Prediction of χ Parameter of Polymer Blends by Combining Molecular Simulations and Integral Equation Theory

The Journal of Physical Chemistry. B
Ashwin RavichandranRajesh Khare

Abstract

A combination of molecular simulations and integral equation theory is applied to predict the χ parameter for polymer blends. The inter- and intramolecular structures of the polymer blends are obtained from molecular dynamics (MD) simulations with atomistic models, which, in turn, are used to calculate the χ parameter using the integral equation theory (χI). This approach was employed to determine the temperature and concentration dependence of χI in the binary blends of atactic polypropylene (aPP)-head-to-head polypropylene (hhPP) and polyethylene (PE)-isotactic polypropylene (iPP), respectively. The χ parameter calculated from this approach (χI) is compared with the χ parameter estimated in the literature from phase equilibrium simulation data for aPP-hhPP blends. In the case of PE-iPP blends, χI is compared with the χ parameter obtained from fitting the structure factor to the random phase approximation. Our approach for calculating χ does not require any fitting, and the only input required for the approach is the radial distribution function which can be calculated from MD simulations. Thus, using this approach in conjunction with atomistic models provides a general methodology for predicting χ parameter of polymeric syste...Continue Reading

References

Jan 19, 1987·Physical Review Letters·K S Schweizer, J G Curro
Nov 20, 2001·Nature·B C Steele, A Heinzel
Oct 24, 2002·Journal of Computational Chemistry·Araz JakalianChristopher I Bayly
Apr 30, 2004·Journal of Computational Chemistry·Junmei WangDavid A Case
Jul 23, 2004·The Journal of Chemical Physics·Eugenio JaramilloJohn G Curro
Sep 1, 2004·International Journal of Pharmaceutics·S Freiberg, X X Zhu
Jan 7, 2005·The Journal of Chemical Physics·Aurlien Perera, Franjo Sokolić
Mar 3, 2005·The Journal of Chemical Physics·G YatsenkoM G Guenza
Feb 7, 2006·Journal of Molecular Graphics & Modelling·Junmei WangDavid A Case
Sep 14, 2010·The Journal of Chemical Physics·J McCarty, M G Guenza
Feb 12, 2014·The Journal of Chemical Physics·Alexandros ChremosAthanassios Z Panagiotopoulos
Jul 22, 2017·Physical Review Letters·Wenlin ZhangScott T Milner

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