更简单的模型。细颗粒化是相反的过程。在这里，我们提出的方法，相互联系的量子化学，原子和介观水平。
Polymers exhibit physical properties in a broad range of length and time scales. Molecular simulation techniques, individually, are restricted to much narrower ranges. Therefore, one needs to simulate polymers with models of several different scales, in order to have a complete picture of their properties. Such multiscale simulations need bridges between the different levels of simulation. Coarse-graining consists of deriving a simpler model from a more detailed one. Fine-graining is the reverse process. Here, we present methods to interlink the quantum chemical, atomistic, and mesoscopic levels.