DOI: 10.1063/1.1418727. The structure of a poly(ethylene oxide) melt from neutron scattering and molecular dynamics simulations

The structure of a poly(ethylene oxide) melt from neutron scattering and molecular dynamics simulations

10.1063/1.1418727

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We have determined the static structure factor for a poly(ethylene oxide) (PEO) melt from neutron scattering and atomistic molecular dynamics simulations. The experimental total structure factors for protonated and deuterated samples were found to be in good agreement with simulation. The calculated partial structure functions facilitate the interpretation of features in the total radial distribution function in the 5–15 Å range and comparison is made with previous work on poly(ethylene). Using hydrogen–deuterium isotope substitution methods, the intermolecular H–H pair distribution function was determined. Unlike a previous comparison for polyethylene, only qualitative agreement between experiment and simulation for the intermolecular H–H pair distribution function was obtained.

Bibliography

Annis, B. K., Borodin, O., Smith, G. D., Benmore, C. J., Soper, A. K., & Londono, J. D. (2001). The structure of a poly(ethylene oxide) melt from neutron scattering and molecular dynamics simulations. The Journal of Chemical Physics, 115(23), 10998â11003.

Authors 6

B. K. Annis (first)
Oleg Borodin (additional)
Grant D. Smith (additional)
C. J. Benmore (additional)
A. K. Soper (additional)
J. D. Londono (additional)

References 26 Referenced 30

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{'key': '2024020617565489600_r6'}
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{'key': '2024020617565489600_r24'}

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:01 a.m.)
Deposited	1 year, 6 months ago (Feb. 6, 2024, 5:44 p.m.)
Indexed	4 months ago (April 29, 2025, 4:07 a.m.)
Issued	23 years, 8 months ago (Dec. 15, 2001)
Published	23 years, 8 months ago (Dec. 15, 2001)
Published Print	23 years, 8 months ago (Dec. 15, 2001)

Funders 0

None

BibTeX

@article{Annis_2001, title={The structure of a poly(ethylene oxide) melt from neutron scattering and molecular dynamics simulations}, volume={115}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1418727}, DOI={10.1063/1.1418727}, number={23}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Annis, B. K. and Borodin, Oleg and Smith, Grant D. and Benmore, C. J. and Soper, A. K. and Londono, J. D.}, year={2001}, month=dec, pages={10998–11003} }

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