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Simulation-Based Engineering


NETL’s Simulation-Based Engineering (SBE) program, within the Crosscutting Research portfolio, supports the development and application of new, innovative, physics- and chemistry-based models, and computational tools at multiple scales (i.e., atomistic, device, process, grid, and market) in order to accelerate development and deployment of clean, advanced fossil fuel technologies. Research in this area provides the basis for the simulation of engineered devices and systems to better predictand optimize the performance of fossil energy electricity generation units. Computational design methods and concepts are vital to significantly improve performance, reduce the costs and emissions of fossil energy power systems, and enable the development, analysis, and optimization of new systems and capabilities. Current technologies of focus include integrated energy systems, advanced ultra-supercritical operation, biomass gasification, hydrogen storage and combustion, as well as carbon capture, utilization, and sequestration.

NETL’s SBE program combines technical knowledge, software development, computational power, data repositories, experimental facilities, and unique partnerships to support research into timely and accurate solutions for complex fossil energy 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, experiments, and industrial input with a focus on the following three main research areas:

  • Multiphase Flow Science
  • Advanced Process Modeling and Optimization
  • Computational Design of Materials and Components

The vast computational resources available to NETL ensure timely solutions to the most complex problems. The NETL 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 incorporated in the SBE portfolio wherever applicable to optimize performance.

NETL Resources

NETL’s SBE program supports multiphase flow science (MFiX) and advanced process simulation (IDAES) research. Within 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 these capabilities are relevant to the current issues, areas of need, and emerging trends of the Fossil 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.


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 an extremely diverse range of multiphase flow applications. MFiX has been utilized for complex fossil energy applications including gasification with biomass for hydrogen production (negative carbon emission), carbon capture using solid sorbents or liquid solvents, and chemical-looping combustion of gaseous and solid fuels. MFiX Software Suite has over 6,700 registered users and is the national leading platform for computational fluid dynamics code. You can learn more on MFiX's website.


Advanced Process Simulation - NETL’s Institute for the Design of Advanced Energy Systems (IDAES) optimizes the design and operation of complex, interacting technologies and systems by providing rigorous modeling capabilities to increase efficiency, lower costs, increase revenue, and improve sustainability of power generation and electricity distribution. 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. IDAES enables users to efficiently search vast, complex design spaces that cannot be adequately explored with existing tools 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 Discover the full capabilities of IDAES.


Computational Design of Materials and Components - 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.

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 technologies. 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. 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 CCSI.


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NETL implements this effort as part of DOE’s Crosscutting Research Program.
Technology area contact:

Sydni Credle

HQ Program Manager
Sam Thomas

Program Manager:
Kourosh Kian