Multiscale Simulations Approach: Crosslinked Polymer Matrices
Abstract
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.References
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Komarov, P.V., Chiu, Y.-T., Chen, S.-M., Khalatur, P.G., Reineker, P.: Highly cross-linked epoxy resins: an atomistic molecular dynamics simulation combined with a mapping/reverse mapping procedure. Macromolecules 40(22), 8104–8113 (2007), DOI: 10.1021/ma070702+
Gavrilov, A.A., Komarov, P.V., Khalatur, P.G.: Thermal properties and topology of epoxy networks: a multiscale simulation methodology. Macromolecules 48(1), 206–212 (2015), DOI: 10.1021/ma502220k
Rudyak, V.Y., Gavrilov, A.A., Guseva, D.V., Chertovich, A.V.: Complex curing pathways and their influence on the phthalonitrile resin hardening and elasticity. Macromol. Theory Simul. 26(4), 1700015 (2017), DOI: 10.1002/mats.201700015
Guseva, D.V., Rudyak, V.Y., Komarov, P.V., Sulimov, A.V., Bulgakov, B.A., Chertovich, A.V.: Crosslinking mechanisms, structure and glass transition in phthalonitrile resins: insight from computer multiscale simulations and experiments. J. Polym. Sci. Part B. Polym. Phys. 56(5), 362–374 (2018), DOI: 10.1002/polb.24548
Guseva, D.V., Rudyak, V.Yu., Komarov, P.V., Bulgakov, B.A., Babkin, A.V., Chertovich, A.V.: Dynamic and static mechanical properties of crosslinked polymer matrices: multiscale simulations and experiments. Polymers 10(7), 792 (2018), DOI: 10.3390/polym10070792
Bulgakov, B.A., Sulimov, A.V., Babkin, A.V., Timoshkin, I.A., Solopchenko, A.V., Kepman, A.V., Avdeev, V.V.: Phthalonitrile-carbon fiber composites produced by vacuum infusion process. J. Compos. Mater. 51(30), 4157–4164 (2017), DOI: 10.1177/0021998317699452
Hoogerbrugge, P.J., Koelman, J.M.V.A.: Simulating microscopic hydrodynamic phenomena with dissipative particle dynamics. Europhys. Lett. 19, 155–160 (1992), DOI: 10.1209/0295- 5075/19/3/001
Sun, H.: Ab initio calculations and force field development for computer simulation of polysilanes. Macromolecules 28(3), 701–712 (1995), DOI: 10.1021/ma00107a006
Menard, K.P.: DMA: Introduction to the Technique, Its Applications and Theory, CRC Press (1999)
Published
2018-09-21
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