The evolution of acidic and ionic aggregates in ionomers during microsecond simulations.

摘要: We performed microsecond-long, atomistic molecular dynamics simulations on a series of precise poly(ethylene-co-acrylic acid) ionomers neutralized with lithium, three different spacer lengths between acid groups the and at two temperatures. Ionic aggregates form in these systems variety shapes ranging from isolated to percolated aggregates. At lower temperature 423 K, ionic aggregate morphologies do not reach steady-state distribution over course simulations. higher 600 are sufficiently mobile that they rearrange steady state after hundreds nanoseconds. For 100% ions span simulation box directions, for all (9, 15, 21). In partially systems, morphology includes lithium ion may also include some unneutralized groups, along coexisting population group through hydrogen bonding. aggregates, tend be found ends or sides