Simulation-Based Engineering

NETL’s Simulation-Based Engineering (SBE) program guides a multidisciplinary approach comprising software development, computational power, data repositories, experimental facilities, and unique partnerships to support research into timely and accurate solutions for sustainable energy and carbon management systems. Analysis and visualization tools are manipulated to gain scientific insights into complex, uncertain, high-dimensional, and high-volume datasets. The information generated is then collected, processed, and used to inform research that combines theory, computational modeling, advanced optimization, physical experiments, and industrial input with a focus on the following three main research areas:

  • Advanced Process Simulation
  • Multiphase Flow Science
  • Computational Materials Design

The extensive computational resources available to NETL ensure timely solutions to the complex problems associated with advancing power sector technologies towards deep decarbonization and sustainable energy. NETL’s Joule supercomputer is one of the world’s fastest and most energy-efficient, intended to help energy researchers discover new materials, optimize designs, and better predict operational characteristics. Speed-up is also achieved through research in modern graphical processing unit computing as well as the implementation of reduced-order models when appropriate. Furthermore, the latest advances in artificial intelligence and machine learning are utilized in the SBE portfolio wherever applicable to optimize performance.

NETL’s SBE program develops innovative physics- and chemistry-based models and computational tools at multiple scales (i.e., atomistic, device, process, grid, and market) to help achieve DOE’s strategic vision through targeted RD&D efforts. These include integrated energy systems and advanced ultra-supercritical operation, gasification of sustainably sourced carbon-based feedstocks, and hydrogen storage and combustion technologies to support the Hydrogen with Carbon Management infrastructure and DOE’s Hydrogen Shot goals. SBE also supports technologies for carbon capture (both point source capture and carbon dioxide removal), utilization, and reliable storage and transport to support both industrial and domestic carbon management goals.

NETL Resources

NETL’s SBE program enables multiphase flow science (through MFiX) and advanced process simulation (through IDAES) research to support the DOE Net-Zero greenhouse gas emissions goals. With each platform, NETL leads a consortium of partners at other National Laboratories and universities via field work proposals and extramural research projects for continual code improvement and the development of additional capabilities. Industrial stakeholders are integral to ensure that these capabilities are relevant to the current issues, areas of need, and emerging trends of the fossil and sustainable energy generation units and can be widely applicable to other industries. NETL has sponsored stakeholder engagement and multiphase flow workshops to bring together industry and academia to identify R&D priorities and ensure that key technologies will be available to meet the demands of future advanced power systems.


Advanced Process Simulation - NETL’s Institute for the Design of Advanced Energy Systems (IDAES) integrated platform utilizes the most advanced computational algorithms to enable the design and optimization of complex, interacting energy and process systems from individual plant components to the entire electrical grid. IDAES represents a paradigm shift as the only fully equation-oriented platform with integrated support for steady-state design, optimization, dynamic operations, data reconciliation, parameter estimation, and uncertainty quantification of complex energy and chemical processes. IDAES uniquely supports the process modeling lifecycle, from conceptual design to dynamic optimization and control by providing rigorous modeling capabilities to increase efficiency, lower costs, increase revenue, and improve sustainability of power generation and electricity distribution. IDAES enables users to efficiently search vast, complex design spaces to discover the lowest-cost, most environmentally sustainable solutions. The extensible, open platform empowers users to create models of novel processes and rapidly develop custom analyses, workflows, and end-user applications NETL personnel work closely with stakeholders and partners to outline issues, emerging trends, and areas of need and identify R&D priorities to ensure that the key technologies will be available to meet the demands placed on future advanced power systems.

Multiphase Flow Science - NETL has developed the Multiphase Flow with Interphase eXchanges (MFiX) software suite, which is the world’s leading open-source design software for comparing, implementing, and evaluating multiphase flow constitutive models. These tools provide an accurate, validated, and cost-effective capability to design, optimize, scale up, and troubleshoot a diverse range of multiphase flow applications. MFiX has been utilized for complex energy applications including gasification with biomass and municipal solid waste gasification for hydrogen production (negative carbon emission) and biofuel production, carbon capture using solid sorbents or liquid solvents, and chemical-looping combustion of gaseous and solid fuels. The MFiX Software Suite has over 8,000 registered users and is the national leading platform for computational fluid dynamics (CFD) code. Model development and refinement is achieved through in-house research together with external partnerships to harness cutting edge CFD expertise across the country.


Computational Materials Design - Computational materials design utilizes modeling tools to enable rapid design and simulation of new and novel alloys suitable for high-temperature, high-pressure, corrosive environments of an advanced energy system. Computational methods are also used to provide validated models capable of simulating and predicting long-term performance and failure mechanisms of the newly developed materials with specific emphasis on durability, availability, and cost. Similarly, component-scale modeling develops insight into fossil plant challenges and mitigation solutions using novel modeling tools. The program utilizes physically informed models of industrial components under cyclic loading, long-duration stress, and high-temperature exposure to generate practical and cost-effective solutions to reduce plant failures and extend plant life. NETL personnel work closely with external researchers and partners to identify R&D priorities in computational material design and to meet future trends and areas of need.

Additional Links and Resources


NETL’s Computational Science & Engineering (CSE) Directorate develops science-based simulation models, mathematical methods and algorithms, and software tools required to address the technical barriers to the development of next-generation and advanced technologies and carbon management approaches that lead to deep decarbonization and sustainable energy resources. CSE works together with other directorates at NETL to generate information and understanding beyond the reach of experiments alone. Through the integration of experimental information and computational sciences, scientists and engineers can simulate variations more efficiently while saving time, money, and materials. Learn more about the CSE directorate.


Incubated through the SBE program, the Carbon Capture Simulation for Industry Impact (CCSI2) is a partnership among national laboratories, industry, and academic institutions that will apply cutting-edge 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 to achieve a carbon pollution-free power sector by 2035 and put the United States on an irreversible path to a net-zero economy by 2050. The CCSI2 initiative will apply the advanced simulation tools developed by its predecessor project, the Carbon Capture Simulation Initiative (CCSI). The CCSI Computational Toolset is a comprehensive, integrated suite of validated science-based computational models, the use of which will increase confidence in equipment and process designs, thereby reducing the risk associated with incorporating multiple innovative technologies into new carbon capture solutions. The scientific underpinnings encoded into the suite of models will also ensure that learning will be maximized through development of successive technology generations. Learn more about CCSI2.

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NETL implements this effort as part of DOE’s Hydrogen with Carbon Management Research Program.