MOLECULAR DYNAMICS SIMULATIONS OF IONIC COPOLYMERS

MICHAŁ BANASZAK
2000 Computational Methods in Science and Technology  
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
more » ... to low-temperature ordered microphase separated phase was achieved in both temperature controlled ('NVT') MD, and temperature and pressure controlled ('NPT') MD.
doi:10.12921/cmst.2000.06.01.15-24 fatcat:yogfazzh7jd7rmnfzgyu3wr3ay