Comparison of excess chemical potential in all-atom (solid line) and coarse-grained (circles) simulations. Left: -type particles in solvent . Right: -type particles in solvent .
Comparison of worst-case fits of solute RDF in all-atom (solid line) and coarse-grained (circles) simulations. Left: -type particles in solvent at . Right: -type particles in solvent at .
Coarse-grained two-body term for local solute density . The dark line shows the -type Lennard-Jones interaction for comparison.
Coarse-grained one-body term as a function of local solute density (circles: , squares: ). Dashed lines indicate excess chemical potential of - and -type particles as solute concentration approaches zero, and illustrate the equivalence of the one-body potential and the excess chemical potential at this concentration.
Free surfactant density (circles) as a function of total surfactant density. Solid line is the 45° line corresponding to a condition of no micellar aggregates. Dashed line indicates the CMC as calculated by the method of von Gottberg et al. (Ref. 22). Left: ; right: .
Simulation snapshot of surfactant molecules in implicit solvent at a number density of surfactant , showing the formation of micellar aggregates. -type particles are black, -type particles are gray. This snapshot selected to highlight a configuration with three distinct micelles, two of which (on the left) are in close proximity; our clustering algorithm is able to distinguish such closely spaced micelles from a single, elongated micelle.
Micelle aggregation number distribution as measured by a clustering algorithm (circles: , crosses: ). The inset shows the behavior of the distribution for large micelle sizes.
Key parameters for all-atom particle types. -type particles are solvent-philic, as indicated by the positive free energy of transfer. -type are solvent-phobic, as indicated by a negative free energy of transfer and high solute enhancement ratio.
Behavior of and solutions using the all-atom and DDIS potentials. Errors in the last decimal is given in parenthesis. All-atom results are taken from Ref. 18, and have been estimated via free energy methods.
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