I'm interested in running Sorption calculations that exclude all inaccessible pores in the system. I used field segregates to select all the accessible pores, and ran Sorption with that region selected. However, I got some weird results. I compared the Sorption calculation excluding inaccessible pores to a calculation on the same system with the same settings, expect that I didn't not exclude any regions. In the run excluding inaccessible pores, I got an average loading that was much higher than when I included all volume. This doesn't make any sense. If all I'm doing is telling Sorption to include only a certain region, how can I get substantially more loading? Is there something else that changes when you select the "Add new sorbates to the regions of selected fields" option when running a Sorption calculation? It seems that the only way this would be true is if the acceptance probabilities have changed, in which case possibly detailed balance is no longer satisfied.
These are the average loadings I got for three different pressures run on the exact same system with the same parameters, except specifying a region:
P = 1 bar, Loading (all) = 23, Loading (specified region) = 60
P = 10 bar, Loading (all) = 106, Loading (specified region) = 170
P = 20 bar, Loading (all) = 140, Loading (specified region) = 200
