共聚物系统的分子热力学模型(英文)

Molecular thermodynamic model for copolymer systems

在非均核硬球链流体的基础上 ,通过引入方阱势能的贡献 ,导出了实际共聚物系统的分子热力学模型 ,并建立了相应的状态方程 .建立的方程同计算机模拟结果比较 。

Using a model of heteronuclear hardsphere chain fluids as the basic principles, a molecular thermodynamic model for copolymers and theirs mixtures has been derived by introducing the Squarewell potential contribution. The corresponding equation of state has been established. The established model is tested against molecular simulation data from the literature.It is shown that proposed model could predict compressibility factors of copolymers at different conditions.