Computer simulation of structure and mechanical properties of polymer liquid crystals
作者:
AlexanderI. Melker,
AlexanderN. Efleev,
期刊:
Journal of Macromolecular Science, Part B
(Taylor Available online 1999)
卷期:
Volume 38,
issue 5-6
页码: 769-785
ISSN:0022-2348
年代: 1999
DOI:10.1080/00222349908248138
出版商: Taylor & Francis Group
关键词: Compression;Molecular dynamics;Polymer liquid crystals;Self-organization;Stress-strain diagrams;Structure;Temperature.
数据来源: Taylor
摘要:
In this contribution, we report on a study of the self-organization and mechanical properties of polymer liquid crystals (PLCs). Both processes are computer simulated by the method of molecular dynamics. We investigated two real longitudinal PLCs (thermotropic polyesters) with macromolecules that consist of rigid and flexible parts arranged in a regular way. One rigid and one flexible part form a monomer containing 45 or 47 atoms. The total number of atoms in the macromolecules studied was 4700 (100 monomers) and 5400 (75 monomers). The self-organization was similar to that obtained earlier for a beads-on-a-string model, so compression calculations were done using this simpler model containing 1200 beads (100 monomers). Macroscopic characteristics such as the stress-strain relation, temperature change during deformation, as well as microscopic changes in structure, were investigated.
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