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Journal of Chemical Physics / Volume 136 / Issue 6 / ARTICLES / Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation

J. Chem. Phys. 136, 064506 (2012); http://dx.doi.org/10.1063/1.3678228 (11 pages)

Elucidation of spin echo small angle neutron scattering correlation functions through model studies

Chwen-Yang Shew1 and Wei-Ren Chen2,3,4

1Department of Chemistry, City University of New York, College of Staten Island, 2800 Victory Boulevard, Staten Island, New York 10314, USA
2Biology and Soft Matter Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA
3Joint Institute for Neutron Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA
4Department of Chemical and Biomolecular Engineering, The University of Tennessee, Knoxville, Tennessee 37996-2200, USA

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(Received 20 July 2011; accepted 31 December 2011; published online 8 February 2012)

Several single-modal Debye correlation functions to approximate part of the overall Debey correlation function of liquids are closely examined for elucidating their behavior in the corresponding spin echo small angle neutron scattering (SESANS) correlation functions. We find that the maximum length scale of a Debye correlation function is identical to that of its SESANS correlation function. For discrete Debye correlation functions, the peak of SESANS correlation function emerges at their first discrete point, whereas for continuous Debye correlation functions with greater width, the peak position shifts to a greater value. In both cases, the intensity and shape of the peak of the SESANS correlation function are determined by the width of the Debye correlation functions. Furthermore, we mimic the intramolecular and intermolecular Debye correlation functions of liquids composed of interacting particles based on a simple model to elucidate their competition in the SESANS correlation function. Our calculations show that the first local minimum of a SESANS correlation function can be negative and positive. By adjusting the spatial distribution of the intermolecular Debye function in the model, the calculated SESANS spectra exhibit the profile consistent with that of hard-sphere and sticky-hard-sphere liquids predicted by more sophisticated liquid state theory and computer simulation.

© 2012 American Institute of Physics

Article Outline

  1. INTRODUCTION
  2. THEORY AND MODELS
  3. RESULTS AND DISCUSSION
    1. Discrete vs. continuous Debye correlation functions
    2. Understanding spectral features of SESANS correlation function through a simple model
      1. Modeling the general behavior of G ( z ) with intermolecular correlation
      2. Investigation of the effect of each parameter on the spectral feature of G ( z )
  4. CONCLUSIONS

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KEYWORDS and PACS

Keywords

liquid theory, liquids, neutron diffraction, spin echo (NMR)

PACS

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.3678228

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

For access to fully linked references, you need to log in.
    P. Debye and A. M. Bueche, J. Appl. Phys. 20, 518 (1949)JAPIAU000020000006000518000001.

    C.-Y. Shew and W.-R. Chen, J. Chem. Phys. 132, 044906 (2010)JCPSA6000132000004044906000001.

    X. Li, C.-Y. Shew, Y. Liu, R. Pynn, E. Liu, K. W. Herwig, G. S. Smith, J. L. Robertson, and W.-R. Chen, J. Chem. Phys. 132, 174509 (2010)JCPSA6000132000017174509000001.

    X. Li, C.-Y. Shew, Y. Liu, R. Pynn, E. Liu, K. W. Herwig, G. S. Smith, J. L. Robertson, and W.-R. Chen, J. Chem. Phys. 134, 094504 (2011)JCPSA6000134000009094504000001.


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