TY - JOUR

T1 - Prediction of chi Parameter of Polymer Blends by Combining Molecular Simulations and Integral Equation Theory

AU - Ravichandran, Ashwin

AU - Chen, Chau-Chyun

AU - Khare, Rajesh

N1 - Funding Information:
The authors thank Nitash Balsara for insightful discussions on the topic of effect of deuteration on the χ parameter. This work is partially supported by National Science Foundation under the grant NSF CMMI-1335082. A.R. is also supported by J. F. Maddox Foundation. Computational resources provided by Texas Advanced Computing Center (TACC) at The University of Texas at Austin and High Performance Computing Center at Texas Tech University (TTU) are acknowledged.
Funding Information:
This work is partially supported by National Science Foundation under the grant NSF CMMI-1335082. A.R. is also supported by J. F. Maddox Foundation. Computational resources provided by Texas Advanced Computing Center (TACC) at The University of Texas at Austin and High Performance Computing Center at Texas Tech University (TTU) are acknowledged.
Publisher Copyright:
© 2018 American Chemical Society.

PY - 2018/9/27

Y1 - 2018/9/27

N2 - 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 systems of any chemistry.

AB - 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 systems of any chemistry.

UR - http://www.scopus.com/inward/record.url?scp=85053659259&partnerID=8YFLogxK

U2 - 10.1021/acs.jpcb.8b06684

DO - 10.1021/acs.jpcb.8b06684

M3 - Article

C2 - 30160488

SN - 1520-6106

VL - 122

SP - 9022

EP - 9031

JO - Default journal

JF - Default journal

IS - 38

ER -