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Parameterisering av metallkomplex mot molekylärdynamiska simulationer av Rutheniumbaserade vattenoxidationskatalysatorer
KTH, School of Chemical Science and Engineering (CHE).
2015 (Swedish)Independent thesis Advanced level (degree of Master (Two Years)), 20 credits / 30 HE creditsStudent thesisAlternative title
Parameterisation of Transition Metal Complexes, Towards Molecular Dynamics of Water Oxidation 12M Reaction (English)
Abstract [en]

In the search for a sustainable and environmentally friendly energy source, artificial photosynthesis has been proposed  as a promising solution. Using water as a substrate, solar energy can be utilised to store energy in the chemical form of hydrogen fuel. In part of this global scientific effort, this thesis work focuses on enabling molecular dynamics simulations of a particular set of ruthenium centred  water oxidation catalysts. The new catalysts show great success because of a binuclear  reaction  pathway in aqueous solution which makes it very interesting to model and investigate. Utilising quantum  mechanical tools, a set of molecular mechanics force field parameters for Ru-involved bonds, angles, torsions, and partial charges was successfully obtained and examined. The work allows future large scale simulation of water  oxidation and oxygen evolution in order to gain understanding and improve artificial photosynthesis.




Place, publisher, year, edition, pages
Keyword [en]
Molecular Mechanics, Force Field, Ruthenium, Density Functional Theory, Empirical Valence Bond Theory
National Category
Theoretical Chemistry
URN: urn:nbn:se:kth:diva-173624OAI: diva2:854290
Available from: 2015-09-16 Created: 2015-09-15 Last updated: 2015-09-16Bibliographically approved

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