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

  • Asthagiri, Dilipkumar | Oak Ridge National Laboratory
  • Matyushov, Dmitry V. | Arizona State University
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Overview

Description

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.

Funding Resources

DOE Contract Number

AC05-00OR22725

Originating Research Organization

Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization

Office of Science (SC)

Project Identifier

STF006

Related Resources

Details

DOI

10.13139/OLCF/3006256

Release Date

January 21, 2026

Dataset

Dataset Type

ND Numeric Data

Software

None. Only ASCII files are provided. The simulation configuration and parameters are also provided for users to reproduce the trajectories.

Acknowledgements

This research used resources of the Oak Ridge Leadership Computing Facility at the Oak Ridge National Laboratory, which is supported by the Advanced Scientific Computing Research programs in the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725.

Category

  • 74 ATOMIC AND MOLECULAR PHYSICS