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Local Structure and Dynamics in Melts and Glasses of Polyzwitterions

    Qinyu Zhu | Oak Ridge National Laboratory
    Rajeev Kumar | Oak Ridge National Laboratory
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Description

We curated a comprehensive dataset from coarse-grained molecular dynamics (CGMD) simulations of polyzwitterion melts, containing both structural and dynamic properties across the studied model systems and conditions. The dataset includes simulation-derived static structure , as well as dynamic quantities including mean-squared displacements, segmental relaxation behavior, and time correlation functions. Together, these data provide a detailed representation of how molecular architecture and electrostatic interactions influence the organization and relaxation of the polyzwitterion systems. The curated dataset is intended to support reproducibility of the reported results, enable secondary analysis, and facilitate future data-driven studies of charged polymer materials.

Funding Information

DOE Contract Number

DE-AC05-00OR22725

Originating Research Organization

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

Sponsoring Organization

Office of Science (SC), Fast and Cooperative Ion Transport in Polymer-Based Electrolytes (FaCT) EFRC

Project Identifier

MAT201

Related Works

Details

Release Date

September 17, 2026

Subject

MATERIALS SCIENCE

Keywords

Polyzwitterion, Coarse-grained MD, Local Structure, Dynamics

Dataset

Dataset Type

ND Numeric Data

Software

python

Other Contract Number(s)

BES-ERCAPm4305; BES-ERCAP0027465

Cite This Dataset:

Zhu, Q., Kumar, R. (2026). Local Structure and Dynamics in Melts and Glasses of Polyzwitterions. Oak Ridge National Laboratory. https://doi.org/10.13139/OLCF/2540058.

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.