Fraunhofer-Gesellschaft

Publica

Hier finden Sie wissenschaftliche Publikationen aus den Fraunhofer-Instituten.

Solubility of sodium in sodium chloride: A density functional theory molecular dynamics study

 
: Liu, Maoyuan; Masset, Patrick .J.; Gray-Weale, Angus

:

Journal of the Electrochemical Society 161 (2014), Nr.8, S.E3042-E3048
ISSN: 0013-4651
ISSN: 1945-7111
ISSN: 0096-4786
Englisch
Zeitschriftenaufsatz
Fraunhofer UMSICHT Sulzbach-Rosenberg ()
Löslichkeit; Salz; Studie

Abstract
We present the first density functional theory (DFT) molecular dynamics (MD) study of metal-molten-salt solutions using the isobaric-isothermal (NpT) ensemble.We study solutions of excess sodium in molten sodium chloride of concentrations ranging from 0 to 11% Na. We use the Widom particle insertion method to calculate the chemical potential of sodium across this concentration range, and find the solubility limit to be between 3 to 6%, in excellent agreement with the experimental solubility limit. We use the same particle insertion method to calculate the standard reduction potential of sodium in molten sodium chloride as 3.9 ± 0.6 V, in good agreement with the experimental value of 3.18 V. We demonstrate the robustness of our DFT-MD particle insertion method, and discuss applications of our method to modeling electrowinning recycling processes of rare earth metals.

: http://publica.fraunhofer.de/dokumente/N-287435.html