楼上说得对，分子模拟是一个非平衡过程，但有文献报道曾用aspen模拟计算了分子蒸馏：Rate-Based Modeling Approach and Simulation for Molecular Distillation of Green Coffee Oil。
Under these circumstances there is no equilibrium between the vapour and the liquid
phases and no true equilibrium pressure of the distilling molecules in the space between
evaporator and condenser.
The proposed model comprises the following three steps:
• The creation of a property database with the main compounds of green coffee oil.
• Steady state simulation of the molecular distillation process using Aspen-Plus
• Model validation with experimental data.
"In Aspen Plus, models for molecular distillation are not available. To simplify, one can use a sequence of flash vessels to simulate the molecular distillation "
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