Understanding the diffusion of small gases in porous organic cages using molecular dynamics
The aim of this thesis was to accurately simulate the dynamic nature of known porous organic cage molecules, with a view to understanding the diffusion of different gases through their pore structures. Initial calculations showed that, due to their unique chemical structure, no ‘off-the-shelf’ force...
| Main Author: | |
|---|---|
| Other Authors: | |
| Published: |
University of Liverpool
2013
|
| Subjects: | |
| Online Access: | http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.592865 |