A quantum chemical molecular dynamics repository of solvated ions

Abstract

The importance of ion-solvent interactions in predicting specifc ion efects in contexts ranging from viral activity through to electrolyte viscosity cannot be underestimated. Moreover, investigations of specifc ion efects in nonaqueous systems, highly relevant to battery technologies, biochemical systems and colloid science, are severely limited by data defciency. 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 efective concentrations. Density functional tight binding (DFTB) is used to detail the solvation structure of up to 55 solutes in 28 diferent protic and aprotic solvents. DFTB is a fast quantum chemical method, and as such enables us to bridge the gap between efcient computational scaling and maintaining accuracy, while using an internallyconsistent simulation technique. We validate the database against experimental data and provide guidance for accessing individual IonSolvR records. Show more