Calculation of the free energy of polymeric systems in terms of compositional and orientational order parameters
Calculation of the free energy of polymeric systems in terms of compositional and orientational order parameters
复制标题
根据组成和取向有序参数计算聚合物体系的自由能
DOI：
--
复制
发表时间：
2001
期刊：
影响因子：
--
通讯作者：
H. Yokoyama
中科院分区：
文献类型：
--
作者：
J. Fukuda;H. Yokoyama
本文提出了一个由组成标量序参量φ和二阶张量Qij的取向序参量计算非均相聚合物体系自由能泛函的一般框架。我们的形式是由Tang和Freed [J. Chem. Phys. 94，1572（1991）]发展的密度泛函理论的直接扩展，构象熵的贡献以梯度展开的形式给出。作为证明，我们给出了高斯链的自由能的精确表达式，直到梯度的二阶。
We present a general framework for the calculation of the free energy functional of inhomogeneous polymeric systems in terms of the compositional scalar order parameter φ and the orientational order parameters of second-rank tensor Qij. Our formalism is a straightforward extension of the density functional theory developed by Tang and Freed [J. Chem. Phys. 94, 1572 (1991)] and the contribution of the conformational entropy is given in terms of the gradient expansion. As a demonstration, we give an exact expression for the free energy of Gaussian chains up to second order in the gradients.