Hello,
I have performed a simulation of Sodium Montmorillonite swelling due to water adsorption. However, I am not sure if the simulation is correct. I followed the following steps:
1. A model of Na-MMT and water was created and both have energy minimized and geometry optimized.
2. In one case-1 the Na-MMT was cleaved in 001 surface and in case-2 the Na-MMT was not cleaved.
1. Adsorption of water molecules in the interlayer space using the adsorption locator module.
2. Energy minimization and geometry optimization using the Forcite module.
3. Then 200ps of dynamics simulation in NVT ensemble and the next 200ps on NPT ensemble using the Forcite module.
In case-1 the increase of interlayer space was visible due to water adsorption but when the simulation was performed with out water adsorption the the interlater space increased too.
In case-2 the interlayer space nor the basal spacing changed.
Based on your steps, I think there is one more step you need. The cleaved and uncleaved Na-MMT needs NVT, NPT respectively. After that, adsoprtion can be done again with NVT for cleaved, NPT for uncleaved.
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