Can I use LAMMPS molecular dynamics simulator for adsorption of VOC to activated carbons?

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Yong Kuen Ho

MDS is useful to observe the movement of atoms and molecules over time. You can use any open source program to do this, including Gromacs. But more commercial softwares like Schroedinger would be easier.

Abdollah Golchoubi

To Teck Nam Ang

The main obstacle in simulating adsorption is to define the adsorbent structure for the software. For activated carbon some authors have suggested different configurations of carbon atoms in form of graphite sheets separated by hexagonal void spaces. They compared the simulation results to experiment to validate their suggested configurations. So, if you have a pre-defined structure for AC in your mind then then you can simulate the adsorption of any species in LAMMPS.

Another obstacle is to define the appropriate force-field for the interaction of VOC with the AC structure. To summarize, it is possible but time consuming to adjust the best structure and data set to give the reliable results.

this article might be useful for you:

Article A Molecular Model for Adsorption of Water on Activated Carbo...