Nanoscale crosslinking in thermoset polymers: a molecular dynamics study
Literature Information
Jingtian Kang, Changguo Wang, Defeng Li, Ge He, Huifeng Tan
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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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.



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![1-{3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl}-2,3-dihydroxy-1-propanone structure 1-{3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl}-2,3-dihydroxy-1-propanone structure](https://static.chemtradehub.com/structs/122/1226872-27-0-e037.webp)