Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 17, Issue 25, Pages 16519-16524Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c5cp01984b
Keywords
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Funding
- National Natural Science Foundation of China [1172079]
- Program for New Century Excellent Talents in University [NCET-11-0807]
- Fundamental Research Funds for the Central Universities [HIT.BRETIII.201209]
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In this paper, the nanoscale crosslinking process of thermoset polymer is studied using all-atom molecular dynamics. Based on the crosslinking simulations, the elastic properties of typical E51/593 thermoset polymer are predicted and verified by tensile experiments within a 10% error. The proposed method reveals a reliable understanding of the nanoscale crosslinking reactions occurring in thermoset polymers. Changes in system energy and overall density distribution, as well as the quantification of bond formation, yield a better insight into thermoset crosslinking that would be difficult to obtain through experimentation. The results give us confidence in realizing the virtual design of thermosets leading to tunable properties.
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