Data management and simulation support accelerating carbon capture through computing

The Carbon Capture Simulation Initiative (CCSI) project has developed and deployed scientific infrastructure called the CCSI Toolset. The CCSI Toolset provides state-of-the-art computational modeling and simulation tools to accelerate the commercialization of carbon capture technologies from discovery to development, demonstration, and ultimately the widespread deployment to hundreds of power plants. Carbon capture technologies have the potential to dramatically reduce the carbon emissions from power plants. The CCSI Toolset provides end users in industry with a comprehensive, integrated suite of leading-edge, scientifically validated models with simulation, uncertainty quantification, optimization, risk analysis and decision making support. The CCSI Toolset has at its core an integrated framework that enables execution of simulations and workflows including optimization and uncertainty parameter sweeps using a wide variety of computing platforms including desktops, clusters, Clouds, and HPC systems. The integration framework enables the running of a variety of commercial process simulation packages as well as custom simulators. Moreover, the framework enables scientists to run and manage thousands of concurrent simulations to perform optimizations and uncertainty quantification. Components of the CCSI Toolset are connected through the use of a data management system that stores data to a repository and enables the tracking of provenance for each simulation as well as its associated components. The data management system tracks all the configurations, models, simulations, and results created during the design of a carbon capture system and supports the design life-cycle as well as decision making. The primary contribution of this paper is thus the design and implementation of the integration framework within the CCSI Toolset, which provides both data management and simulation support for CCSI. This integration framework has been deployed and is in use by several groups of researchers and commercial entities.