论文标题
从微观模拟中的无均匀聚合物系统的动态密度功能理论的自下而上的构造
Bottom-up construction of dynamic density functional theories for inhomogeneous polymer systems from microscopic simulations
论文作者
论文摘要
我们提出并比较不同的策略，以构建动态密度功能理论（DDFTS），以构建与微观模拟轨迹接近平衡的不均匀聚合物系统。我们专注于移动系数的系统构建$λ（r，r'）$，该$将$ r'$的单体上的热力学驱动力与位置$ r $的单体运动联系起来。由于严重的高原问题，基于绿色kubo形式主义的第一种方法被证明是不切实际的。取而代之的是，我们建议从单链动态结构因子的有效特征放松时间中提取移动系数。为了测试我们的方法，我们研究了二嵌段共聚物熔体中有序和无序的动力学。 DDFT结果与来自相应细粒模拟的数据非常吻合。
We propose and compare different strategies to construct dynamic density functional theories (DDFTs) for inhomogeneous polymer systems close to equilibrium from microscopic simulation trajectories. We focus on the systematic construction of the mobility coefficient, $Λ(r,r')$, which relates the thermodynamic driving force on monomers at position $r'$ to the motion of monomers at position $r$. A first approach based on the Green-Kubo formalism turns out to be impractical because of a severe plateau problem. Instead, we propose to extract the mobility coefficient from an effective characteristic relaxation time of the single chain dynamic structure factor. To test our approach, we study the kinetics of ordering and disordering in diblock copolymer melts. The DDFT results are in very good agreement with the data from corresponding fine-grained simulations.
