Elucidating the sorption mechanisms of environmental pollutants using molecular simulation

Document Type

Journal Article

Publication Title

Industrial and Engineering Chemistry Research





First Page


Last Page





School of Engineering


Mousavi, S. Z., Shadman, H. R., Habibi, M., Didandeh, M., Nikzad, A., Golmohammadi, M., ... & Razmjou, A. (2023). Elucidating the sorption mechanisms of environmental pollutants using molecular simulation. Industrial & Engineering Chemistry Research, 62(8), 3373-3393. https://doi.org/10.1021/acs.iecr.2c02333


With the global expansion of industrial activities, the entry of various pollutants into the environment has remained a serious issue. One of the best ways to remove these pollutants is to use the adsorption method. Understanding adsorption mechanisms to improve and optimize adsorbents are pivotal for adsorbent development. In this study, the application of molecular simulation in developing various adsorbents has been reviewed. A variety of molecular simulation methods such as molecular dynamics (MD), density functional theory (DFT), hybrid quantum and classical molecular dynamics (QM/MM), ab initio molecular dynamics (AIMD), and coarse-grained molecular dynamics have been used to study these processes. Although hardware limitations prevented researchers from using this method for real systems, this problem has been solved thanks to the development of computing power units (CPUs) and graphic processing units (GPUs). Due to the increasing use of molecular simulations, an attempt has been made to review previous work in this field. Investigations were conducted on various capabilities of molecular simulations in studying the adsorption process and its limitations. In addition to lowering the cost and time of industrial research, this study advances molecular simulations in academic studies. These simulations can reveal the mechanisms underlying adsorption and the selection, development, and design of suitable adsorbents and adsorption processes. Although investigating the adsorption mechanisms for the selection and design of the process is a complicated problem, this work tends to shed light on almost all types of molecular simulations and their applications in studying the adsorption process of removing various environmental pollutants by various adsorbents.



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