Original Article

Subject Category: Polymer Engineering

Polymer Journal (2013) 45, 444–448; doi:10.1038/pj.2012.163; published online 3 October 2012

Ordering simulation of high thermal conductivity epoxy resins

Tomonori Koda1, Toshiyuki Toyoshima1, Tokutaro Komatsu2, Yoshitaka Takezawa2, Akihiro Nishioka1 and Ken Miyata1

  1. 1Graduate School of Science and Engineering, Yamagata University, Yonezawa, Japan
  2. 2Hitachi Chemical Co., Ltd. Tsukuba Research Laboratory, Tsukuba, Japan

Correspondence: Professor T Koda, Graduate School of Science and Engineering, Yamagata University, 4-3-16 Jonan, Yonezawa 992-8501, Japan. E-mail: koda@yz.yamagata-u.ac.jp

Received 2 May 2012; Revised 14 June 2012; Accepted 12 July 2012
Advance online publication 3 October 2012

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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.

Keywords:

epoxy; liquid crystal; molecular dynamics simulation; thermal conductivity