Molecular Dynamics Simulation of Separation of Water-Acetone Mixture Using Carbon Nanotubes and Investigating the Effect of Nanotubes Size and Applied Pressure on the Separation Process

Document Type : Research Paper


Assist. Prof., Dept. of Chemistry, Faculty of Basic Sciences, Farhangian University, Tehran, Iran


In many industrial processes, the acetone solvent is mixed with water in various proportions, and it is not possible to separate these mixtures without consuming a great deal of cost and energy. Nowadays, scientists are looking at some methods to separate solvents more efficiently without consuming too much energy. Therefore, given the importance of different solvent separation processes and their reuse in industry, in this research, for the first-time molecular dynamics simulation of water-acetone mixture separation using armchair carbon nanotube was performed. To separate the water-acetone mixture, the (5,5) and (6,6) armchair carbon nanotube was used so that these nanotubes acted as a separator filter for the water-acetone mixture. For this, we used molecular dynamics simulation method. Also, the hydrostatic pressure, as an external force, was applied to the desired system to separate water and acetone from each other with selectively passing them through the nanotubes. The results showed that by changing the type of the nanotube, the process of separating this mixture showed a different behavior; so that, this mixture was completely separated using the (5,5) carbon nanotube with small diameter, while in the presence of (6.6) carbon nanotube with large diameter, the separation was not complete and both solvents passed through this type of nanotube in different proportions, which was not desirable. To better understand the results and their interpretation, some analyses including the permeated water or acetone molecules through nanotubes, the density profile, the potential of the mean force, retention time, and hydrogen bonds of the system were also extracted. According to the results of the present study, armchair carbon nanotubes with suitable diameter can be used for separation of some aqueous mixtures, including water-acetone mixture, which will enable us to obtain pure species of each solvent, allowing them to be reused and save costs.


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