Simulation of solvent-surfactant systems by dissipative particle dynamics (DPD) has shown great promise in capturing many of the important physical aspects of micellization. We have been interested in using DPD as a predictive tool to enable the design of surfactants with specific desired properties. For this to be successful, however, one must establish a sufficiently accurate set of intermolecular potentials for the materials of interest. Ideally, these would have many of the desirable features that have been designed into atomistic force fields, such as the transferability of parameters for chemical functional groups between molecules of different types. As a first step to facilitate this effort, we have established a simulation and analysis protocol for DPD studies of micellization that we feel can be consistently applied to a broad range of surfactant molecule types, which can then serve as a training set for a DPD-oriented force field development effort. Preliminary results will be presented.

Development and assessment of surfactant force fields for studies of micellization with dissipative particle dynamics

251st National Meeting (2016)

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