Simple analytical model for fitting QENS data from liquids

E. Mamontov; R. W. Smith; J. J. Billings; A. J. Ramirez-Cuesta

doi:10.1016/j.physb.2019.01.051

Simple analytical model for fitting QENS data from liquids

E. Mamontov, R. W. Smith, J. J. Billings, A. J. Ramirez-Cuesta

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24 Scopus citations

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. 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.

Original language	English
Pages (from-to)	50-54
Number of pages	5
Journal	Physica B: Physics of Condensed Matter
Volume	566
DOIs	https://doi.org/10.1016/j.physb.2019.01.051
State	Published - Aug 1 2019

Funding

The neutron scattering experiments at Oak Ridge National Laboratory's (ORNL) Spallation Neutron Source were supported by the Scientific User Facilities Division, Office of Basic Energy Sciences . QClimax is a part of the ICE-MAN (LDRD 8237) project, funded by the Laboratory Directed Research and Development program at ORNL. U.S. Department of Energy (DOE) . ORNL is managed by UTBattelle, LLC, for the U.S. DOE under Contract No. DE-AC05-00OR22725. The neutron scattering experiments at Oak Ridge National Laboratory's (ORNL)Spallation Neutron Source were supported by the Scientific User Facilities Division, Office of Basic Energy Sciences. QClimax is a part of the ICE-MAN (LDRD 8237)project, funded by the Laboratory Directed Research and Development program at ORNL. U.S. Department of Energy (DOE). ORNL is managed by UTBattelle, LLC, for the U.S. DOE under Contract No. DE-AC05-00OR22725.

Keywords

Liquids
Microscopic dynamics
Quasielastic neutron scattering

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10.1016/j.physb.2019.01.051

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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. 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.",

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AU - Smith, R. W.

AU - Billings, J. J.

AU - Ramirez-Cuesta, A. J.

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AB - 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. 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.

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Simple analytical model for fitting QENS data from liquids

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