ABSTRACT
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.