Reliability of an Open-source Continuous Chemical Process Simulator to Demonstrate a Complex Transesterification Reaction

Reaction mechanisms are usually simulated as a mechanistic study on simulators that require a mathematical model to be entered manually. Models that simulate reaction mechanisms are of the stochastic/deterministic or continuous/discrete nature that generates data once the variables are fixed. This is a tedious task as it requires observing the reaction mechanism – no further investigation just observe how the mechanisms behave and whether the results are accurate or not and if not then to what extent. This research tries to minimize this tediousness by simulating the reaction mechanisms for a complex reaction such as transesterification, to observe the accuracy of the simulator. It does so by simulating two different reaction mechanisms using a formulated model while observing the %conversion as a way to determine the accuracy of the model. This paper also performs an unorthodox reactor setup, in which the reactor is made to simulate Eley-rideal/ LangmuirHinshelwood mechanisms of reaction. After manipulating the parameters of the model, the results of the simulation were compared to those obtained from lab experiments for purpose of validation. A Comparison between lab and simulation experiments show that amongst the two prevalent mechanisms of reaction, the simulation of the E-R mechanism provided more accurate and realistic results than the simulation of the L-H mechanism