Is there a way to convert the adsorption energy(Eads) to the probability of an adsorbate to stick to the adsorbent surface under particular adsorption conditions(i.e., temperature, adsorbate properties, etc.)?
If there is a way to do so, then how should we calculate the desorption probability?
Probably, to calculate this probability, it would be interesting to do adsorption tests at high temperatures and also by varying the pH.
We know that these factors are important in the desorption phenomenon. Then try to do the modeling of all this experimental data.
Hi. Adsorption adhering of guest on the surface of host . Desorption is removing the guest from the surface of the host.
You should better use a comparison between different adsoptions molecules- adsorption properties of the material are measured with CO-, pyridin-, amonnia-adsorption. In this way you receive the information about the strength-/or easiness of model molecule interaction with the studied material.
Hi. You can do a comparative study using different adsorbates. So you will have an important parameter of the adsorption energy. With that, you will have data about the strength or tendency of the adsrovate interaction with the surface of the adsorbent.
Omid Ziaee, Apart from phenomenological thermodynamics, there is also statistical thermodynamics. Presumably, you should look for answers to your questions there. From a macroscopic point of view, talking about the likelihood of adsorption or desorption seems unfounded. These are equilibrium processes, so we always deal with two opposite phenomena: towards the surface of the solid, where the mass of a given compound increases or decreases, and towards the solution/gas.
Fatima Boukhlifi Safia Taleb Aref Wazwaz Mariana Armbruster Mariana Armbruster Francisco Silva Mirosław Grzesik Thank you for your insightful answer. I have been researching my question. In general, the adsorption/desorption rates can be expressed by the Arrhenius equation: R=Ae(-E/KT).
Finding the A or the pre-exponential factor is the main challenge for the calculation of the probabilities. It seems that finding this pre-exponential factor requires MD simulation, which is fully explained in these excellent works:
Article A Method for Obtaining Liquid-Solid Adsorption Rates from Mo...
https://discovery.ucl.ac.uk/id/eprint/1443954/1/U591209.pdf
Article Methods for calculating the desorption rate of molecules fro...
Article Methods for calculating the desorption rate of an isolated m...
Hi. See the below link to have detailed answer:
https://link.springer.com/chapter/10.1007%2F978-1-4899-2498-8_7
I am skeptical about the estimation of macroscopic parameters based on MD simulation relating to the microscopic level and interactions between single molecules of the adsorbate and the adsorbent. But if such results can be verified and be consistent with the results of the experiment, than why not.