Title
Predicting Flory-Huggins χ from Simulations
Date Issued
06 July 2017
Access level
open access
Resource Type
journal article
Author(s)
Zhang W.
Milner 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