Citation: Tanissara Pinijmontree, Visit Vao-soongnern. Dynamics of Polypropylene Chains in Their Binary Blends of Different Stereochemical Sequences Studied by Monte Carlo Simulations[J]. Chinese Journal of Polymer Science, ;2014, 32(5): 640-649. doi: 10.1007/s10118-014-1422-0 shu

Dynamics of Polypropylene Chains in Their Binary Blends of Different Stereochemical Sequences Studied by Monte Carlo Simulations

Tanissara Pinijmontree ¹ ,
Visit Vao-soongnern ^1,,

1.
Laboratory of Computational and Applied Polymer Science (LCAPS), School of Chemistry, Institute of Science, Suranaree University of Technology, Nakhon Ratchasima 30000, Thailand

Corresponding author: Visit Vao-soongnern, visit@sut.ac.th
Received Date: 5 August 2013
Revised Date: 24 October 2013

Fund Project: This work was financially supported by the Strategic Scholarships Fellowship Research Network, Commission on Higher Education, Ministry of Education Thailand. All computational work was performed at the High Performance Cluster Computers, Suranaree University of Technology (SUT-HPCC), Thailand.

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.
- Binary blends of PP with different stereochemical sequences,
- Dynamics,
- Tacticity effect,
- Monte Carlo Simulation
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沈阳化工大学材料科学与工程学院沈阳 110142