Computational and Basic Sciences (CBS) is a focus area of the National Energy Technology Laboratory's Office of Research and Development (ORD). ORD's other focus areas are Energy System Dynamics, Geological and Environmental Sciences, and Materials Science and Engineering. Scientists and engineers in ORD conduct research at NETL's advanced research facilities in Morgantown, WV; Pittsburgh, PA; and Albany, OR, and at various offsite locations.

CBS develops and uses physics-based simulations to help overcome the technical barriers associated with the development of highly efficient, environmentally acceptable energy technologies and processes. These simulations range from the atomic/molecular-scale, to the device- and plant-scale, generating information beyond the reach of experiments alone by integrating experimental and computational sciences. Working with the CBS is a collaboration of industrial, governmental, and academic research organizations worldwide.

Core Competencies

• Computational Chemistry: CBS provides atomic insight into the behavior of materials and chemical processes and can correlate molecular scale structure and property information to practical performance of materials and processing conditions of interest. This understanding is used to study systems and chemical processes such as catalysts for fuels, dense membrane systems with improved gas separation properties, surface corrosion, fuel cell processes, and novel nanostructured materials for gas storage and separation (e.g., H₂ separation and CO₂ separation and absorption). Kinetic Monte Carlo simulation methods are being developed to study processes at appropriate length and time scales.
• Computational Fluid Dynamics (CFD) and Multiphase Flow: CBS is applying CFD to model devices such as gas turbine combustors, solid oxide fuel cell system components, gasifiers, solid phase combustion systems, syngas and flue gas clean up systems, liquefied natural gas plumes, and carbon capture technologies. To model gas-solids flow phenomena, CBS developed the open source software Multiphase Flow with Interphase Exchange (MFIX) and its underlying physics and numerical techniques. CBS also developed the C3M chemistry module to incorporate gasification chemistry into CFD models.
• High-performance Computing: CBS is developing the capability to conduct high-resolution simulations by running MFIX on tens of thousands of cores on high-performance computers.
• Multi-scale Modeling: CBS has developed the advanced process engineering co-simulator (APECS) software to model a power plant in its entirety, including detailed models of critical equipment items.
• Development of Advanced Diagnostic Tools: CBS is developing these tools to generate gas-solids interaction data for multiphase flow model development, verification, and validation.
• Process Simulation and Optimization: CBS is accelerating the development of innovative process systems to optimize the fossil energy plant lifecycle, from process synthesis and design to plant operations. Models are also being developed that consider uncertainties in operating conditions while optimizing integrated power plant and water management systems.

Key Facilities

• AVESTAR™ Center: The Advanced Virtual Energy Simulation, Training and Research (AVESTAR) center focuses on R&D and training for operation and control of advanced energy systems and includes real-time dynamic simulators with operator training systems (OTS) and immersive training systems (ITS).
• Computer clusters: The CBS computational work is primarily conducted using computer clusters that have a combined power of 60 teraflops. Using computer clusters consisting of both central processing units (CPUs) and graphical processing units (GPUs), CBS researchers are developing a world-class modeling and high-performance computing infrastructure to aid the development of clean, next-generation fossil energy technologies.
• Visualization: The visualization capabilities include a 12-panel tiled LCD display, a large 3D immersive display, and a portable 3D immersive display. The primary scientific visualization software applications used are ParaView and Ensight. 3D Studio is used to create 3D geometry. Chromium is used to distribute graphics across the multi-screen displays. VTK and OpenSceneGraph are also used when creating specialized visualization software.
• Cold Flow Experiments: The multiphase flow science computational work is supported with world-class experimental facilities. A large-scale circulating fluidized bed, a single particle lab, and a small scale chemical looping unit are all highly instrumented and generate data over a large range of operating conditions. This data is being used to gain fundamental understanding of gas-solids interactions and provide data for multiphase development, verification, and validation.

Recent Achievements

• Deployed high-fidelity, real-time dynamic simulators and 3D virtual immersive training systems for an IGCC power plant with carbon capture at the NETL AVESTAR Center.
• Developed a novel theoretical procedure to screen solid materials for CO₂ capture by combining density functional theory with lattice vibration phonon calculations.
• Provided atomic insight into the chemical processes that affect the performance of catalysts and membranes.
• Discovered promising ionic liquids that can separate CO₂ from H₂ identified using molecular dynamics and Monte Carlo simulations.
• Elucidated the chemistry of H₂S decomposition on various transition and noble metal surfaces and studied the mechanism of H₂ dissociation on metal sulfide surfaces (Pd4S).
• Identified radiation sub-models suitable for oxy-fuel combustion conditions.
• Developed computational models of an oxy-fuel system and gaseous and solids chemical looping combustor fuel reactors.
• Developed, with several partners, a methodology to couple fluid dynamics with process flow sheet simulation. This research won an R&D 100 Award.
• Improved interactivity and throughput for large-scale visualization with MFIX multiphase flow solver using GPU-based acceleration.
• Developed object-oriented parallel C++ software to construct a proper orthogonal decomposition (POD) basis for a spouted bed reduced order model (ROM) and verified that the basis and POD modes generated were within 0.01 relative error of the solution generated using MFIX.
• Initiated the world's most comprehensive benchmarking of fluid dynamic models by posting fluidization tests on the internet as a challenge problem.
• Received the Federal Laboratory Consortium National Award for Excellence in Technology Transfer for the Virtual Engineering Process Simulator Interface.
• A patent application has been filed for a high-speed particle imaging (HSPI) system developed by CBS scientists. High concentration particle flow is critically important to many chemical, energy, biological, and food processes. HSPI is already being used in industrial applications, including fluidized beds and gasifier flow fields, and is now being applied to study hemodynamics in an oxygen catheter that functions as an artificial lung. Plans are underway to use HSPI to visualize drill tip behavior during experiments using NETL's ultra-deep single cutter drilling simulator.
• Conducted the third workshop on multiphase flow science in Pittsburgh, PA. Over 100 researchers from around the world attended the workshop and a special issue of Powder Technology will incorporate selected papers from the workshop.
  

Doing Business with Us
NETL, the research arm of the U.S. Department of Energy's Office of Fossil Energy, is advancing cost-effective and environmentally sound technologies to meet the nation's energy challenges. The Laboratory develops technologies and processes that answer pressing energy issues and provides our Nation's policymakers with the scientific information they need to set sound energy policy.

NETL welcomes opportunities to work with academia and the private sectors to develop and commercialize energy and environmental technologies. We frequently use Cooperative Research and Development Agreements (CRADAs) with the private sector. We also enter into license agreements for applying our inventions, and we make our laboratories and scientists in available for work-for, or work-with-others arrangements.

• Focus Area Leader: Madhava Syamlal, (304) 285-4685
• Director, Chemistry & Surface Science Division, Charles Taylor, (412) 386-6058
• Director, Computation Science Division, Chris Guenther, (304) 285-4483