Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 15, Issue 14, Pages 4832-4843Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c3cp44414g
Keywords
-
Funding
- Center for Nanophase Materials Sciences
- Scientific User Facilities Division, Basic Energy Sciences, US Department of Energy
Ask authors/readers for more resources
Molecular modelling has become a useful and widely applied tool to investigate separation and diffusion behavior of gas molecules through nano-porous low dimensional carbon materials, including quasi-1D carbon nanotubes and 2D graphene-like carbon allotropes. These simulations provide detailed, molecular level information about the carbon framework structure as well as dynamics and mechanistic insights, i.e. size sieving, quantum sieving, and chemical affinity sieving. In this perspective, we revisit recent advances in this field and summarize separation mechanisms for multicomponent systems from kinetic and equilibrium molecular simulations, elucidating also anomalous diffusion effects induced by the confining pore structure and outlining perspectives for future directions in this field.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available