Redox condition in molten salts and solute behavior: A first-principles molecular dynamics study

JOURNAL OF NUCLEAR MATERIALS

卷:465

Article

Nam, Hyo On¹  Morgan, Dane¹ 

[1] Univ Wisconsin, Dept Mat Sci & Engn, Madison, WI 53706 USA

关键词: Molten salts;    LiCI-KCI;    FLiBe;    Ab-initio;    First principles;    Molecular dynamics;    Simulation;    Redox potential;    Reduction potential;    Diffusion coefficient;    Structural analysis;    Coordination number;    Radial distribution function;    Solute property;    Pyroprocessing;   

DOI  :  10.1016/j.jnucmat.2015.05.028

来源: Elsevier

【 摘 要 】

Molten salts technology is of significant interest for nuclear, solar, and other energy systems. In this work, first-principles molecular dynamics (FPMD) was used to model the solute behavior in eutectic LiCI-KCI and FLiBe (Li2BeF4) melts at 773 K and 973 K, respectively. The thermo-kinetic properties for solute systems such as the redox potential, solute diffusion coefficients and structural information surrounding the solute were predicted from FPMD modeling and the calculated properties are generally in agreement with the experiments. In particular, we formulate an approach to model redox energetics vs. chlorine (or fluorine) potential from first-principles approaches. This study develops approaches for, and demonstrates the capabilities of, FPMD to model solute properties in molten salts. (C) 2015 Elsevier B.V. All rights reserved.

【 授权许可】

Free