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| Content Provider | Springer Nature Link |
|---|---|
| Author | BONAKALA, SATYANARAYANA BALASUBRAMANIAN, SUNDARAM |
| Copyright Year | 2015 |
| Abstract | Modelling the adsorption of small molecule gases such as N$_{2}$, CH$_{4}$ and CO$_{2}$ in porous solids can provide valuable insights for the development of next generation materials. Employing a grand canonical Monte Carlo simulation code developed in our group, the adsorption isotherms of CH$_{4}$ and CO$_{2}$ in many metal organic frameworks have been calculated and compared with experimental results. The isotherms computed within a force field approach are able to well reproduce the experimental data. Key functional groups in the solids which interact with gas molecules and the nature of their interactions have been identified. The most favorable interaction sites for CH$_{4}$ and CO$_{2}$ in the framework solids are located in the linkers which are directed towards the pores. The structure of a perfluorinated conjugated microporous polymer has been modelled and it is predicted to take up 10% more CO$_{2}$ than its hydrogenated counterpart. In addition, the vibrational, orientational and diffusive properties of CO$_{2}$ adsorbed in the solids have been examined using molecular dynamics simulations. Intermolecular modes of such adsorbed species exhibit a blue shift with increasing gas pressure. Graphical Abstract The adsorption isotherms of CH4 and CO2 in many metal organic frameworks have been calculated using MCIN and compared with experimental results. The most favorable interaction sites for these gases in the framework solids have been observed to be located in the linkers that are directed towards the pores. |
| Starting Page | 1687 |
| Ending Page | 1699 |
| Page Count | 13 |
| File Format | |
| ISSN | 09743626 |
| Journal | Journal of Chemical Sciences |
| Volume Number | 127 |
| Issue Number | 10 |
| e-ISSN | 09737103 |
| Language | English |
| Publisher | Springer India |
| Publisher Date | 2015-11-25 |
| Publisher Institution | Indian Academy of Sciences |
| Publisher Place | New Delhi |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Monte Carlo simulations metal organic frameworks Grand Canonical Monte Carlo adsorption isotherm Chemistry/Food Science |
| Content Type | Text |
| Resource Type | Article |
| Subject | Chemistry |
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