CanTrilBat and Cantera_apps v1.0 beta

Software · Fri Dec 20 00:00:00 EST 2013

OSTI ID:1310704

Moffat, Harry K. ^[1]; Hewson, John ^[1]; Brunini, Victor ^[1]; Leuth, Christopher ^[1]

---

1. Sandia National Laboratories

This application can determine the performance and chemical behavior of batteries in 1D when they are cycled. With CanTrilBat, we are developing predictive phenomenological models for battery systems to predict operating performance and rate limiting steps in the performance of battery models. Particular attention is paid to primary and secondary chemistry mechanisms, such as the thermal runaway mechanisms experienced in secondary lithium ion batteries or self-discharge reaction mechanism that all batteries experience to one extent or another. The first application of this model has been for modeling the performance of thermal batteries. However, an implementation for secondary ion batteries is next. CanTrilBat applications solves transient problems involving batteries. It is a 1-D application that represents 3-D physical systems that can be reduced using the porous flow approximation for the anode, cathode, and separator. A control volume formulation is used to track conserved quantities. An operator-split approach is used to calculate the chemistry, diffusion and electronic transport that occurs within cathode and anode particles, allowing for the reduction in code complexity. All jacobian operations in CanTrilBat utilize numerical jacobians. A home grown predictor corrector scheme is used for time step control, and a home grown newton solver is used to relax the equations at each time step. Trilinos is used to solve for the resulting linear systems equation A block text input format is used to initialize options for the CanTriBat program. Within this block are the names of several XML input files, which specify the chemistry mechanism. These XML input files are read by low level Cantera routines, and serve to initialize the electrode and electrolyte chemistry mechanisms and transport properties. A GUI implementation has been contracted out to a university professor, but has not been implemented yet. It?s expected that CanTriBat will have the capability to do adaptive grid refinement in later versions. Grids will be halved based on an complicated set of heuristic criteria, based on how well the mesh captures changes to the first and second derivatives of selected solution components. Primary emphasis is given towards converged profiles for IV performance.

• Short Name / Acronym: CTB; 004627WKSTN00
• Site Accession Number: SCR #1606
• Version: 00
• Programming Language(s): Medium: X; OS: Linux
• Research Organization: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC04-94AL85000
• OSTI ID: 1310704
• Country of Origin: United States