Molecular dynamics simulations of ionic copolymers
Banaszak M.1
- 1Macromolecular Physics Laboratory, Institute of Physics, A. Mickiewicz University, ulica Umultowska 85, 61-614 Poznan, Poland
Computational Methods in Science and Technology (6, 15-24), 2000
DOI::
Abstract: Molecular Dynamics (MD) studies of ionic diblock copolymers are reported. The symmetrical diblocks are shown to exhibit a microphase separation transition (MST) similar to that of neutral diblocks. The MST was investigated by measuring thermodynamic, structural and dynamic properties: density, simulation box dimensions, structure factor, anisotropy in structure factor and directional diffusion constants. The slow cooling of the system from a high-temperature disordered phase to low-temperature ordered microphase separated phase was achieved in both temperature controlled ('NVT') MD, and temperature and pressure controlled ('NPT') MD.
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