Structure of Poly(dialkylsiloxane) Melts: Comparisons of Wide Angle X-ray Scattering, Molecular Dynamics Simulations, and Integral Equation Theory

Tsige, Mesfin; Curro, John G.; Grest, Gary S.; Nath, Shyamal

doi:10.1021/ma0702290

Title: Structure of Poly(dialkylsiloxane) Melts: Comparisons of Wide Angle X-ray Scattering, Molecular Dynamics Simulations, and Integral Equation Theory

Journal Article · Mon Jan 01 00:00:00 EST 2007 · Macromolecules

DOI:https://doi.org/10.1021/ma0702290· OSTI ID:932001

Tsige, Mesfin ^[1]; Curro, John G. ^[2]; Grest, Gary S. ^[2]; Nath, Shyamal ^[3]

Southern Illinois University
Sandia National Laboratories (SNL)
CULGI Inc, Albuquerque, NM

Wide-angle X-ray scattering, molecular dynamics (MD) simulations, and integral equation theory are used to study the structure of poly(diethylsiloxane) (PDES), poly(ethylmethylsiloxane) (PEMS), and poly(dimethylsiloxane) (PDMS) melts. The structure functions of PDES, PEMS, and PDMS are similar, but systematic trends in the intermolecular packing are observed. The local intramolecular structure is extracted from the experimental structure functions. The bond distances and bond angles obtained, including the large Si-O-Si angle, are in good agreement with the explicit atom (EA) and united atom (UA) potentials used in the simulations and theory and from other sources. Very good agreement is found between the MD simulations using the EA potentials and the experimental scattering results. Good agreement is also found between the polymer reference interaction site model (PRISM theory) and the UA MD simulations. The intermolecular structure is examined experimentally using an appropriately weighted radial distribution function and with theory and simulation using intermolecular site/site pair correlation functions. Experiment, simulation, and theory show systematic increases in the chain/chain packing distances in the siloxanes as the number of sites in the pendant side chains is increased.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: AC05-00OR22725

OSTI ID:: 932001

Journal Information:: Macromolecules, Vol. 40, Issue 19

Country of Publication:: United States

Language:: English

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Title: Structure of Poly(dialkylsiloxane) Melts: Comparisons of Wide Angle X-ray Scattering, Molecular Dynamics Simulations, and Integral Equation Theory

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