Adsorption Isotherms via Monte-Carlo-Simulations

[angura]

Hi there,

I'm having trouble understanding, have adsorption isotherms are determined via Monte-Carlo simulations.
What I've learned so far is:
- you do a "typical" Monte-Carlo run with translations, rotations and insertions/deletions
- the insertion/deletion probability is (mostly) determined by a fixed value for the chemical potential
- with this fixed value you eventually get an average number of sorbarte particles, so that you could theoretically (after some more simulations for other chem. potentials) plot the sorbate loading in dependence of the chemical potential.

But how do I get to the pressure corresponding to that chemical potential now?
I always thought, one assumes, that the system is in (fictious) contact with an ideal gas and because that gas must have the same chemical potential in equilibrium, you can calculate the pressure.
But the formula for that is:
$$\mu = \mu_{0} + RT ln(\frac{p}{p_{0}})$$
with some unknown "reference" pressures and potentials...how do I obtain them?

greetings angu

 

[BigJDubs]

When it comes to determining pressure corresponding to a chemical potential, you need to first calculate the reference pressure (p0) and reference chemical potential (μ0). In order to do this, you can either experimentally measure p0 and μ0 at a certain temperature, or use theoretical models to approximate the values. Once you have calculated the reference pressure and chemical potential, you can then plug these values into the equation \mu = \mu_{0} + RT ln(\frac{p}{p_{0}}), along with the temperature (T) and chemical potential (\mu) at the desired pressure, in order to calculate the pressure that corresponds to the given chemical potential.