NDLI: Dynamics of polypropylene chains in their binary blends of different stereochemical sequences studied by Monte Carlo simulations

Content Provider	Springer Nature Link
Author	Pinijmontree, Tanissara Vao soongnern, Visit
Copyright Year	2014
Abstract	The conformational and dynamic properties of polypropylene (PP) for both pure melts and blends with different chain tacticity were investigated by Monte Carlo simulation of isotactic (iPP), atactic (aPP) and syndiotactic (sPP) polypropylenes. The simulation of coarse-grained PP models was performed on a high coordination lattice incorporating short- and long-range intramolecular interactions from the rotational isomeric state (RIS) model and Lennard-Jones (LJ) potential function of propane pairs, respectively. The dynamics of chains in binary PP/PP mixture were investigated with the composition of C150H302 with different chain taciticity. The diffusion rates of PP with different stereochemistry are generally in the order as: iPP > aPP ≫ sPP. For PP/PP blends with 50:50 wt% binary mixtures, immiscibility was observed when sPP was introduced into the mixtures. The diffusion rate of iPP and aPP became slower after mixing, while sPP diffuses significantly faster in the binary mixtures. The mobility of PP chains depends on both intramolecular (molecular size and chain stiffness) and intermolecular (chain packing) interactions. The effect of intramolecular contribution is greater than that of intermolecular contribution for iPP and aPP chains in binary mixtures. For sPP chain, intermolecular interaction has greater influence on the dynamics than intramolecular contribution.
Starting Page	640
Ending Page	649
Page Count	10
File Format	PDF
ISSN	02567679
Journal	Chinese Journal of Polymer Science
Volume Number	32
Issue Number	5
e-ISSN	14396203
Language	English
Publisher	Chinese Chemical Society and Institute of Chemistry, CAS
Publisher Date	2014-03-29
Publisher Place	Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Binary blends of PP with different stereochemical sequences Dynamics Tacticity effect Monte Carlo Simulation Polymer Sciences Industrial Chemistry/Chemical Engineering Characterization and Evaluation of Materials Condensed Matter Physics
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Chemical Engineering Polymers and Plastics

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