Abstract
Based on atomistic molecular dynamics (MD) simulations, the small angle neutron scattering (SANS) intensity behavior of a single generation-4 (G4) polyelectrolyte polyamidoamine (PAMAM) starburst dendrimer is investigated at different levels of molecular protonation. The SANS form factor, P(Q), and Debye autocorrelation function, (r), are calculated from the equilibrium MD trajectory based on a mathematical approach proposed in this work which provides a link between the neutron scattering experiment and MD computation. The simulations enable scattering calculations of not only the hydrocarbons, but also the contribution to the scattering length density fluctuations caused by structured, confined water within the dendrimer. Based on our computational results, we question the validity of using radius of gyration RG for microstructure characterization of a polyelectrolyte dendrimer from the scattering perspective.
