Separation of organic molecules from water by design of membrane using mass transfer model analysis and computational machine learning.

Journal: Scientific reports
Published Date: Jul 2, 2025

Abstract

This work investigates the utilization of ensemble machine learning methods in forecasting the distribution of chemical concentrations in membrane separation system for removal of an impurity from water. Mass transfer was evaluated using CFD and machine learning performed numerical simulations. A membrane contactor was employed for the separation and mass transfer analysis for the removal of organic molecules from water. The process is simulated via computational fluid dynamics and machine learning. Utilizing a dataset of over 25,000 data points with r(m) and z(m) as inputs, four tree-based learning algorithms were employed: Decision Tree (DT), Extremely Randomized Trees (ET), Random Forest (RF), and Histogram-based Gradient Boosting Regression (HBGB). Hyper-parameter optimization was conducted using Successive Halving, a method aimed at efficiently allocating computational resources to optimize model performance. The ET model emerged as the top performer, with R² of 0.99674. The ET model exhibited a RMSE of 37.0212 mol/m³ and a MAE of 19.6784 mol/m³. The results emphasize the capability of ensemble machine learning techniques to accurately estimate solute concentration profiles in membrane engineering applications.

Authors

  • Suranjana V Mayani
    Department of Chemistry, Faculty of Science, Marwadi University Research Center, Marwadi University, Rajkot, 360003, Gujarat, India. suranjana.mayani@marwadieducation.edu.in.
  • Hessan Mohammad
    Department of Computers Techniques Engineering, College of Technical Engineering, The Islamic University, Najaf, Iraq.
  • Soumya V Menon
    Department of Chemistry and Biochemistry, School of Sciences, JAIN (Deemed to be University), Bangalore, India.
  • Rishabh Thakur
    Centre for Research Impact & Outcome, Chitkara University Institute of Engineering and Technology, Chitkara University, Rajpura, 140401, Punjab, India.
  • Abdulqader Faris Abdulqader
    College of Pharmacy, Alnoor University, Nineveh, Iraq.
  • S Supriya
    Department of Chemistry, Sathyabama Institute of Science and Technology, Chennai, Tamil Nadu, India.
  • Prabhat Kumar Sahu
    Department of Computer Science and Information Technology, Siksha 'O' Anusandhan (Deemed to be University), Bhubaneswar, Odisha, 751030, India.
  • Kamal Kant Joshi
    Department of Allied Science, Graphic Era Hill University, Dehradun, Uttarakhand, 248002, India.

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