0000000000283077
AUTHOR
Sriteja Mantha
How ill-defined constituents produce well-defined nanoparticles: effect of polymer dispersity on the uniformity of copolymeric micelles
We investigate the effect of polymer length dispersity on the properties of self-assembled micelles in solution by self-consistent field calculations. Polydispersity stabilizes micelles by raising the free energy barriers of micelle formation and dissolution. Most importantly, it significantly reduces the size fluctuations of micelles: Block copolymers of moderate polydispersity form more uniform particles than their monodisperse counterparts. We attribute this to the fact that the packing of the solvophobic monomers in the core can be optimized if the constituent polymers have different length.
Bottom-up construction of dynamic density functional theories for inhomogeneous polymer systems from microscopic simulations
We propose and compare different strategies to construct dynamic density functional theories (DDFTs) for inhomogeneous polymer systems close to equilibrium from microscopic simulation trajectories. We focus on the systematic construction of the mobility coefficient, $\Lambda(r,r')$, which relates the thermodynamic driving force on monomers at position $r'$ to the motion of monomers at position $r$. A first approach based on the Green-Kubo formalism turns out to be impractical because of a severe plateau problem. Instead, we propose to extract the mobility coefficient from an effective characteristic relaxation time of the single chain dynamic structure factor. To test our approach, we study…