Statics and Dynamics of Symmetric Diblock Copolymers: A Molecular Dynamics Study
| Autor: | Michael Murat, Kurt Kremer, Gary S. Grest |
|---|---|
| Rok vydání: | 1999 |
| Předmět: |
Self-diffusion
Polymers and Plastics Chemistry Diffusion Organic Chemistry Flory–Huggins solution theory Fick's laws of diffusion Condensed Matter::Soft Condensed Matter Inorganic Chemistry Crystallography Molecular dynamics Lamellar phase Chemical physics Phase (matter) Materials Chemistry Lamellar structure |
| Zdroj: | Macromolecules. 32:595-609 |
| ISSN: | 1520-5835 0024-9297 |
| DOI: | 10.1021/ma981512p |
| Popis: | Extensive molecular dynamics simulations are carried out to study static and dynamic properties of symmetric diblock copolymer melts, both in the disordered and in the lamellar phases. The lamellar phase is constructed using the natural lamellar spacing, determined from constant pressure simulations. The non-Gaussian character of the chains in the disordered phase is demonstrated and quantified. In the lamellar phase, the density profile of the separate blocks, as well as the interface thickness are determined as a function of chain length N and AB interaction parameter e, and compared with experiments and other theoretical results. Single chain and single block form factors indicate that the chains in the lamellar phase are distorted into stick-like objects. Our results in the disordered phase show a stronger dependence of the diffusion constant on the chain length than observed in previous simulations. Diffusion within the lamellar plane for systems with chains of length N ≤ 100 monomers is found to be ... |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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