Final report on LDRD project: A phenomenological model for multicomponent transport with simultaneous electrochemical reactions in concentrated solutions

CHEN,KEN S. ; EVANS,GREGORY H. ; LARSON,RICHARD S. ; NOBLE,DAVID R. ; HOUF,WILLIAM G.

Sandia National Laboratories

关键词: 25 Energy Storage;    Thermal Batteries;    Charge Transport;    Mathematical Models;    Electrochemistry;   

DOI  :  10.2172/750885
RP-ID  :  SAND2000-0207
RP-ID  :  AC04-94AL85000
RP-ID  :  750885

美国|英语

来源: UNT Digital Library

【 摘 要 】

A phenomenological model was developed for multicomponent transport of charged species with simultaneous electrochemical reactions in concentrated solutions, and was applied to model processes in a thermal battery cell. A new general framework was formulated and implemented in GOMA (a multidimensional, multiphysics, finite-element computer code developed and being enhanced at Sandia) for modeling multidimensional, multicomponent transport of neutral and charged species in concentrated solutions. The new framework utilizes the Stefan-Maxwell equations that describe multicomponent diffusion of interacting species using composition-insensitive binary diffusion coefficients. The new GOMA capability for modeling multicomponent transport of neutral species was verified and validated using the model problem of ternary gaseous diffusion in a Stefan tube. The new GOMA-based thermal battery computer model was verified using an idealized battery cell in which concentration gradients are absent; the full model was verified by comparing with that of Bernardi and Newman (1987) and validated using limited thermal battery discharge-performance data from the open literature (Dunning 1981) and from Sandia (Guidotti 1996). Moreover, a new Liquid Chemkin Software Package was developed, which allows the user to handle manly aspects of liquid-phase kinetics, thermodynamics, and transport (particularly in terms of computing properties). Lastly, a Lattice-Boltzmann-based capability was developed for modeling pore- or micro-scale phenomena involving convection, diffusion, and simplified chemistry; this capability was demonstrated by modeling phenomena in the cathode region of a thermal battery cell.