Molecular Modeling of Water-in-Salt Electrolytes: A Comprehensive Analysis of Polarization Effects and Force Field Parameters in Molecular Dynamics Simulations
Erstveröffentlichung
2023
Wissenschaftlicher Artikel
Published in
Journal of Chemical Theory and Computation ; 19 (2023), 17. - S. 5712-5730. - ISSN 1549-9618. - eISSN 1549-9626
Link to publication
https://dx.doi.org/10.1021/acs.jctc.3c00171Faculties
Fakultät für NaturwissenschaftenInstitutions
Institut für Theoretische ChemieHelmholtz-Institut Ulm
Subject headings
[Free subject headings]: SELF-DIFFUSION COEFFICIENTS | SODIUM-ION BATTERIES | ETHYLENE CARBONATE | AB-INITIO | ORGANIC ELECTROLYTES | DRUDE OSCILLATORS | LITHIUM | SOLVATION | CHARGE | LI[DDC subject group]: DDC 530 / Physics | DDC 540 / Chemistry & allied sciences