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Polymer Nanocomposites: Molecular Dynamics Simulations of Polystyrene and Polystyrene-Polyisoprene Block Copolymer Nanocomposites

Published online by Cambridge University Press:  01 February 2011

D. Shah ,
I. A. Bitsanis ,
U. Natarajan ,
E. Hackett  and
E.P. Giannelis
D. Shah
Affiliation:
Institute of Electronic Structure and Laser, Heraklion, Crete, Greece
I. A. Bitsanis
Affiliation:
Department of Materials Science and Engineering, Cornell University, Ithaca, N.Y. 14853, U.S.A.
U. Natarajan
Affiliation:
Department of Materials Science and Engineering, Cornell University, Ithaca, N.Y. 14853, U.S.A.
E. Hackett
Affiliation:
Department of Materials Science and Engineering, Cornell University, Ithaca, N.Y. 14853, U.S.A.
E.P. Giannelis
Affiliation:
Department of Materials Science and Engineering, Cornell University, Ithaca, N.Y. 14853, U.S.A.
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Abstract

Molecular dynamics simulations were used to study the interlayer structure and dynamics of polystyrene (PS) and polystyrene-polyisoprene (PS-PI) block copolymers intercalated in organically modified layered silicates. In the case of PS the polymer chains displace the aliphatic surfactant chains and reside adjacent to the silicate layers. The electrostatic interactions between the aromatic rings on the PS chains and the silicate surface drive the intercalation of the polymer into the host galleries. PI, which lacks such electrostatic interactions, is immiscible (does not intercalate) with the host. There appears to be a minimum number of PS mers for intercalation of PS-PI copolymers to take place. The intercalated copolymer appears to structure inside the host galleries with the PS mers adjacent to the silicate layers and the corresponding PI away from the surface and towards the middle of the gallery. Using the mean square displacements we find that PS is the least mobile species in the galleries with the surfactant chains been the most mobile of all.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 733: Symposium T – Polymer Nanocomposites , 2002 , T1.1
Copyright
Copyright © Materials Research Society 2002

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References

1. Okada, A. et al, “Synthesis and characterization of anylon-6 clay hybrid”, Polym. Prepr. 28, 447 (1987)Google Scholar
2. Giannelis, E.P., “Polymer layered nanocomposites”, Adv. Mater. 8, 29 (1996)10.1002/adma.19960080104Google Scholar
3. LeBaron, P.C., Wang, Z. and Pinnavaia, T.J., “Polymer-layered silicate nanocomposites: an overview”, Applied Clay Science 15(1-2), 11 (1999)10.1016/S0169-1317(99)00017-4Google Scholar
4. Alexandre, M. and Dubois, P., “Polymer-layered silicate nanocomposites: preparation, properties and uses of a new class of materials”, Materials Science & Engineering Reports 28(1-2), 1 (2000)10.1016/S0927-796X(00)00012-7Google Scholar
5. Vaia, R.A. and Giannelis, E.P., “Polymer Nanocomposites: Status and Opportunities”, MRS Bulletin 26(5), 394 (2001)10.1557/mrs2001.93Google Scholar
6. Skipper, N.T., Chang, F.C. and Sposito, G., “Monte Carlo simulation of interlayer molecular structure in swelling clay minerals. 1. Methodology”, Clays and Clay Minerals 43, 285 (1995).10.1346/CCMN.1995.0430303Google Scholar
7. Manias, E., Panagiotopoulos, A.Z., Zax, D.B. and Giannelis, E.P., “Structure and Dynamics of Nanocomposite Polymer Electrolytes”, CMS Workshop Lectures, The Clay Minerals Society 13 (2000)Google Scholar
8. Smith, G.D., Yoon, D.Y., “Equilibrium and dynamic properties ofpolymethylene melts from molecular dynamics simulations. 1. n-Tridecane”, J. Chem. Phys. 100(1), 649 (1994)10.1063/1.466929Google Scholar
9. Muller-Plathe, Florian, “Local Structure and Dynamics in Solvent-Swollen Polymers”, Macromolecules 29, 4782 (1996)10.1021/ma9518767Google Scholar
10. Kim, E.G., Misra, S. and Mattice, W.L., “Atomstic models of amorphous polybutadienes.2. poly(1,2-butadiene), and a random copolymer of1,4-transbutadiene, 1,4-cis-butadiene and 1,2-butadiene”, Macromolecules 26(13), 3424 (1993)10.1021/ma00065a028Google Scholar
11. Hackett, E., Manias, E. and Giannelis, E.P., “Molecular dynamics simulations of organically modified layered silicates”, J. Chem. Phys. 108(17), 7410 (1998)10.1063/1.476161Google Scholar
12. Zax, D.B., Yang, D.K., Santos, R.A., Hegemann, H., Manias, E. and Giannelis, E.P., “Dynamical heterogeneity in nanoconfined poly(styrene) chains”, J. Chem. Phys. 112(6), 2945 (2000)10.1063/1.480867Google Scholar
13. Manias, E., Kuppa, V., Yang, D.K. and Zax, D.B., “Relaxation of polymers in 2 nm slit-pores: confinement induced segmental dynamics and suppression of the glass transition”, Colloids and Surfaces A: Physicochemical and Engineering Aspects 187-188, 509 (2001)10.1016/S0927-7757(01)00634-3Google Scholar
14. Vaia, R.A. and Giannelis, E.P., “Lattice model of polymer melt intercalation in organically-modified layered silicates”, Macromolecules 30(25), 7990 (1997)10.1021/ma9514333Google Scholar