文献类型：期刊文献

英文题名：Equation of state for polymer systems

作者：Liu, Honglai[1]; Hu, Ying[1]

机构：[1] Thermodynamics Research Laboratory, East China University of Science and Technology, Shanghai, 200237, China

年份：1998

卷号：150

期号：151

起止页码：667

外文期刊名：Fluid Phase Equilibria

收录：EI(收录号：1999034483867)

语种：英文

外文关键词：Association reactions - Computer simulation - Equations of state of liquids - Hydrogen bonds - Mathematical models - Molecular orientation - Molecular structure - Perturbation techniques - Phase equilibria

摘要：We developed an-equation of state for systems containing chain-like molecules. The equation consists of three contributions. As a reference, we first adopted the equation for hard-sphere-chain fluids (HSCF) derived through the r-particle cavity-correlation function of sticky hard spheres. The HSCF equation has a simple form similar to the Carnahan-Starling equation and has been satisfactorily tested by computer-simulation results for chain fluids with a wide range of chain length. Secondly, for the perturbation, we used the square-well (SW) equation. Thirdly, for molecules with specific oriented interactions such as hydrogen bonding, we introduced a contribution from chemical association (ASS). The corresponding expression for association comes naturally from the sticky model used in deriving the reference equation. The ASS term was well tested with computer-simulation results for associated molecules. The equation of state was widely tested by fitting experimental vapor-liquid equilibrium data. For liquid-liquid equilibria, we adopted a lattice model developed previously as a high-pressure limit that virtually serves as a mixing rule.