简化空穴理论状态方程在链状分子及有机溶剂液体中的应用

Simplified Hole Theory Equation of State and its Application to Chain Molecules and Organic Solvent Liquids

基于不完全晶体的热缺陷统计理论,将液体晶格中被占座席分率表示为对比温度的指数函数,推出了一个适用于聚合物,链状大分子及有机溶剂的液体状态方程。将此简化了的状态方程用于17种大分子链烃及10种常见的有机溶剂P-V-T计算,结果与实验值十分相符。与Simha和Somcynsky的空穴理论状态方程式相比较,计算大为简化且精度相当,易于应用至混合物体系。

Based on the statistical theory for the thermal defects of an imperfect crystal, the occupied site fraction in the liquid lattice is expressed as the exponential function of the reduced temperature. As a result, a simplified liquid equation of state for polymers, chain molecules and organic solvents has been proposed. The equation has been used for PVT calculations for 17 long chain hydrocarbons, and 10 commonly used organic solvents with good accuracy. Compaired with the Simha and Somcynsky hole equation of state, the equation proposed is of the same quality and much less computing effort. In summary, this equation of state can be easily extended to the description of the phase diagrams and miscibilities for polymer-polymer, polymer-chain hydrocarbon, polymer-organic solvent solutions.