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Abstract
Complex polymer-solid materials have gained a lot of attention during the last 2-3 decades due to the fundamental physical problems and the broad spectrum of technological applications in which they are involved. Therefore, significant progress concerning the simulations of such hybrid soft-hard nanostructured systems has been made in the last few years. Simulation techniques vary from quantum to microscopic (atomistic) up to mesoscopic (coarse-grained) level. Here we give a short overview of simulation approaches on model polymer-solid interfacial systems for all different levels of description. In addition, we also present a brief outlook concerning the open questions in this field, from the point of view of both physical problems and computational methodologies.
Original language | English |
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Pages (from-to) | 6696-6710 |
Number of pages | 15 |
Journal | Soft Matter |
Volume | 9 |
Issue number | 29 |
Early online date | 20 May 2013 |
DOIs | |
Publication status | Published - 2013 |
Keywords
- density-functional theory
- thin-films
- force-field
- monte-carlo-simulation
- molecular-dynamics simulations
- integrating chain molecules
- self-consistent-field
- glass-transition
- coarse-grained models
- bond-order potentials
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Dive into the research topics of 'Hierarchical simulations of hybrid polymer-solid materials'. Together they form a unique fingerprint.Activities
- 1 Invited talk
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Workshop on "Mathematical and Computational Methods for Molecular Systems"
Karen Johnston (Invited speaker)
17 Sept 2015Activity: Talk or presentation types › Invited talk