Multiscale Simulations Approach: Crosslinked Polymer Matrices

Pavel V. Komavov, Daria V. Guseva, Vladimir Yu. Rudyak, Alexander V. Chertovich


Atomistic molecular dynamics simulations can usually cover only a very limited range in space and time. Thus, the materials like polymer resin networks, the properties of which are formed on macroscopic scale, are hard to study thoroughly using only molecular dynamics. Our work presents a multiscale simulation methodology to overcome this shortcoming. To demonstrate its effectiveness, we conducted a study of thermal and mechanical properties of complex polymer matrices and establish a direct correspondence between simulations and experimental results. We believe this methodology can be successfully used for predictive simulations of a broad range of polymer matrices in glassy state.

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