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Adsorption Isotherms via Monte-Carlo-Simulations

  1. Feb 18, 2010 #1
    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:
    [tex]\mu = \mu_{0} + RT ln(\frac{p}{p_{0}}) [/tex]
    with some unknown "reference" pressures and potentials...how do I obtain them?

    greetings angu
  2. jcsd
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