CSC 24412
CENTRO DE SIMULACION COMPUTACIONAL PARA APLICACIONES TECNOLOGICAS
Unidad Ejecutora - UE
congresos y reuniones científicas
Título:
Determination of Kw of confined water in nanodroplets
Autor/es:
VERONICA M. SANCHEZ; SOLANA DI PINO; ALI HASSALANI; YAMILA PEREZ SIRKIN; DAMIAN A. SCHERLIS
Lugar:
San Martin, Buenos Aires
Reunión:
Workshop; 3th Workshop on Structure and Dynamics of Glassy, Supercooled and Nanoconfined Fluids; 2019
Institución organizadora:
CNEA
Resumen:
The self-dissociation of water is a matter of interest given the role that aqueous reactivity plays in many natural and technological processes 1,2,3,4 . However, even though there is a great amount of studies on this subject, there are still many questions to be answered regarding the reactivity in confined systems. In this work we aimed to determine the effect of confinement on the value of Kw in nanodroplets of different sizes, comparing the obtained values with the one corresponding to bulk water.These results suggest that the increase in the free energy of self-dissociation (or equivalently a drop in the value of Kw) observed in the smallest droplet is due to a deficient solvation of the products becuase of the structural constraints present in the hexamer.
