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Verners, O. (author), Lyulin, Alexey V. (author), Simone, A. (author)This reactive molecular dynamics study explores the salt concentration dependence of the viscoelastic and mechanical failure properties of a poly(propylene glycol)/LiPF<sub>6</sub>-based solid polymer electrolyte (SPE) at a graphitic carbon electrode interface. To account for the finite-size effect of interface-confined SPE films, the...journal article 2018
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Filonenko, G.A. (author), Lugger, Jody A.M. (author), Liu, C. (author), van Heeswijk, Ellen P.A. (author), Hendrix, Marco M.R.M. (author), Weber, Manuela (author), Müller, Christian (author), Hensen, Emiel J.M. (author), Sijbesma, Rint P. (author), Pidko, E.A. (author)Structural heterogeneity defines the properties of many functional polymers and it is often crucial for their performance and ability to withstand mechanical impact. Such heterogeneity, however, poses a tremendous challenge for characterization of these materials and limits our ability to design them rationally. Herein we present a practical...journal article 2018
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Verners, O. (author), Van Duin, A.C.T. (author), Wagemaker, M. (author), Simone, A. (author)A crosslinked polymer based solid electrolyte prototype material –poly(propylene glycol) diacrylate– is studied using the reactive molecular dynamics force field ReaxFF. The focus of the study is the evaluation of the effects of equilibration and added plasticizer (ethylene carbonate) or anion components on Li ion transport properties in the...conference paper 2015