2026-05-17T03:41:40Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:nb3a2-hx706 2026-03-04T08:03:48Z openaire_data community-mcarchive

Zhang, Bao Wang, Hao Wan, Houzhao Sun, Wei Yang, Ming Zhang, Bao Duan, An Luo, Sha Ge, Luyang Wang, Jiaqi Zhang, Yuxi Feng, Yu Huang, Xiao Tang, Yuyang Yao, Jia Wang, Hao Wan, Houzhao Sun, Wei 2026-02-05 <p>We propose an affinitive additive strategy featuring high donor number and dipole moment, exemplified by N,N-dimethylurea (DMU), to dynamically modulate Zn2+ solvation and the structure of the electric double layer under operational electric fields.  And this repository contains all computational data underlying the study, including: DFT-optimized molecular structures; initial and equilibrated configurations from MD simulations of bulk electrolyte and Zn/electrolyte interfaces; RDF and MSD analysis files; high-throughput xTB results (AIE, AEA, ion-binding energies); and machine learning scripts for descriptor screening. Data are organized by module with detailed READMEs to ensure full reproducibility.</p> application/zip application/zip application/zip text/markdown https://doi.org/10.24435/materialscloud:tk-qk oai:materialscloud.org:nb3a2-hx706 mcid:2026.35 eng Materials Cloud https://doi.org/10.1038/s41467-026-70366-7 https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:mp-9m info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode Batteries molecular dynamics simulation Descriptor Electric-field-reinforced affinitive electrolytes for highly reversible aqueous zinc metal batteries info:eu-repo/semantics/other