National Energy Technology Laboratory Dirk Van Essendelft (PI) Terry Jordan, Philip Nicoletti, Tingwen Li (Team Members) Multiphase Flow Team, CSED August 13, 2015 Recent Developments and Accomplishments in C3M

What Does C3M Bring to the User? – Easy, Intuitive, Reliable, and Graphical User Interface – Comprehensive interface between reliable sources of kinetic data and reacting, multi-phase CFD models – “Virtual Kinetic Laboratory” for quickly assessing the validity of a chemical equation sets before going to full scale, expensive models – Seamless formatting and units management for code specific implementation – Advanced Chemistry Analysis and Development Tools – Open source for collaboration and development What is C3M? C3M is Chemistry Support for the Computational Modeler 124+ User Downloads Since April 1st 100+ Version 2015 Downloads 124+ User Downloads Since April 1st 100+ Version 2015 Downloads

Recent Developments in C3M Virtual Experimental Capability (TGA/Drop Tube)Neural Network Surrogates User Defined Chemistry 1) Select Species 2) Define Chemistry User Defined Modules

Neural Network Pyrolysis TGA Demonstration

Neural Network Gasification Demonstration

Adaptive NN Training – Next Generation Technology

User Defined Chemistry and Module Demonstration

1.US-Canada Clean Energy Dialogue (CANMET Collaboration) – Work with CANMET to compare the Neural Network surrogate model to their existing CFD models and data – Work with CANMET to integrate the ROM based model of their PWR style test reactor and do a UQ study with it 2.Direct from Experiment to Modeling Capability – Collaborate with Advance Combustion folks – Direct from TGA to CFD capability 3.Large Model Reduction Using Neural Networks – Apply our advanced Neural Network Training Ability to large scale chemistry problems like advanced hydrocarbon combustion (many hundred step mechanisms) using and reduce them to a Neural Network that can run in a large scale CFD simulation 4.OpenFOAM Support – Write an exporter for OpenFOAM (another popular multiphase, open source CFD code) Where Do We Go from Here?

Move From an Ad Hoc Research Code to Finalized and Polished – Check against all sources of information, units – Annotate Equation – Finalize Export Code Acts as Benchmark Point to Ensure Consistency Subtask 2.3: Verify and Finalize Existing Gasification Chemistry

Subtask 2.3: Neural Network Surrogates Basic/Traditional C3M Limited Local Information Low Accuracy No Speed Sacrifice Unknown Error Very Litd. Complexity

Subtask 2.3: Neural Network Surrogates Limited Domain Scale Information Limited Local Information Explicit Surrogate C3M Medium Accuracy Small Speed Sacrifice Known Error Limited Complexity

Subtask 2.3: Neural Network Surrogates Unlimited Local Information Unlimited Domain Scale Information Reaction Rates Neural Network C3M High Accuracy Small Speed Sacrifice Known Error Unlimited Complexity

Subtask 2.3: Neural Network Surrogates Simplified PSDF Riser Model Proof of Concept for Surrogate Implementation Functioning reacting model Not Validated, still in alpha release form