Theoretical investigations of molecular self-assembly on symmetric surfaces

dc.contributor.authorTuca, Emilian
dc.contributor.supervisorPaci, Irina
dc.date.accessioned2019-10-28T16:47:34Z
dc.date.available2019-10-28T16:47:34Z
dc.date.copyright2019en_US
dc.date.issued2019-10-28
dc.degree.departmentDepartment of Chemistryen_US
dc.degree.levelDoctor of Philosophy Ph.D.en_US
dc.description.abstractSurface 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.en_US
dc.description.scholarlevelGraduateen_US
dc.identifier.urihttp://hdl.handle.net/1828/11290
dc.languageEnglisheng
dc.language.isoenen_US
dc.rightsAvailable to the World Wide Weben_US
dc.subjectself-assemblyen_US
dc.subjectsurface self-assemblyen_US
dc.subjectcomputational chemistryen_US
dc.subjectParallel Tempering Monte Carloen_US
dc.subjectsupramolecular interactionsen_US
dc.titleTheoretical investigations of molecular self-assembly on symmetric surfacesen_US
dc.typeThesisen_US

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