Surface self-assembly, the spontaneous aggregation of molecules into ordered, sta-
ble, noncovalently joined structures in the presence of a surface, is of great importance
to the bottom-up manufacturing of materials with desired functionality. As a bulk
phenomenon informed by molecular-level interactions, surface self-assembly involves
coupled processes spanning multiple length scales. Consequently, a computational ap-
proach towards investigating surface self-assembled systems requires a combination
of quantum-level electronic structure calculations and large-scale multi-body classical
simulations. In this work we use a range of simulation approaches from quantum-based methods, to classical atomistic calculations, to mean-field approximations of
bulk mixed phases, and explore the self-assembly strategies of simple dipoles and
polyaromatic hydrocarbons on symmetric surfaces. / Graduate
| Identifer | oai:union.ndltd.org:uvic.ca/oai:dspace.library.uvic.ca:1828/11290 |
| Date | 28 October 2019 |
| Creators | Tuca, Emilian |
| Contributors | Paci, Irina |
| Source Sets | University of Victoria |
| Language | English, English |
| Detected Language | English |
| Type | Thesis |
| Format | application/pdf |
| Rights | Available to the World Wide Web |
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