003. Atomistic molecular simulations of structure and dynamics of crosslinked epoxy resin
作者：Chaofu Wu, Weijian Xu
關(guān)鍵字：Crosslinked epoxy resin; Atomistic molecular simulations; Glass transition temperature
論文來源：期刊
具體來源：Polymer 2007; 48(19): 5802-5812
發(fā)表時(shí)間：2007年
Many excellent thermal and mechanical performances of cured epoxy resin products can be related to their specific network structure. In this work, a typical crosslinked epoxy resin was investigated using detailed molecular dynamics (MD) simulations, in a wide temperature range from 250 K to 600 K. A general constant-NPT MD procedure widely used for linear polymers failed to identify the glass transition temperature (Tg) of this crosslinked polymer. This can be attributed to the bigger difference in the time scales and cooling rates between the experiments and simulations, and specially to the highly crosslinked infinite network feature. However, by adopting experimental densities appropriate for the corresponding temperatures, some important structural and dynamic features both below and above Tg were revealed using constant-NVT MD simulations. The polymer system exhibited more local structural features in case of below Tg than above Tg, as suggested by some typical radial distribution functions and torsion angle distributions. Non-bond energy, not any otherenergy components in the used COMPASS forcefield, the most important role in glass transition. An abrupt change occurring in the vicinity of Tg was also observed in the plots of the mean squared displacements (MSDs) of the crosslinks against the temperature, indicating the great importance of crosslinks to glass transition. Rotational dynamics of some bonds in epoxy segments were also investigated, which exhibited great diversity along the chains between crosslinks. The reorientation functions of these bond vectors at higher temperatures can be well fitted by KohlrauscheWilliamseWatts (KWW) function.
http://dx.doi.org/10.1016/j.polymer.2007.07.019