Capabilities

Capabilities

Multi-Scale Thermochemical and Electrochemical Modeling for Material Scale-Up to Component and System Design

Laboratory

National Renewable Energy Laboratory (NREL)

Capability Expert

Zhiwen Ma, Janna Martinek, Jacob Wrubel

Class

Computational Tools and Modeling

Node Readiness Category

1: High-Temperature Electrolysis (HTE)
2: Low-Temperature Electrolysis (LTE)
1: Solar Thermochemical (STCH)

Description

This capability develops computational tools to enable the implementation of materials into a component design for assessing their performance, lifetime, and reliability through high-fidelity modeling methods. NREL component and system modeling expertise can support material integration into the hydrogen generation devices and system configuration. The component modeling tools use ANSYS or COMSOL software as a solution framework, by adding fundamental thermochemical, electrochemical, and thermomechanical models in user defined functions, for simulations from basic material properties to a full-reactor designs. NREL experts have experience in developing and applying the tools to predict material performance at service conditions and support scale-up development.

The thermochemical and electrochemical modeling tools are developed from the ground up and tailored for an individual system from basic material performance data and correlations to reduce prediction uncertainties. The modeling practices were previously successfully applied for low-temperature and high-temperature electrolyzer and solar thermochemical hydrogen process (STCH).

The capability can be used for advanced electrolysis and solar thermochemical hydrogen conversion development as a general tool for electrolyzer design or solar reactor performance optimization. The computation can be performed on NREL High Performance Computing (HPC) for large-scale and accelerated simulation. The computational tools will support the electrolyzer design, performance prediction, degradation, and life cycle predictions, and can accelerate the material implementation into a product with proper design and optimum performance. Thermal modeling methods developed for STCH process simulate the solar heat collection, chemical reaction, and component design.

Capability Bounds‎

The component modeling tools are for material scale-up and implementation in electrolysis cell and stack, and STCH reactor levels. Appropriate mathematical descriptions of the electrochemical and thermochemical processes need to be developed for any given system based on the underlying processes from either material experimental data or theoretical modeling results. The type, size, and scale of systems that can be simulated are constrained by the complexity of the underlying physical processes with appropriate mathematical descriptions, computational resources, and software licenses.

Unique Aspects‎

NREL experts developed multi-scale thermochemical/electrochemical modeling tools that have been used for material scale-up, performance, and durability improvements. The integral modeling tool accelerated implementation of electrodes or catalyst materials into electrochemical cell and stacks, or STCH materials in solar reactors. NREL has developed a thermochemical model for a STCH reactor for on-sun applications. The model integrates solar heat, thermal performance, and chemical reaction kinetics to assess STCH material performance within a solar receiver configuration under on-sun conditions. The solar simulation programs, SolarPILOT (heliostat field) and SolTrace (solar flux) developed at NREL, support concentrating solar thermal power designs through modeling of a solar field and can facilitate evaluation of differential/integral component models under full-scale system conditions.

Availability‎

We have ability in developing COMSOL and ANSYS/Fluent-based thermochemical and electrochemical CFD models for simulating the electrolysis cell and stack and STCH solar reactors. The modeling tools can predict performance and design optimization for HydroGEN material scale up. The existing computational capacity leverages NREL HPC (Eagle supercomputer) and the modeling tools can run on NREL’s supercomputing facility that has powerful computing scale and is readily available and open to both internal and external users.

Benefit‎

The capability at NREL can increase availability of computational resources and expertise to the experimental community, thereby linking experimental materials research with implications on commercial system performance. The approach will accelerate material R&D and improve the computational tools to support industry for predicting product performance and life cycle. The modeling capabilities can accelerate the integration of materials into a system for commercialization.

Images

NREL EAGLE Supercomputer

Figure 1. NREL EAGLE Supercomputer

Multiscale modeling of electrolysis cell and STCH system

Multiscale modeling of electrolysis cell and STCH system 1,2

STCH – CFD model predicted H2 generation rate and prototype receiver temperature distribution

Figure 3. STCH – CFD model predicted H2 generation rate and prototype receiver temperature distribution3

References‎

  1. Wrubel, J. A. et al. Modeling the performance and faradaic efficiency of solid oxide electrolysis cells using doped barium zirconate perovskite electrolytes. Int. J. Hydrogen Energy 1–12 (2021). doi:10.1016/j.ijhydene.20201.043
  2. Ma, Z., Witteman, L., Wrubel, J. A. & Bender, G. A comprehensive modeling method for proton exchange membrane electrolyzer development. Int. J. Hydrogen Energy (2021). doi:10.1016/j.ijhydene.2021.0170
  3. Martinek, J., Viger, R., Weimer, A.W. (2014) “Transient simulation of a tubular packed bed solar receiver for hydrogen generation via metal oxide thermochemical cycles” Solar Energy 105 pp. 613-631.