RT Journal Article
T1 Achieving S2- in aqueous solution: an evaluation using First-Principle molecular dynamics simulations
A1 Queizan Cores, Marta
A1 Graña Rodriguez, Ana Maria
A1 Hermida Ramon, Jose Manuel
K1 2307 Química Física
AB 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.
PB Journal of Molecular Liquids
SN 01677322
YR 2022
FD 2022-03
LK http://hdl.handle.net/11093/3120
UL http://hdl.handle.net/11093/3120
LA eng
NO Journal of Molecular Liquids, 349, 118109 (2022)
NO Financiado para publicación en acceso aberto: Universidade de Vigo/CISUG
NO Xunta de Galicia | Ref. GRC2019/24
DS Investigo
RD 04-oct-2024