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

被引：28

作者：

Annis, BK ^{[1
]}

Borodin, O

Smith, GD

Benmore, CJ

Soper, AK

Londono, JD

机构：

[1] Oak Ridge Natl Lab, Div Chem & Analyt Sci, Oak Ridge, TN 37831 USA

[2] Univ Utah, Dept Mat Sci & Engn, Salt Lake City, UT 84112 USA

[3] Univ Utah, Dept Chem & Fuels Engn, Salt Lake City, UT 84112 USA

[4] Argonne Natl Lab, IPNS Div, Argonne, IL 60439 USA

[5] Rutherford Appleton Lab, ISIS Sci Div, Didcot OX11 0QX, Oxon, England

[6] Dupont Co Inc, Expt Stn Lab, Wilmington, DE 19880 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2001年 / 115卷 / 23期

关键词：

D O I：

10.1063/1.1418727

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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 Angstrom 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. (C) 2001 American Institute of Physics.

引用

页码：10998 / 11003

页数：6

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