Hybrid Dynamic Density Functional Theory for Polymer Melts and Blends
Hybrid Dynamic Density Functional Theory for Polymer Melts and Blends
复制标题
聚合物熔体和共混物的混合动态密度泛函理论
DOI：
10.1021/ma0620464
复制
发表时间：
2006
期刊：
影响因子：
5.5
通讯作者：
T. Kawakatsu
中科院分区：
文献类型：
--
作者：
T. Honda;T. Kawakatsu
本文提出了一种用于聚合物熔体和共混物相分离过程计算机模拟的高速、精确的混合动态密度泛函理论。所提出的理论是动态自洽场（SCF）理论和含时的Ginzburg-朗道型理论与无规相位近似（GRPA）的组合。SCF理论是已知的是在弱和强偏析区域的聚合物系统的自由能的评估是准确的，虽然它有一个缺点，需要相当数量的计算成本。另一方面，GRPA理论具有比SCF理论所需计算量小得多的优点，但其适用性仅限于弱偏析区域。为了使SCF理论的准确性和GRPA理论的高性能兼容，我们在动态模拟中通过使用SCF理论每一个恒定的时间步长来调整GRPA理论的化学势。表演...
We propose a high-speed and accurate hybrid dynamic density functional theory for the computer simulations of the phase separation processes of polymer melts and blends. The proposed theory is a combination of the dynamic self-consistent-field (SCF) theory and a time-dependent Ginzburg−Landau type theory with the random phase approximation (GRPA). The SCF theory is known to be accurate in evaluating the free energy of the polymer systems in both weak and strong segregation regions although it has a disadvantage of the requirement of a considerable amount of computational cost. On the other hand, the GRPA theory has an advantage of much smaller amount of required computational cost than the SCF theory while its applicability is limited to the weak segregation region. To make the accuracy of the SCF theory and the high-performance of the GRPA theory compatible, we adjust the chemical potential of the GRPA theory by using the SCF theory every constant time steps in the dynamic simulations. The performance of...