A complementarity-based vapor-liquid equilibrium formulation for equation-oriented simulation and optimization

Vapor-liquid equilibrium (VLE) is a cornerstone of computer-aided process engineering (CAPE). Embedded within process system models, VLE calculations are inherently procedural with non-smooth behavior that frequently requires discrete decisions. Traditionally, these features resist the incorporation of VLE within efficient, large-scale equation-oriented (EO) process simulation and optimization strategies. On the other hand, recent reformulation of VLE models through the incorporation of complementarity constraints has broadened its scope to deal seamlessly with phase transitions and even supercritical excursions in process simulation and optimization. In this study, we extend these VLE complementarity models to EO frameworks where procedural thermodynamic property libraries are still required. Here we develop an efficient, non-intrusive, and intuitive square-flash equation system that has been implemented within the IDAES Integrated Platform (IDAES-IP). The effectiveness of this modular approach is demonstrated on case studies for non-ideal flash calculations and distillation optimization, with disappearing phases and supercritical transitions.

Automated summary

Vapor-liquid equilibrium (VLE) is a fundamental concept in computer-aided process engineering. Recent advancements in incorporating complementarity constraints have allowed VLE models to seamlessly handle phase transitions and supercritical processes. This study extends these models to equation-oriented frameworks and develops an efficient square-flash equation system implemented within the IDAES Integrated Platform.