粗粒高分子液体的多尺度模拟
Multiscale Modeling of Coarse-Grained Macromolecular Liquids
摘要：
第一原理多尺度建模方法，这是来自于解决的Ornstein-Zernike方程的粗粒度表示的聚合物液体。该方法是分析性的，因此是可转移的。在这里，它是适用于确定几个聚合物系统的结构，其中有不同的参数值，如分子长度，单体结构，局部灵活性，和热力学条件。当从这个过程中得到的对分布函数进行比较，从一个完整的原子模拟的结果，它显示出定量的协议。此外，多尺度过程准确地捕获大尺度和局部尺度特性，同时保持计算上的优势。
英文摘要：
A first-principle multiscale modeling approach is presented, which is derived from the solution of the Ornstein-Zernike equation for the coarse-grained representation of polymer liquids. The approach is analytical, and for this reason is transferable. It is here applied to determine the structure of several polymeric systems, which have different parameter values, such as molecular length, monomeric structure, local flexibility, and thermodynamic conditions. When the pair distribution function obtained from this procedure is compared with the results from a full atomistic simulation, it shows quantitative agreement. Moreover, the multiscale procedure accurately captures both large and local scale properties while remaining computationally advantageous.
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