Filler-induced deformations of amorphous polyethylene chains. The effects of the deformations on elastomeric properties, and some comparisons with experiments

摘要: Abstract Monte Carlo simulations based on rotational isomeric state models were carried out to determine how amorphous polyethylene chains are deformed by the presence of spherical filler particles. The resulting distributions chain end-to-end distances then employed calculate mechanical properties cross-linked chains. basic goals (i) refine previous this type system remove possible sampling biases, and (ii) document circumstances under which particles stretch larger distances, rather than compress them smaller (iii) study in more detail flattening near particle surfaces. Comparisons with experiments include filler-induced changes dimensions measured neutron scattering, general features stress–strain isotherms widely observed for reinforced elastomers simple elongation.