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I'm modelling molecules confined within porous materials and I was wondering which molecular properties would you consider to access the confinement.

Í'm thinking about looking into long-range dispersion forces, the interaction energy, and the RMSD of MD runs. But I think other features might be more important.

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  • $\begingroup$ How do you model the molecular confinement? $\endgroup$
    – Camps ♦
    Oct 4, 2022 at 18:46
  • $\begingroup$ I'm converging molecules inside a molecular sized material, and of course that influences that properties. I have the same molecules confined in different sized and shaped pores and I would like to see how if some propertie is closely related to confinment $\endgroup$
    – manuelpb
    Oct 20, 2022 at 17:05
  • $\begingroup$ I think that confinement, per se, has nothing to do. The main issue there is that your molecule will interact (Coulombian, van der Waals, etc.) with the environment atoms. $\endgroup$
    – Camps ♦
    Oct 21, 2022 at 14:40
  • $\begingroup$ @Camps in that case, molecules that are in a tighter spaces, i.e. more confined, should have higher coulombian and van der Waals interactions. Right? So that might be something to look at, as a way to describe the confinment of the molecule. $\endgroup$
    – manuelpb
    Oct 31, 2022 at 11:45
  • $\begingroup$ Sure, but, again: how do you define a confinement? $\endgroup$
    – Camps ♦
    Oct 31, 2022 at 15:28

2 Answers 2

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The vibrational properties of the molecule should change under confinement. You could compute IR spectra or more simply vibrational spectra of the molecule to probe this. The benefit of this is that you could compare this directly with experiments.

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  • $\begingroup$ That's a good suggestion. But anyway do you expect any trend from being more or less confined in terms on the extent of vibrations? $\endgroup$
    – manuelpb
    Oct 3, 2022 at 20:18
  • $\begingroup$ I think it would be very system dependent, I’m not sure. $\endgroup$
    – Stephen
    Oct 3, 2022 at 20:25
  • $\begingroup$ How do you model the molecular confinement? $\endgroup$
    – Camps ♦
    Oct 4, 2022 at 18:46
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The KS spectrum should change: the more confined is the molecule, the larger should be the HOMO-LUMO gap.

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  • $\begingroup$ Thanks for the suggestion. May I ask what KS means? $\endgroup$
    – manuelpb
    Oct 3, 2022 at 20:18
  • $\begingroup$ Kohn-Sham, sorry. $\endgroup$
    – Peter Koval
    Oct 3, 2022 at 21:14

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