MSc Thesis Presentation: Dynamical self-consistent field theory for polyelectrolytes in solution

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MSc Candidate

Sylvia Luyben


We incorporate charge interactions and solvent species into polymeric dynamical self-consistent field theory (dSCFT). The dynamics are described by microscopic Langevin equations for charged polymers, solvent, and counter- and co-ions. These equations are recast into a dynamical partition function which integrates over collective field variables. Then a saddle-point approximation results in a set of dynamical mean-field equations, including a Poisson-Boltzmann equation satisfied by the electric potential. This approach reduces the many-chain dynamics to the dynamics of a single chain interacting with dynamical mean fields. We develop a set of numerical strategies to solve the mean-field equations, and apply them to simulations designed to model charge-driven protein reconstitution. We successfully simulate neutral, weakly charged, and strongly charged triblock copolymer membranes. We also show insertion of a toy protein into a membrane in both the weakly charged and neutral cases. In the strongly charged case the protein causes significant membrane deformation.

Examination Committee

  • Dr. Ralf Gellert, Chair
  • Dr. Robert Wickham, Advisor
  • Dr. Bae-Yeun Ha
  • Dr. Liliana Caballero

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