SALT2017 datasetThe SALT2017 dataset contains ab initio molecular dynamics simulations of the effects of dissolved NaCl on the structure of water. Simulations of Na+, Cl- and dissolved NaCl are performed in the NVT ensemble at a temperature of 400K, using the PBE exchange-correlation functional. Details are available in the paper:
A. Gaiduk and G. Galli, Local and Global Effects of Dissolved Sodium Chloride on the Structure of Water http://pubs.acs.org/doi/abs/10.1021/acs.jpclett.7b00239 J. Phys. Chem. Lett. 8, 1496 (2017).Warning: output files are large and should be downloaded using wget or curl rather than viewed in a browser.
- simulation data
- MD output files of simulations