Abstract
In this work, we utilise 'MesoDyn' [J Chem Phys 99 (1993) 9202; 106 (1997) 4260] density functional simulations to study the effect of temperature and concentration on the micellar morphology of polymeric surfactants. Parameterisation strategies based upon atomistic models and experimental data are discussed. Taking the temperature dependence of interaction energy into account, the change in morphology of Pluronic (PEO-PPO-PEO) block copolymer structure with temperature is well reproduced. As a function of concentration, the diameter of spherical micelles is found to increase in line with previous cryo-TEM observations [Phys Chem Chem Phys 1 (1999) 3331]. Simulations of high concentration PEO-PBO diblock systems show ordering similar to the face-centered cubic structures found experimentally [J Polym Sci B 33 (1995) 1085; Macromolecules 30 (1997) 5721; Polymer 39 (1998)4891; Phys Chem Chem Phys 1 (1999) 2773].
| Original language | English |
|---|---|
| Pages (from-to) | 3593-3605 |
| Number of pages | 13 |
| Journal | Polymer |
| Volume | 44 |
| Issue number | 12 |
| DOIs | |
| Publication status | Published - May 23 2003 |
| Externally published | Yes |
ASJC Scopus Subject Areas
- Organic Chemistry
- Polymers and Plastics
- Materials Chemistry
Keywords
- Block copolymers
- Mesoscale simulation
- Micelles