Uniaxial deformation of polystyrene-silica nanocomposites studied by hybrid molecular dynamics-finite element simulations

摘要: Abstract This contribution investigates, based on molecular dynamics (MD), the mechanical deformation behavior of polystyrene-silica nanocomposites and focuses influence micromechanical properties as e.g. filler particle size mass fraction. With regard to simulations macroscopic problems with system sizes not capable by pure MD approaches, our investigations are complemented hybrid – finite element (MD-FE) simulations. Our computational approach shows that an increasing total interfacial area between nanoparticles polymer matrix stiffens nanocomposite. As expected, small have more significant impact than large ones. We show that, for same fraction nanoparticles, Young’s modulus increases about 4–5% when nanoparticle diameter is decreased from 5 2 nm. Furthermore, we find that: (i) end-to-end distances free chains in vicinity larger bulk; (ii) addition slows down global chains; (iii) interphase thickness 1–1.5 nm. Beyond study structural at microscale under uniaxial tension presence hinders orientation deformation. hindrance pronounced high fractions. Polymer descriptors chain vector a anisotropy parameter largely change line geometrical transformation whole sample.