Molecular shape sorting using molecular cages
Lead Research Organisation:
Imperial College London
Department Name: Chemistry
Abstract
Computational chemistry software will be used to study the diffusion mechanisms of a variety of aromatic molecules through a solid state porous material, specifically porous organic cage systems. These systems have been shown experimentally to be promising for the separation of xylene molecules and have been processed into membranes. Here a variety of materials modelling techniques, including molecular dynamics, metadynamics and ab initio calculations will be used to explore the atomistic origin of the selectivity of the host material. This is an EPSRC Industrial CASE award with BP.
People |
ORCID iD |
| Kim Elizabeth Jelfs (Primary Supervisor) | |
| Edward Jackson (Student) |
Studentship Projects
| Project Reference | Relationship | Related To | Start | End | Student Name |
|---|---|---|---|---|---|
| EP/N509206/1 | 01/10/2015 | 30/09/2021 | |||
| 1649694 | Studentship | EP/N509206/1 | 01/10/2015 | 30/09/2019 | Edward Jackson |
| Description | Molecular simulations indicate that molecular cages, in particular the molecular cage CC3, could effectively separate para-xylene from its structural isomers meta-xylene, ortho-xylene, and ethylbenzene. These simulations employed the method metadynamics, and a new implementation of that method was developed and published in the Journal of Physical Chemistry C. Additionally, other molecular cages that may prove to be promising candidates for the separation were discovered using an evolutionary algorithm. During a placement at this project's sponsor, BP, the separation using CC3 was also modelled as an industrial process, and, when combined with existing separation methods, a separation using CC3 could prove to be viable and could potentially save money compared to the existing processes used for para-xylene separation. This placement also raised awareness of further research questions that cannot be answered by molecular simulations, including the lifetime of the CC3 separating agent under the conditions of the separation and the exact selectivity of the separation under real conditions. |
| Exploitation Route | Experimental work could be carried out to measure the permeability of the xylene isomers and ethylbenzene through a membrane constructed from CC3, in order to see whether the predicted selectivity from this project proves to be accurate in the real conditions of the separation. Additionally, the lifetime of the constructed membrane in the presence of C8 aromatics could be measured, to see if there is fouling or dissolution of the membrane. The settings of the evolutionary algorithm used to search for new candidate molecular cages could be refined, and those molecular cages already identified by the algorithm could be investigated using the same computational methods used in this project, and the ability of these molecular cages to form membranes could be explored. |
| Sectors | Chemicals,Energy |
| Description | Volunteering on stand at 2017 Royal Society Summer Exhibition |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | Regional |
| Primary Audience | Public/other audiences |
| Results and Impact | The stand at the RSSE was developed by collaborators at the University of Liverpool to raise awareness of molecular cages and promote their potential uses, including in shape-selective separations. I volunteered on the stand for a total of nine hours over three days, and in each shift was one of four people responsible for explaining and contextualising the stand for the benefit of attendees, who were mostly members of the public or school groups. I talked about my specific research and the general principles of what molecular cages with various members of the public who were attending the stand, and directed those who seemed most interested towards the exhibit's website and social media and from there to relevant publications in the area. Beyond the requests for further information I'm unaware of the specific impacts this outreach had, as I had little involvement with the organisation of the exhibit. |
| Year(s) Of Engagement Activity | 2017 |
| URL | https://theholestory.wixsite.com/theholestory |