Austin, Simon N.;
(2022)
Computer modelling of hydrogenation reactions in the organic solid state.
Doctoral thesis (Eng.D), UCL (University College London).
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Abstract
1,4-bis(phenylethynyl)benzene, also known as DEB, is a hydrogen getter molecule that is used in industry to prevent the potential catastrophic build up of hydrogen by removing it from the system. This thesis aimed to computationally study the melting point of the DEB molecule along with its mobility after hydrogenation. Another aim was to compare the DEB molecule against a similar, previously well studied molecule – diphenylacetylene. The technique that was utilised to perform these solid state simulations was molecular dynamics (MD) based on interatomic potentials. The Consistent Valence Forcefield (also known as cvff) was shown to be the most appropriate force field to be used for the calculations in this study. The melting point ‘envelope’ for DEB was calculated to be 400.15 – 473.15 K which was in good agreement with previously published experimental data. Diffusion coefficients were calculated and used to illustrate that the fully hydrogenated DEB molecule (1,4-bis(phenylethyl)benzene) was faster than the virgin DEB molecule when the system consisted of varying concentrations of both molecules. The conclusions drawn from the diphenylacetylene study compared favourably with those drawn from the DEB study. The melting point ‘envelope’ of diphenylacetylene was in good agreement with the literature, whilst the hydrogenated molecule moved faster than its unhydrogenated counterpart. These results advocate cvff as an appropriate force field to be used in the molecular dynamic simulations of DEB for future research. The result of the faster hydrogenated DEB molecule provides a platform for further investigation into the mobility of the system.
| Type: | Thesis (Doctoral) |
|---|---|
| Qualification: | Eng.D |
| Title: | Computer modelling of hydrogenation reactions in the organic solid state |
| Open access status: | An open access version is available from UCL Discovery |
| Language: | English |
| Additional information: | Copyright © The Author 2022. Original content in this thesis is licensed under the terms of the Creative Commons Attribution-NonCommercial 4.0 International (CC BY-NC 4.0) Licence (https://creativecommons.org/licenses/by-nc/4.0/). Any third-party copyright material present remains the property of its respective owner(s) and is licensed under its existing terms. Access may initially be restricted at the author’s request. |
| UCL classification: | UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry UCL > Provost and Vice Provost Offices > UCL BEAMS UCL |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10146273 |
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