Dataset for manuscript "Rotational Memory Function of SPC/E water"

Asthagiri, Dilipkumar; Matyushov, Dmitry V.

doi:10.13139/OLCF/3006256

Title: Dataset for manuscript "Rotational Memory Function of SPC/E water"

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Abstract

Memory effect are essential for dynamics of condensed materials and are responsible for non-exponential relaxation of correlation functions of dynamic variables through the memory function entering the memory equation. Memory functions of dipole rotations for polar liquids have never been calculated. We present here calculations of memory functions and single-dipole rotations and of the overall system dipole moment for SPC/E water measured by dielectric spectroscopy. The memory functions for single-particle and collective dynamics turn out to be nearly identical. This result validates theories of dielectric spectroscopy in terms of single-particle time correlation function and the connection between the collective and single-particle relaxation times in terms of the Kirkwood factor. The dataset includes single particle and system dipole moments, including their time-dependence.

Authors:

;

Oak Ridge National Laboratory
Arizona State University

Publication Date:: Tue Jan 20 19:00:00 EST 2026

DOE Contract Number:: AC05-00OR22725

Research Org.:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Org.:: Office of Science (SC)

Subject:: 74 ATOMIC AND MOLECULAR PHYSICS

OSTI Identifier:: 3006256

DOI:: https://doi.org/10.13139/OLCF/3006256

Citation Formats


                    Asthagiri, Dilipkumar, and Matyushov, Dmitry V. Dataset for manuscript "Rotational Memory Function of SPC/E water".  United States: N. p., 2026. 
        Web.  doi:10.13139/OLCF/3006256.

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                    Asthagiri, Dilipkumar, & Matyushov, Dmitry V. Dataset for manuscript "Rotational Memory Function of SPC/E water".  United States.  doi:https://doi.org/10.13139/OLCF/3006256

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                    Asthagiri, Dilipkumar, and Matyushov, Dmitry V. 2026.  
"Dataset for manuscript "Rotational Memory Function of SPC/E water"".  United States.  doi:https://doi.org/10.13139/OLCF/3006256.  https://www.osti.gov/servlets/purl/3006256. Pub date:Tue Jan 20 19:00:00 EST 2026

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@article{osti_3006256,

  title        = {Dataset for manuscript "Rotational Memory Function of SPC/E water"},

  author       = {Asthagiri, Dilipkumar and Matyushov, Dmitry V.},

  abstractNote = {Memory effect are essential for dynamics of condensed materials and are responsible for non-exponential relaxation of correlation functions of dynamic variables through the memory function entering the memory equation. Memory functions of dipole rotations for polar liquids have never been calculated. We present here calculations of memory functions and single-dipole rotations and of the overall system dipole moment for SPC/E water measured by dielectric spectroscopy. The memory functions for single-particle and collective dynamics turn out to be nearly identical. This result validates theories of dielectric spectroscopy in terms of single-particle time correlation function and the connection between the collective and single-particle relaxation times in terms of the Kirkwood factor. The dataset includes single particle and system dipole moments, including their time-dependence.},

  doi          = {10.13139/OLCF/3006256},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jan 20 19:00:00 EST 2026},

  month        = {Tue Jan 20 19:00:00 EST 2026}

}

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DOI: https://doi.org/10.13139/OLCF/3006256

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