Multiscale Simulations of Lamellar PS–PEO Block Copolymers Doped with LiPF6 Ions
| Autor: | Venkat Ganesan, Vaidyanathan Sethuraman, Santosh Mogurampelly |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
chemistry.chemical_classification
Materials science Polymers and Plastics Organic Chemistry Doping Resolution (electron density) Salt (chemistry) 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Ion Inorganic Chemistry Lamellar phase chemistry Chemical physics Phase (matter) Polymer chemistry Materials Chemistry Copolymer Lamellar structure 0210 nano-technology |
| Zdroj: | Macromolecules. 50:4542-4554 |
| ISSN: | 1520-5835 0024-9297 |
| DOI: | 10.1021/acs.macromol.7b00125 |
| Popis: | We report the results of atomistic simulations of the structural equilibrium properties of PS–PEO block copolymer (BCP) melt in the ordered lamellar phase doped with LiPF6 salt. A hybrid simulation strategy, consisting of steps of coarse-graining and inverse coarse-graining, was employed to equilibrate the melt at an atomistic resolution in the ordered phase. We characterize the structural distributions between different atoms/ions and compare the features arising in BCPs against the corresponding behavior in PEO homopolymers for different salt concentrations. In addition, the local structural distributions are characterized in the lamellar phase as a function of distance from the interface. The cation–anion radial distribution functions (RDF) display stronger coordination in the block copolymer melts at high salt concentrations, whereas the trends are reversed for low salt concentrations. Radial distribution functions isolated in the PEO and PS domains demonstrate that the stronger coordination seen in B... |
| Databáze: | OpenAIRE |
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