微波场对物质作用的特殊效应，使微波强化精馏及反应精馏技术在化工分离领域中蕴藏着巨大的潜在应用价值，如何揭示微波场对汽液相平衡及传质过程的作用机理是亟待解决的关键理论问题。本项目采用基于统计热力学原理的Monte Carlo方法和非平衡态分子动力学方法，通过引入电磁场对分子的极化转动作用，运用分子模拟的手段分别构建微波场作用下汽液相平衡和气液传质过程的理论模型并进行求解，设计相应的微波辐射汽液相平衡及气液传质效率测试实验完成模型验证，进而利用模型系统地研究体系相对挥发度差异、介电性质差异和微波场强密度的变化对于微波场作用下汽液相平衡及气液相传质过程的影响规律及强化机理，从而构建出描述微波场作用下汽液相平衡及传质过程的基本理论体系。本项目研究有助于深化微波场对分子作用机理的认识，丰富和扩展微波强化技术的应用领域，为微波强化精馏以及反应精馏技术的应用提供理论依据和指导。

The distillation/reactive distillation technology intensified by microwave irradiation has the vast reservoir of potential application in the field of chemical separation, due to the special effects of the microwave irradiation on the role of substance. The process of vapor-liquid phase equilibria and mass transfer in the microwave field is the key issue. In this project, intends to adopt the Monte Carlo method based on the priciples of statistical thermodynamics and nonequilibrium molecular dynamics method, introducing the effect of electromagnetic field on the molecular polarization rotation, the theoretical models for the effects of microwave field on vapor-liquid equilibria and mass transfer are constructed by using molecular simulation method. The experiments of vapor-liquid phase equilibrium and distillation separation in the microwave field are executed respectively to validate the two models. Further, the influences of the difference degree of the relative volatility and dielectric properties and the power density of microwave irradiation on the vapor-liquid equilibria and mass transfer are systematically investigated to analysis the effects law and strengthening mechanism. Consequently, the basic theory system in describing the role of microwave field on the vapor-liquid equilibria and mass transfer are build. This project will help to deepen the understanding of the mechanism of the effect of microwave field on molecular, enrich and extend the application field of microwave strengthening technology, which has theoretical value and practical significance on the application of distillation/reactive distillation processes intensified by microwave irradiation.