Abstract:In this work, we used long (for a total of 2.5 µs) "all-atom" molecular dynamics (MD) simulations to investigate the adsorption behaviors of polyethylenimine (PEI) linear chains in Bis(2-ethylhexyl) sulfosuccinate sodium salt (or Aerosol-OT, AOT) reverse micelle (RM) in hexane with a water/AOT molar ratio (Wo) = 30. In absence of PEI chains, the RM is nearly spherical with a micelle radius of ~3.7nm. It takes less than 60 ns for that the PEI starts to unfold and adsorbs in the RM. After 450 ns, the completely … Show more
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