期刊
POLYMER
卷 55, 期 1, 页码 166-174出版社
ELSEVIER SCI LTD
DOI: 10.1016/j.polymer.2013.11.009
关键词
Molecular dynamics; Furan polyamides; Mechanical properties
资金
- Postgraduate Research Participation Program at the U.S. Army Research Laboratory (ARL)
- Computing Challenge Project [C5M]
We have investigated thermal and mechanical properties of bio-based furan polyamides and petroleum-based nylons with atomistic simulations. Glass transition temperatures estimated from a series of simulations at different temperatures were in good agreement with experimental measurements. Stress -strain relationships under uniaxial deformation conditions were also obtained and analyzed. Overall, polymers with smaller repeat units exhibited slightly higher glass transition temperatures and elastic moduli, which were attributed to higher cohesive energy densities. Furan polyamides displayed higher van der Waals cohesive energy densities and maintained more rigid planar structures near furan rings compared to nylons. As a result, bio-based furan polyamides showed higher glass transition temperatures and comparable mechanical properties despite having overall weaker hydrogen bonding than nylons. Published by Elsevier Ltd.
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