Summary: Molecular Modelling of Adsorption and Transport in Nanoporous Carbons: From the
Simple Slit Pore Model to Virtual Porous Carbons
Mark J. Biggs
School of Chemical Engineering, The University of Adelaide, South Australia, Australia, 5005.
Nanoporous carbons are relatively inert materials that contain large surface areas 10 tennis courts
worth per gram of carbon typically within pores that can accommodate 1 to 100 nitrogen
molecules across their width. These characteristics make nanoporous carbon key to many of the
major challenges faced by society today and into the future. Some key examples are natural gas
storage on vehicles at much lower pressure than in current technology, storage of energy derived
from solar and other intermittent renewable sources, water remediation and desalination,
purification of high-value pharmaceutical streams, and defence against chemical attack.
The complexity of nanoporous carbons means simple molecular models such as the ubiquitous slit
pore model (SPM) have long been used to study the behaviour of fluids within such carbons.
However, following vast improvements in experimental and computational methods over the past
two decades, there is an increasing trend towards the utilization of more sophisticated models that
seek to account for the complexity of real carbons these range from hybrid models where single-
pore level models are embedded in pore network models (PNM) through to full molecular models
that I term virtual porous carbons (VPCs) because their ultimate (yet unrealised) limit is the
mimicry of carbons from the electronic to the mesoscales. In this keynote, I will outline each of