Nanoscale crosslinking in thermoset polymers: a molecular dynamics study

JT Kang and CG Wang and DF Li and G He and HF Tan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 16519-16524 (2015).

DOI: 10.1039/c5cp01984b

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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