title: Nanoscale crosslinking in thermoset polymers: a molecular dynamics study.
abstract: 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.
authors.affiliation: Center for Composite Materials, Harbin Institute of Technology, Harbin, 150001, China. wangcg@hit.edu.cn.
authors.forename: Jingtian
authors.initials: J
authors.lastname: Kang
authors.affiliation: Center for Composite Materials, Harbin Institute of Technology, Harbin, 150001, China. wangcg@hit.edu.cn.
authors.forename: Changguo
authors.initials: C
authors.lastname: Wang
authors.affiliation: Center for Composite Materials, Harbin Institute of Technology, Harbin, 150001, China. wangcg@hit.edu.cn.
authors.forename: Defeng
authors.initials: D
authors.lastname: Li
authors.affiliation: Center for Composite Materials, Harbin Institute of Technology, Harbin, 150001, China. wangcg@hit.edu.cn.
authors.forename: Ge
authors.initials: G
authors.lastname: He
authors.affiliation: Center for Composite Materials, Harbin Institute of Technology, Harbin, 150001, China. wangcg@hit.edu.cn.
authors.forename: Huifeng
authors.initials: H
authors.lastname: Tan