Hello, I am trying to find the solution for the adsorption energy calculation of polymer with any of the chemicals or metals, for this calculation, I am using the adsorption locator module of the material studio. Since I am using biopolymer so there are no such reference for adsorption locator is available.
How can we validate these results, or is there any specific adsorption energy range available that validates our result?
Does anyone have done adsorption calculation for chemical-polymer interaction from the material studio?
Hello,
for the caclulation of the adsorption energy, you don't need the software, you can do it on an other way:
The heat of adsorption (∆H) can be calculated on basis of a langmuir adsortpion isotherm at different temperatures.
The Langmuir isotherm constant is equivalant to equilibrium constant after adjusting the units to mol/L.
Over the conection of ∆G and K and ∆G with ∆H & ∆S you can calculated the energie.
For this calculation you don't need any special software.