This script enables you to calculate a concentration profile between all particles defined in two different sets. This has been written to enable the analysis of the effect of surface on a polymer or solvent system. For this case, you would define a single atom, or group of atoms, as the surface, and then the atoms of interest in the polymer or solvent as a second set. As the surface is always relative to the second set of atoms, the script enables you to compare easily different systems where the surface atoms might not be in the same position each time (or if they move within the calculation).

This can also be thought of as performing a concentration profile which is offset so that 0 is the position of the atoms in a surface.

You need to specify a set containing an atom, bead, or centroid which defines the surface. If your set contains more than one object, distances will be calculated between all objects in the surface and your bulk set.

A cutoff for the distance calculation must be defined which should be less than the cell length minus the position of the atoms in the surrface. An interval defines the width of the slices for the particle count.

Modules: Materials Visualizer

Materials Studio Version: 6.0

This also includes a script library enabled version of this script.

Cheers

Stephen