Model-based Design of Experiments for Polyether Production from
Bio-based 1,3-Propanediol
Abstract
Sequential model-based design of experiments (MBDOE) is used to select
operating conditions for new experiments in a batch-reactor that
produces bio-based poly(trimethylene) ether glycol (PO3G). These
Bayesian A-optimal experiments are designed to obtain improved estimates
of the 70 fundamental-model parameter estimates, while accounting for
the model structure and for data from eight previous industrial
batch-reactor runs. Settings are selected for three decision variables:
reactor temperature, initial catalyst level, and initial water
concentration. If only one new experiment is conducted, it should be run
at high temperature, with relatively high concentrations of catalyst and
initial water. When two new runs are conducted, one should use an
intermediate catalyst concentration. The effectiveness of the proposed
MBDOE approach is tested using Monte-Carlo simulations, revealing that
the selected experiments are superior compared to new experiments
selected randomly from corners of the permissible design space.