A Thermodynamic Simulation Package for Catalytic Polyolefin Reactors: Development and Applications

A thermodynamic simulation package is developed for the catalytic polymerization of olefins in autoclave slurry, loop slurry, gas-phase, and autoclave solution reactors. The number of components in the reactors may vary from two to six. The simulator uses the Sanchez–Lacombe theory, one of the major thermodynamic models in the polymer industry. Step-by-step instructions on how to specify the system, derive and solve the resulting nonlinear equations, and estimate the required thermodynamic properties are given. The software is used to describe ethylene/1-hexene copolymerizations with hydrogen in different reactors under industrial conditions. These simulations demonstrate why thermodynamic effects must be included in olefin polymerization models.