Coarse Grained, Implicit Solvent Simulations of Micellar Systems

Erik Allen, Massachusetts Institute of Technology

We investigate the effect of different coarse-graining techniques on the observed properties of micellar systems, including their impact on critical micelle concentration and average aggregation number. Based on molecular thermodynamic arguments, we argue that an effective coarse-graining technique in micellar systems is one that preserves the surfactant tail free energy of transfer between aqueous and melt phases.

Abstract Author(s): Erik Allen