Nanoconfined polymers: modelling and simulation approaches
| Autor: | Jafar Rouzegar, AliReza Setoodeh, Hossein Eslami, Fatemeh Mehdipour |
|---|---|
| Rok vydání: | 2014 |
| Předmět: |
chemistry.chemical_classification
Surface (mathematics) Quantitative Biology::Biomolecules Materials science General Chemical Engineering Nanotechnology Molecular simulation General Chemistry Polymer Condensed Matter Physics Curvature Condensed Matter::Soft Condensed Matter chemistry Chemical physics Modeling and Simulation General Materials Science Simulation methods Information Systems |
| Zdroj: | Molecular Simulation. 41:367-381 |
| ISSN: | 1029-0435 0892-7022 |
| DOI: | 10.1080/08927022.2014.954573 |
| Popis: | In this article, application of molecular simulation methods for studying molecular pictures of nanoconfined polymers is reviewed and discussed. The simulation methods, covering a range from atomistic to systematically parameterised coarse-grained models, employed in the literature to study nanoconfined polymers are reviewed and their results are compared together. The effect of polymer–surface interactions, surface curvature and surface area on the alteration of polymer structure and dynamics from the unperturbed (bulk) polymer properties are discussed. The length scales over which the surface influences the polymer structure and dynamics and the magnitude of surface effect on dynamics deceleration in the interphase are addressed in terms of different local and global chain properties. |
| Databáze: | OpenAIRE |
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