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- Publisher
- Springer Journals
- Copyright
- Copyright © 2013 by The Society of Polymer Science, Japan
- Subject
- Chemistry; Chemistry/Food Science, general; Polymer Sciences; Biomaterials; Surfaces and Interfaces, Thin Films; Bioorganic Chemistry
- ISSN
- 0032-3896
- eISSN
- 1349-0540
- DOI
- 10.1038/pj.2012.163
- Publisher site
- See Article on Publisher Site
Abstract
In this work, we performed molecular dynamics simulations of liquid-crystalline epoxy resins using the simulation system OCTA in combination with J-OCTA. One molecule was modeled as a diamine, the ends of which are connected to derivatives of diepoxy mesogens. The number of molecules in the system was eight for the present simulation. The molecular ends were drawn by an external force in order to generate a well-aligned initial structure. We relaxed the system after removing the external force and calculated statistical average. The results exhibited an even–odd effect of density and alignment order for the number of methylene units in the mesogenic structure. The obtained alignment order of the epoxy molecules showed a strong correlation with the experimentally obtained thermal conductivity. Finally, we proposed a protocol for using the present simulation to screen for epoxy molecules of higher thermal conductivity.
Journal
Polymer Journal – Springer Journals
Published: Oct 3, 2012