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od 2020-09-20

Title: Molecular dynamics simulations of ionic copolymers

Source: Computational Methods in Science and Technology

Year : 2000

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.

DOI: 10.12921_cmst.2000.06.01.15-24   (Pobrane:  aktualizowanie)