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

Dataset · Wed Jan 21 00:00:00 EST 2026

DOI:https://doi.org/10.13139/OLCF/3006256· OSTI ID:3006256

Asthagiri, Dilipkumar ^[1]; Matyushov, Dmitry V. ^[2]

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1. Oak Ridge National Laboratory
2. Arizona State University

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.

• Research Organization: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
• Sponsoring Organization: Office of Science (SC)
• DOE Contract Number: AC05-00OR22725
• OSTI ID: 3006256
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS