Simulations of the 2D self-assembly of tripod-shaped building blocks
| Autor: | Wojciech Rżysko, Ł. Baran, Edyta Słyk |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
Diffraction
Monte Carlo method General Physics and Astronomy 02 engineering and technology lcsh:Chemical technology 010402 general chemistry lcsh:Technology 01 natural sciences Full Research Paper Molecular dynamics Nanotechnology Molecule lcsh:TP1-1185 General Materials Science Hexagonal lattice Statistical physics Electrical and Electronic Engineering lcsh:Science Physics lcsh:T 2d materials coarse-grained model Tripod (photography) self-assembly 021001 nanoscience & nanotechnology tripod building blocks lcsh:QC1-999 structural characterization 0104 chemical sciences Nanoscience lcsh:Q Self-assembly molecular simulations 0210 nano-technology lcsh:Physics |
| Zdroj: | Beilstein Journal of Nanotechnology, Vol 11, Iss 1, Pp 884-890 (2020) Beilstein Journal of Nanotechnology |
| ISSN: | 2190-4286 |
| DOI: | 10.3762/bjnano.11.73 |
| Popis: | We introduce a molecular dynamics (MD) coarse-grained model for the description of tripod building blocks. This model has been used by us already for linear, V-shape, and tetratopic molecules. We wanted to further extend its possibilities to trifunctional molecules to prove its versatility. For the chosen systems we have also compared the MD results with Monte Carlo results on a triangular lattice. We have shown that the constraints present in the latter method can enforce the formation of completely different structures, not reproducible with off-lattice simulations. In addition to that, we have characterized the obtained structures regarding various parameters such as theoretical diffraction pattern and average association number. |
| Databáze: | OpenAIRE |
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