publication . Other literature type . Article . 2011

A comparison of implicit- and explicit-solvent simulations of self-assembly in block copolymer and solute systems.

Athanassios Panagiotopoulos;
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  • Published: 28 Apr 2011
  • Publisher: AIP Publishing
Abstract
We have developed explicit- and implicit-solvent models for the flash nanoprecipitation process, which involves rapid coprecipitation of block copolymers and solutes by changing solvent quality. The explicit-solvent model uses the dissipative particle dynamics (DPD) method and the implicit-solvent model uses the Brownian dynamics (BD) method. Each of the two models was parameterized to match key properties of the diblock copolymer (specifically, critical micelle concentration, diffusion coefficient, polystyrene melt density, and polyethylene glycol radius of gyration) and the hydrophobic solute (aqueous solubility, diffusion coefficient, and solid density). The ...
Subjects
arXiv: Condensed Matter::Soft Condensed MatterQuantitative Biology::BiomoleculesPhysics::Chemical PhysicsPhysics::Biological Physics
free text keywords: Physical and Theoretical Chemistry, General Physics and Astronomy
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