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-AC05-00OR22725Originating 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) EFRCProject Identifier
MAT201Related Works
- IsSourceOf (DOI): https://doi.org/10.1021/acs.macromol.6c00583
Details
Release Date
September 17, 2026Subject
MATERIALS SCIENCEKeywords
Polyzwitterion, Coarse-grained MD, Local Structure, DynamicsDataset
Dataset Type
ND Numeric DataSoftware
pythonOther Contract Number(s)
BES-ERCAPm4305; BES-ERCAP0027465Cite 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.