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Title: Modelling the formation of the building blocks of life in space
Author: McBride, Emmet
ISNI:       0000 0004 5370 778X
Awarding Body: Queen's University Belfast
Current Institution: Queen's University Belfast
Date of Award: 2015
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The focus of the work presented in this thesis is to understand the influence of the condensed phase environment on the synthesis of organic molecules in conditions typical of the interstellar medium and our Solar System. First principles molecular dynamics (FPMD) has been used to study the interaction of neutral and positively charged carbon (C+) with amorphous solid water clusters at 3D K. Reactions involving the carbon species at an initial energy of 11 eV and 1.7 eV with 3D-molecule clusters have been investigated. In each case the dominant products and formation mechanisms were identified. Subsequently, the isomerization of hydroxymethylene to formaldehyde was considered. Using constrained molecular dynamics simulations, the mechanism of this reaction was elucidated while the catalytic properties of water in the process were also confirmed. Path integral methods were utilized to study isotopic effects and the impact of temperature here. Finally, using a methodology similar to that employed for the carbon reactions, the formation of methanol via successive hydrogenation of formaldehyde was studied.
Supervisor: Not available Sponsor: Not available
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral
EThOS ID:  DOI: Not available