Amorphous PAF-1: Guiding the Rational Design of Ultraporous Materials

A number of topological
structures for PAF-1 are compared with
an amorphous structure for PAF-1, reproducing the ultrahigh surface
area and pore volume observed experimentally. We compare the porosity
properties of these structures and discuss potential structural strategies
for increasing porosity and gas uptake properties. The PAF-1 network
formation mechanism is simulated through use of an automated generation
process, revealing the importance of the solvent in the resulting
network structure and porosity properties. This opens up new rational
design strategies and considerations for developing the next generation
of porous framework materials.