Abstract
We introduce a method, based on a novel thermodynamic integration scheme, to extract the Flory-Huggins parameter as small as for polymer blends from molecular dynamics (MD) simulations. We obtain for the archetypical coarse-grained model of nonpolar polymer blends: flexible bead-spring chains with different Lennard-Jones interactions between and monomers. Using these values and a lattice version of self-consistent field theory (SCFT), we predict the shape of planar interfaces for phase-separated binary blends. Our SCFT results agree with MD simulations, validating both the predicted values and our thermodynamic integration method. Combined with atomistic simulations, our method can be applied to predict for new polymers from their chemical structures.
- Received 7 January 2017
DOI:https://doi.org/10.1103/PhysRevLett.119.017801
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