A quantum chemical molecular dynamics repository of solvated ions.

Autor: Gregory KP; Discipline of Chemistry, School of Environmental & Life Sciences, University of Newcastle, Callaghan, NSW, 2308, Australia.; Department of Materials Physics, Research School of Physics, Australian National University, Canberra, ACT, 0200, Australia., Elliott GR; Discipline of Chemistry, School of Environmental & Life Sciences, University of Newcastle, Callaghan, NSW, 2308, Australia., Wanless EJ; Discipline of Chemistry, School of Environmental & Life Sciences, University of Newcastle, Callaghan, NSW, 2308, Australia., Webber GB; Discipline of Chemical Engineering, School of Engineering, University of Newcastle, Callaghan, NSW, 2308, Australia., Page AJ; Discipline of Chemistry, School of Environmental & Life Sciences, University of Newcastle, Callaghan, NSW, 2308, Australia. alister.page@newcastle.edu.au.
Jazyk: angličtina
Zdroj: Scientific data [Sci Data] 2022 Jul 21; Vol. 9 (1), pp. 430. Date of Electronic Publication: 2022 Jul 21.
DOI: 10.1038/s41597-022-01527-8
Abstrakt: 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.
(© 2022. The Author(s).)
Databáze: MEDLINE
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