1. Isopotential surfaces

The isopotential surfaces at this site include energy solely from the atoms composing the zeolite framework.
To obtain the energy maps, we have used atomic coordinates of the zeolite crystals from the literature obtained primarily via x-ray crystallography.
The potential maps rigorously represent the energy within the pore at infinitely dilute concentrations of adsorbates.
However, it is becoming established that these isopotential surfaces dictate the placement of adsorbates up to real, experimentally achievable loadings in some zeolites.
Thus the potentials are extremely useful, plus they are inexpensive to generate, requiring only
(1) knowledge of the crystallographic positions of the atoms composing the zeolite framework and
(2) model potential parameters [both available from the literature].
(Meaning that they do not require more costly Molecular Dynamics or Monte Carlo computer simulations.)

2. Isodensity surfaces

For some zeolites and molecular sieves, to show the qualitative agreement between the potential energy maps
and observed adsorbate density distributions, we show isodensity surfaces.
In contrast to the isopotential surfaces, the isodensity surfaces are contour of constant adsorbate density.
The isodensity surfaces are obtained from either Molecular Dynamics or Monte Carlo computer simulations.
Details of the simulations are available in the group's publications, listed at the end of this page.