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A reactive force field approach to simulate copper-water interactions
KTH, School of Chemical Science and Engineering (CHE).
2014 (English)Independent thesis Advanced level (degree of Master (Two Years)), 20 credits / 30 HE creditsStudent thesisAlternative title
Simulering av interaktioner mellan koppar och vatten med reaktiva kraftfält (Swedish)
Abstract [en]

Copper is the proposed material for the canister that will store nuclear waste. A structural failure in the canister would cause radioactive waste to be released. One way to get such a failure is corrosion, thus the corrosion properties of copper need to be fully understood. To investigate water and copper interactions molecular dynamic (MD) simulations using the reactive force field (ReaxFF) were performed on copper surfaces, cuprite surfaces, and copper clusters. Furthermore, Monte Carlo (MC) re-parameterization was used to improve the force field.

Results show that there are copper-water interactions, and that ReaxFF can describe some of these interactions. Furthermore, by re-parameterizing the force field it is possible to describe several systems, such as cuprite and copper clusters. Re-parameterization can also allow the force field to create Cu-H interactions, which are assumed to be important for Cu-water interactions. However, the changes made in this work made the copper cluster instable, and caused the hydrogen to bind to strongly to the copper cluster.

This work shows that it is possible to use ReaxFF to describe copper-water interactions and mechanism. However, further re-parameterization with a larger training set is required to get more reliable results.

Place, publisher, year, edition, pages
2014.
Keyword [en]
Molecular dynamics, Surface reactions, Corrosion, Copper, Simulations, Monte Carlo
National Category
Engineering and Technology
Identifiers
URN: urn:nbn:se:kth:diva-158782OAI: oai:DiVA.org:kth-158782DiVA: diva2:778968
Available from: 2015-01-12 Created: 2015-01-12 Last updated: 2017-08-30Bibliographically approved

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