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

Abstract

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.

A unified polymer reaction engineering methodology for catalytic olefin polymerization: From reaction conditions and catalyst reaction performance to molecular and rheological properties for forward, reverse engineering and deconvolution applications

“…It would be important to note that thermodynamic effects should be further considered for the estimation of the actual 'sorbed' species concentration values. [24,25] This is the key for process scale-up and further modelling studies.…”

What Can Industrial Catalytic Olefin Polymerization Plants Tell Us About Reaction Kinetics? From Production Rate and Residence Time to Catalyst Reaction Performance.

“…Finally, it should be noted that when thermodynamic effects are included in the PRE model -considering the concentrations of reactants absorbed on the polymer particles around the active site and not in the bulk phase of the reactor-this method can estimate polymerization rate constants that can be scaled-up from benchto commercial-reactor scales. [5,19,20]…”