Simulations of Tetra-Tethered Organic/Inorganic Nanocube−Polymer Assemblies
| Autor: | Cheng Ying Lee, Matthew Neurock, Sharon C. Glotzer, Elaine R. Chan, Xi Zhang |
|---|---|
| Rok vydání: | 2005 |
| Předmět: |
chemistry.chemical_classification
Nanostructure Polymers and Plastics Chemistry Organic Chemistry Ab initio Polymer Silsesquioxane Condensed Matter::Soft Condensed Matter Inorganic Chemistry chemistry.chemical_compound Chemical engineering Polymer chemistry Materials Chemistry Copolymer Molecule Density functional theory Self-assembly |
| Zdroj: | Macromolecules. 38:6168-6180 |
| ISSN: | 1520-5835 0024-9297 |
| DOI: | 10.1021/ma047722l |
| Popis: | We perform molecular simulations to study the self-assembly of tetratethered nanoparticles with a cubic geometry. We develop a minimal model of the tethered nanoscale building block (NBB) to represent a polyhedral oligomeric silsesquioxane (POSS) molecule with polymeric functionalities based on information about the molecular structure and interactions obtained from ab initio density functional theory calculations. Using this model, we explore the rich nanostructures formed from self-assembly of the NBBs and make analogies with the morphologies observed in block copolymer, surfactant, and liquid crystalline systems. On the basis of the assembled structures produced and determination of the location and nature of the order-disorder transitions in the system, we propose phase diagrams to describe the behavior of these molecules. We find that qualitative similarities exist between the phase diagrams for the tetratethered NBBs and those for block copolymer and surfactant systems. |
| Databáze: | OpenAIRE |
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