在统计力学理论基础上,本文提出了一个考虑氢键对自扩散系数影响的方程.这个方程为非氢键贡献部分与氢键贡献部分之积,其中自扩散系数的非氢键部分由Lennard-Jones链模型求得,而一个分子中的平均氢键数随温度和密度的变化关系使用统计缔合流体理论得到.链节之间的相互作用能量参数由粘度的关联式获得,其它四个参数则由扩散系数的实验数据获得.对7个典型的缔合流体在相当宽的温度压力范围内计算的平均相对百分误差为5.98%.
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