Dear all,
I have performed MD simulation for different carbon nanotubes (CNTs) in water using NAMD software. Each CNT is solvated in a water box initially and MD is performed for each box. Is there any way to quantify which CNT is better soluble? for example calculating heat of solution? If so, how I can calculate it?
Thanks every body ..
If you use NAMD code, enthalpy values of the systems can be evaluated over the simulations. It can show you which CNT is better soluble.
Thanks for your prompt reply. Do you mean calculating the enthalpy I can obtain the heat of solution? If so, then would you please explain more on what is the relation?
Solution means the entropy of the system and the interactions forming between solute and solvent. Here you exclude the entropy term and consider only the interactions (MM), because of the limitations that you have in the calculations, so it is enthalpy.
OK, do you mean that measuring the system enthalpy gives an idea about how better the CNT is solvated? for example the system (CNT+water) with less enthalpy is related to the CNT which is solvated in water more?
Roughly yes.
In addition, there are other options that can show much better idea about the free energy of the systems. however, you can start with this.
Thanks a lot. Should I do NPT or even NVT is OK?
and as the last question: the system should contain the same number of water molecules? how about calculating enthalpy only for the CNT and not for the water molecules?
It depends on you how to equilibrate your systems; both (npt and nvt) are acceptable.
cnt forms a complex with explicit water molecules, and you ii calculate the entalpy differences arising upon that complex formation.
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