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Hierarchical modelling of molecule-surface interactions: Towards the simulation of polymer coating systems

Herbers, Claudia Rosemarie (2012)
Hierarchical modelling of molecule-surface interactions: Towards the simulation of polymer coating systems.
Technische Universität
Ph.D. Thesis, Primary publication

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Item Type: Ph.D. Thesis
Type of entry: Primary publication
Title: Hierarchical modelling of molecule-surface interactions: Towards the simulation of polymer coating systems
Language: English
Referees: van der Vegt, Prof. Nico ; Müller-Plathe, Prof. Florian
Date: 2012
Place of Publication: Darmstadt
Date of oral examination: 25 June 2012
Abstract:

This dissertation presents an hierarchical modelling approach for the simulation of molecule-surface interactions. In this work this so called scale-bridging approach which combines quantum, atomistic and a coarse-grained level of resolution is applied to different systems and outlines a promising route to model soft-hard interfacial systems.

Alternative Abstract:
Alternative AbstractLanguage

Diese Arbeit präsentiert einen hierarchischen Modellierungsansatz zur Beschreibung von Molekül-Oberflächen Wechselwirkungen. Hierbei wird ein so genannter Multi-Skalen Simulationsansatz verwendet, der sowohl quantenchemische, atomistische als auch vergröberte (coarse-grained) Simulationen miteinander verbindet. Diese Arbeit stellt einen ersten, vielversprechenden Schritt hinsichtlich der Methodenentwicklung zur Simulation von Grenzflächen zwischen weicher und harter Materie dar.

German
Uncontrolled Keywords: Interfaces, simulations, atomistic simulations, coarse-grained simulations, force field developement
URN: urn:nbn:de:tuda-tuprints-32218
Classification DDC: 500 Science and mathematics > 540 Chemistry
Divisions: 07 Department of Chemistry > Eduard Zintl-Institut > Physical Chemistry
Date Deposited: 20 Dec 2012 09:51
Last Modified: 09 Jul 2020 00:15
URI: https://tuprints.ulb.tu-darmstadt.de/id/eprint/3221
PPN: 386259356
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