期刊
POLYMER
卷 52, 期 22, 页码 5197-5203出版社
ELSEVIER SCI LTD
DOI: 10.1016/j.polymer.2011.09.019
关键词
Thermoelastic properties; Glass transition; Molecular dynamics simulation
资金
- National Research Foundation of Korea (NRF)
- Korea government (MEST) [2011-0020476]
- Ministry of Education, Science and Technology [R31-2010-000-10083-0]
- National Research Foundation of Korea [R31-2011-000-10083-0, 2007-0056881] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
In this study, the glass transition and thermoelastic properties of cross-linked epoxy-based nanocomposites and their filler-size dependency are investigated through molecular dynamics simulations. In order to verify the size effect of nanoparticles, five different unit cells with different-sized silicon carbide (SiC) nanoparticles are considered under the same volume fraction. By considering a wide range of temperatures in isobaric ensemble simulations, the glass transition temperature is obtained from the specific volume temperature relationship from the cooling-down simulation. In addition, the coefficient of thermal expansion (CTE) and the elastic stiffness of the nanocomposites at each temperature are predicted and compared with one another. As a result, the glass transition and thermoelastic properties of pure epoxy are found to be improved by embedding the SiC nanoparticles. Especially regarding the CTE and elastic moduli of nanocomposites, the particle-size dependency is clearly observed below and above the glass transition temperature. (C) 2011 Published by Elsevier Ltd.
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