Achieving S2- in aqueous solution: an evaluation using First-Principle molecular dynamics simulations
UNIVERSAL IDENTIFIER: http://hdl.handle.net/11093/3120
EDITED VERSION: https://linkinghub.elsevier.com/retrieve/pii/S0167732221028348
UNESCO SUBJECT: 2307 Química Física
DOCUMENT TYPE: article
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.
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