Development of advanced hybrid computational model for description of molecular separation in liquid phase via polymeric membranes

Abstract

Separation of molecules using membranes has been computationally studied in this work for understanding the separation process and also assessment of integrating machine learning (ML) techniques to computational fluid dynamics (CFD) techniques. We initially performed CFD computations to simulate mass transfer in a membrane-based molecular separation system, and then exported the mass transfer data for training ML models. Indeed, a hybrid model was developed and employed for membrane process in separating a solute from a solution. We have modeled a data set containing more than 14 thousand data rows, which has two inputs r (m) and z (m) and single response, i.e., C (mol/m3) that is solute’ content in the solution. Decision tree-based models are used in this modeling. Simple Decision Tree (DT), Boosted Decision Tree (BDT) that is DT alongside AdaBoost, and Random Forest (RF) are the selected models for this research. The ML techniques were further optimized via a novel HHO algorithm. Final assessments show the R2 scores of 0.9991, 0.9874, and 0.9997 respectively for BDT, DT, and RF models. Based on this result and other analysis, RF is selected as the best method in this study for simulation of membrane process. This model has an RMSE error rate of 2.22 × 103.