Molecular Dynamics Simulations of Membrane-Based Gas Separation: Overview, Challenges and Future Perspectives

Document Type : Review Article

Authors
Amir Aghaei- Livar 1
Sima Majidi 2
Siamak Pakdel 2
Hamid Erfan-Niya 3
1 M.Sc. Student, Department of Chemical Enginnerig, Faculty of Chemical and Petroleum Engineering, University of Tabriz, Tabriz, Iran
2 Ph.D., Department of Chemical Enginnerig, Faculty of Chemical and Petroleum Engineering, University of Tabriz, Tabriz, Iran
3 Associated Professor, Department of Chemical Engineering, Faculty of Chemical and Petroleum Engineering, University of Tabriz, Tabriz, Iran
Abstract
The gas separation from the mixture of gases is carried out using different methods in the industries. The membrane technology was expanded in the separation field since its efficiency and appropriate operational characteristics were elucidated using various kinds of membranes. Todays, the membrane technology is one of the most widely used process in the industries due to lower energy requirements, compact size, less damage to the environment, and higher economic efficiency. Computational studies and molecular dynamics (MD) simulations have clarified some obscures in the field of the membrane technology. MD simulations are powerful tools to complement experimental evidence or predict the transport phenomena of various gases for separation of the special molecules. Particularly due to integrating Newton's equations of motion for all atoms in a system, as they can provide direct structural and dynamical information at the atomic level. As a result, the interaction of the particles on the atomic scale can be obtained.

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  • Receive Date 07 October 2025
  • Revise Date 07 November 2025
  • Accept Date 11 November 2025