“…Five FMs N -(2-aminoethyl)-3-aminopropyl trimethoxysilane (APTS), (3-aminopropyl)triethoxysilane (APTES), 3-(trimethoxysilyl)propyl methacrylate (TMSPMA), vinyltrimethoxysilane (VMTS), and FOTSwere selected for the numerical study as examples of electropositive (APTS, APTES) or electronegative (FOTS, TMSPMA, VTMS) materials. In particular, electron-attracting properties can be attributed to APTS and APTES molecules due to the presence of N-containing functional groups, whereas hole-attracting properties can be assumed for FOTS in view of its F-containing functional groups. ,,− , Likewise, VMTS may be considered as an electronegative molecule due to the presence of a carbon–carbon double bond, whereas TMSPMA may yield electronegative properties due to the presence of an acrylate group . Beside these, the set of simulation structures consisted of small oligomers or monomers of the considered polymers: α-methyl-ω-trimethylsilane-tri(dimethylsiloxane) (TDMS), 12-unit oligo(dimethylsiloxane) (ODMS), and di(dimethylsiloxane) (DDMS) representing poly(dimethylsiloxane) (PDMS), α-trifluoromethyl-ω-trifluoromethyl-di(tetrafluoroethylene) representing poly(tetrafluoroethylene) (PTFE), imino(1,6-dioxohexamethylene) iminohexamethylene (A66) representing poly[imino(1,6-dioxohexamethylene) iminohexamethylene] (PA66), and a tetrastyrene (TS) oligomer representing polystyrene.…”