Dataset for manuscript "Rotational Memory Function of SPC/E water"
- Asthagiri, Dilipkumar | Oak Ridge National Laboratory
- Matyushov, Dmitry V. | Arizona State University
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
AC05-00OR22725Originating Research Organization
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)Sponsoring Organization
Office of Science (SC)Project Identifier
STF006Related Resources
- IsSupplementTo (URL): https://arxiv.org/abs/2601.10022
Details
DOI
10.13139/OLCF/3006256Release Date
January 21, 2026Dataset
Dataset Type
ND Numeric DataSoftware
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