The design of new nanomaterials and the improvement of existing

ones rest significantly on the sufficient understanding of the mech-

anisms that govern their performance during operation. Notable

examples of such applications include membrane-based separa-

tion, hydrogen storage, and fuel cells. In turn, these mechanisms,

in many instances, depend heavily on the internal morphology or,

more generally, on the spatial distribution of the chemical and phys-

ical constituents of the nanomaterial at the atomic scale. It is exactly

this interrelationship between structure and transport that several

advancedmodeling and simulation efforts are nowadays focused on.