IonSolvR
Kasimir P. Gregory, Gareth R. Elliott, Erica J. Wanless, Grant B. Webber, Alister J. Page; DOI: 10.25817/40r8-t633
IonSolvR: Ion Solvation Repository
The importance of ion-solvent interactions in predicting specific ion effects in contexts ranging from viral activity through to electrolyte viscosity cannot be underestimated. Moreover, investigations of specific ion effects in nonaqueous systems, highly relevant to battery technologies, biochemical systems and colloid science, are severely limited by lack of sufficient data based on a consistent methodology.The IonSolvR database is a collection of more than 2400 distinct first principles molecular dynamics trajectories constructed using a self-consistent method detailing the solvation structure of up to 55 ions in 28 different solvents (protic and aprotic), for assisting the study of condensed phase and ion-specific phenomena.
Access the database and user guides via the menu on the left.
- Licensing
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This database is licensed under Creative Commons Attribution 4.0 International (CC BY 4.0).
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