Nanoscale self-assembly is ubiquitous in colloidal systems, such as micellar solutions and nanoparticle-polymer composites. Transport, mechanical, and rheological properties of a self-assembled system critically depend on the specifics of its morphology, which may possess a hierarchical architecture over a wide range of scales. The central problem in modeling of self-assembled systems is the structure formation on the scales far exceeding the capabilities of atomistic simulations. The paper will present the capabilities of the coarse-grained mesoscopic methods of dissipative particle dynamics (DPD) for modeling complex multicomponent systems. The DPD method has recently received a lot of attention due to its versatility and computational efficiency. However, the application of the DFT method for quantitative analyses requires a set of coarse-grained interaction parameters, which must reflect the specifics of the chemical structure of constituent compounds. We will present a new practical approach to the parameterization of DPD models, which combines coarse-grained Monte Carlo simulation of thermodynamic properties and atomistic molecular dynamics simulation of chain rigidity and conformations. The DPD method will be illustrated drawing on the examples of micellization in surfactant solutions, conformational transformations in polymer brushes, and interactions of nanoparticles with polymer grafted surfaces.

Dissipative particle dynamics models of self-assembly in surfactant, polymeric, nanoparticle systems

248th National Meeting (2014)

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