skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Simple analytical model for fitting QENS data from liquids

Abstract

The advent of new generation of neutron spectrometers for quasielastic scattering measurements has demonstrated the need for multi-component (at least two-component) fitting of data collected from liquids. The narrowest component is associated with long-range translational diffusion, whereas the broader component originates from localized center-of-mass motions in the transient cage of the nearest neighbors. Intra-particle dynamics (e.g., of molecular side groups) may give rise to additional components besides the center-of-mass motions. We present a simple analytical model for two-component fits of quasielastic neutron scattering data collected from liquids. Here, the use of such models is optional (albeit helpful) in the traditional approach, where fits are performed sequentially and independently for the data collected at separate Q values, but imperative in the global fitting, where the data are fitted simultaneously at all Q values, which may be necessary to rationalize the data from increasingly complex systems.

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [1]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); The Univ. of Tennessee, Knoxville, TN (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1524887
Alternate Identifier(s):
OSTI ID: 1547426
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Physica. B, Condensed Matter
Additional Journal Information:
Journal Volume: 566; Journal Issue: C; Journal ID: ISSN 0921-4526
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 97 MATHEMATICS AND COMPUTING; Quasielastic neutron scattering; Liquids; Microscopic dynamics

Citation Formats

Mamontov, Eugene, Smith, Robert W., Billings, Jay Jay, and Ramirez-Cuesta, Anibal J. Simple analytical model for fitting QENS data from liquids. United States: N. p., 2019. Web. https://doi.org/10.1016/j.physb.2019.01.051.
Mamontov, Eugene, Smith, Robert W., Billings, Jay Jay, & Ramirez-Cuesta, Anibal J. Simple analytical model for fitting QENS data from liquids. United States. https://doi.org/10.1016/j.physb.2019.01.051
Mamontov, Eugene, Smith, Robert W., Billings, Jay Jay, and Ramirez-Cuesta, Anibal J. Sat . "Simple analytical model for fitting QENS data from liquids". United States. https://doi.org/10.1016/j.physb.2019.01.051. https://www.osti.gov/servlets/purl/1524887.
@article{osti_1524887,
title = {Simple analytical model for fitting QENS data from liquids},
author = {Mamontov, Eugene and Smith, Robert W. and Billings, Jay Jay and Ramirez-Cuesta, Anibal J.},
abstractNote = {The advent of new generation of neutron spectrometers for quasielastic scattering measurements has demonstrated the need for multi-component (at least two-component) fitting of data collected from liquids. The narrowest component is associated with long-range translational diffusion, whereas the broader component originates from localized center-of-mass motions in the transient cage of the nearest neighbors. Intra-particle dynamics (e.g., of molecular side groups) may give rise to additional components besides the center-of-mass motions. We present a simple analytical model for two-component fits of quasielastic neutron scattering data collected from liquids. Here, the use of such models is optional (albeit helpful) in the traditional approach, where fits are performed sequentially and independently for the data collected at separate Q values, but imperative in the global fitting, where the data are fitted simultaneously at all Q values, which may be necessary to rationalize the data from increasingly complex systems.},
doi = {10.1016/j.physb.2019.01.051},
journal = {Physica. B, Condensed Matter},
number = C,
volume = 566,
place = {United States},
year = {2019},
month = {5}
}

Journal Article:

Citation Metrics:
Cited by: 3 works
Citation information provided by
Web of Science

Save / Share:

Works referencing / citing this record:

Microscopic dynamics in room-temperature ionic liquids confined in materials for supercapacitor applications
journal, January 2020

  • Osti, Naresh C.; Mamontov, Eugene
  • Sustainable Energy & Fuels, Vol. 4, Issue 4
  • DOI: 10.1039/c9se00829b