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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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