Title
Predicting Flory-Huggins χ from Simulations
Date Issued
06 July 2017
Access level
open access
Resource Type
journal article
Author(s)
Universidad Estatal de Pensilvania
Publisher(s)
American Physical Society
Abstract
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.
Volume
119
Issue
1
Language
English
OCDE Knowledge area
Termodinámica
Ciencia de los polímeros
Scopus EID
2-s2.0-85022228995
PubMed ID
Source
Physical Review Letters
ISSN of the container
00319007
Sources of information:
Directorio de Producción Científica
Scopus