TY - JOUR
T1 - Predicting Flory-Huggins χ from Simulations
AU - Zhang, Wenlin
AU - Gomez, Enrique D.
AU - Milner, Scott T.
PY - 2017/7/6
Y1 - 2017/7/6
N2 - We introduce a method, based on a novel thermodynamic integration scheme, to extract the Flory-Huggins χ parameter as small as 10-3kT for polymer blends from molecular dynamics (MD) simulations. We obtain χ for the archetypical coarse-grained model of nonpolar polymer blends: flexible bead-spring chains with different Lennard-Jones interactions between A and B monomers. Using these χ 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 χ values and our thermodynamic integration method. Combined with atomistic simulations, our method can be applied to predict χ for new polymers from their chemical structures.
AB - We introduce a method, based on a novel thermodynamic integration scheme, to extract the Flory-Huggins χ parameter as small as 10-3kT for polymer blends from molecular dynamics (MD) simulations. We obtain χ for the archetypical coarse-grained model of nonpolar polymer blends: flexible bead-spring chains with different Lennard-Jones interactions between A and B monomers. Using these χ 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 χ values and our thermodynamic integration method. Combined with atomistic simulations, our method can be applied to predict χ for new polymers from their chemical structures.
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U2 - 10.1103/PhysRevLett.119.017801
DO - 10.1103/PhysRevLett.119.017801
M3 - Article
C2 - 28731776
AN - SCOPUS:85022228995
VL - 119
JO - Physical Review Letters
JF - Physical Review Letters
SN - 0031-9007
IS - 1
M1 - 017801
ER -