- Title
- A Quantum Chemical Molecular Dynamics Repository of Solvated Ions
- Creator
- Gregory, Kasimir P.; Elliott, Gareth R.; Wanless, Erica J.; Webber, Grant B.; Page, Alister J.
- Relation
- ARC.DP190100788 http://purl.org/au-research/grants/arc/DP190100788 & LE170100032 http://purl.org/au-research/grants/arc/FL170100032
- Relation
- Scientific Data Vol. 9, Issue 1, no. 430
- Publisher Link
- http://dx.doi.org/10.1038/s41597-022-01527-8
- Publisher
- Nature Publishing Group
- Resource Type
- journal article
- 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 3,000 distinct nanosecond-scale 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 55 solutes 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
- ion; molecular dynamics; density functional tight binding (DFTB); quantum theory
- Identifier
- http://hdl.handle.net/1959.13/1479996
- Identifier
- uon:50426
- Identifier
- ISSN:2052-4463
- Rights
- This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.
- Language
- eng
- Full Text
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