- Title
- Ion Solvation Repository (IonSolvR)
- Creator
- Gregory, Kasimir; Elliott, Gareth; Wanless, Erica; Webber, Grant; Page, Alister
- Relation
- Australian Research Council
- Relation
- DP190100788
- Resource Type
- repository
- Date
- 2022
- Description
- 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 data deficiency. Here, we report IonSolvR ? a collection of more than 3,300 distinct nanosecond-timescale ab initio molecular dynamics simulations of ions in aqueous and non-aqueous solvent environments at varying effective concentrations. Density functional tight binding (DFTB) is used to detail the solvation structure of up to 52 ions in 28 different protic and aprotic solvents. DFTB is a fast quantum chemical method, and as such enables us to bridge the gap between efficient computational scaling and maintaining accuracy, while using an internally-consistent simulation technique. We validate the database against experimental data and provide guidance for accessing individual IonSolvR records.
- Subject
- molecular dynamics; ion; solvation; density functional tight binding; CHEMICAL SCIENCES; THEORETICAL AND COMPUTATIONAL CHEMISTRY; Theoretical and Computational Chemistry not elsewhere classified; PHYSICAL CHEMISTRY (INCL. STRUCTURAL); Colloid and Surface Chemistry; Solution Chemistry; Physical Chemistry not elsewhere classified
- Identifier
- uon:38690
- Identifier
- http://hdl.handle.net/1959.13/1429170
- Publisher Link
- http://dx.doi.org/10.25817/40r8-t633
- Rights
- http://creativecommons.org/licenses/by/4.0
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