Research hotspots and trends of molecular dynamics simulations in membrane-based water treatment: A bibliometric analysis from 2003 to 2023

Due to its ability to understand the behavior of membrane filtration from molecular perspective, the application of Molecular Dynamics (MD) simulations in MWT (membrane-based water treatment) attracts increasing attention. Employing bibliometric analysis, this paper aims at investigating the trends and hotspots of MD simulations for MWT. By analyzing 1124 publications from the period spanning 2003 to 2023 in Web of Science Core Collection, this study firstly performed bibliometrics analysis focusing on fundamental growth trends, countries and institutions distribution, journals and references analysis and keywords elaboration. Notably, the most productive country is China and Chinese researchers have achieved considerable results in recent ten years. Next, depending on three classified typical research areas, i.e., desalination, water purification and wastewater treatment, this paper detailed research progress and application potential of MD simulations within each domain. Application of MD simulations enable a deep theoretical view towards interactions between various solutes and membranes during filtration process, which provides a powerful tool for enhanced recovery efficiency of sustainable resources such as metal ions, optimization of fouling mitigation strategies, and design of novel membrane materials etc. Finally, the synergies between experiments and simulations were discussed. MD simulations enable the reproduction of the experimental data in the virtual environment, thus as a benchmark to validate the simulation model, and the two are validated against each other to further promote scientific research and engineering applications. With the continuous improvement of computing power, MD simulations play an increasing critical role in the development membrane-based technologies, regarding the scientific basis for environmental protection and resource recovery.