Achieving S2- in aqueous Solution: An evaluation using First-Principle molecular dynamics simulations

Abstract

First principles molecular dynamics simulations were carried out in several systems built to simulate solutions of S2- in NaOH 20 M. The simulations were performed in an NVT-ensemble at 300 K for eleven picoseconds. The obtained results confirm previous experimental results, that is the S2- dianion does not exist in aqueous solution, not even in a hyper-alkaline solution. However, this circumstance can change if a large enough pocket containing the S2- dianion without counterions is created in the system.