The HPC4Mterials program has funded two rounds of solicitations. Details about each of the projects are included below.

The latest round of selectees was announced in July of 2019 for the Fall 2018 solicitation.

Fall 2018

The Office of Fossil Energy

  • Electric Power Research Institute, Inc. and ORNL will collaborate to develop detailed modeling of the thermal hydraulics, heat transfer, and steam-side oxide growth in heat recovery steam generators (HRSGs) in a project titled “Advanced Thermal-Hydraulic Model of Heat Recovery Steam Generator”.
  • NovoNutrients will partner with NREL to improve CFD models to identify optimally efficient and productive bioreactor designs and operating conditions for NovoNutrients’ fermentation technology in a project titled “CFD Simulation of Aerobic Gas Fermentation to Enable Commercial Conversion of CO2 into Aquaculture and Animal Feed”.

The Vehicle Technologies Office

  • In collaboration with ORNL, AK Steel aims to develop microstructure-based transformation models to predict austenite stability in a project titled “Thermo-Mechanical Forming Process Development to produce Tailored Strength Automotive Structural Components”.
  • PPG will partner with PNNL and LLNL to accelerate new structural adhesive development for lightweight materials through an improved understanding of interfacial chemistry upon aging in project titled “Simulated Adhesive Response to Aging”.

Heat Recovery Steam Generators

Principle Investigator: Tom Sambor, Electric Power Research Institute, Inc. (EPRI)
National Lab Partner: Marc-Olivier Delchini, Oak Ridge National Laboratory
Funding DOE Office: Office of Fossil Energy

Summary: Heat recovery steam generators (HRSGs) are an integral part of combined-cycle power plants. Modern HRSGs operate at elevated temperatures which are likely to increase as future generations of gas turbines (GTs) are implemented. Steam-side oxidation is a concern at elevated temperatures due to potential exfoliation, leading to local overheating and downstream solid particle erosion (SPE) damage to critical equipment. This type of damage reduces plant performance and reliability and increases heat-rate and maintenance costs. Predicting when and where oxide growth and exfoliation will occur first requires detailed knowledge of local metal temperatures. These temperatures are difficult to calculate due to the largely differing time scales of occurrence and underlying causes. Detailed modeling of the thermal hydraulics [1] [2], heat transfer, and steam-side oxide growth in HRSGs may provide better understanding of temperature distribution and valuable insight for operators, manufacturers, and materials experts to ensure effective materials selection, development of new materials or repurposing of existing materials, development of appropriate use guidelines, and determination of specific regions requiring replacement and/or new alloy concepts.

Schematic of a legacy HRSG

Schematic of a legacy HRSG including high- and low-pressure components. Numerical results of an inlet duct burner are included in the left and right top corners.

Productive Bioreactor Designs

Principle Investigator: Brian Sefton, NovoNutrients
National Lab Partner: Jonathan Stickel, National Renewable Energy Laboratory
Funding DOE Office: Office of Fossil Energy

Summary: NovoNutrients’ fermentation technology uses energy from hydrogen to transform industrial CO2 emissions into premium animal feed ingredients and other valuable products. A single NovoNutrients’ commercial manufacturing plant will capture and convert over 200,000 tons/yr of CO2 into over 100,000 tons/yr of high-protein feed. Key to the rapid and widespread deployment of the technology is maximization of its productivity and energy efficiency. Robust, physically-based computational models of the technology will significantly increase productivity and efficiency, accelerating NovoNutrients’ technology to manufacturing scale. NREL has unique capabilities for creating and running such computational models. NREL’s existing aerobic bioreaction CFD models will be adapted to NovoNutrients’ gas fermentation (CO2, H2, O2) technology. The multiphysics CFD simulations require thousands of HPC node hours to simulate the complex geometries and contents of NovoNutrients’ industrial bioreactors. The experimentally validated CFD models will be used to identify optimally efficient and productive bioreactor designs and operating conditions..

Thermo-Mechanical Forming Process

Principle Investigator: Dr. K.S. Raghavan, Ph.D., P.E., M.B.A., AK Steel Corporation
National Lab Partner: Dr. Xiaohua Hu, Ph.D., Oak Ridge National Laboratory
Funding DOE Office: Vehicle Technologies Office

Summary: In third generation advanced high strength steels (AHSS) and particularly in lean metastable austenitic stainless grades, there is considerable potential to alter the transformation characteristics through variation of process parameters, particularly temperature and deformation, and through changes in chemical composition. This proposal aims to utilize this known phenomenon to develop microstructure-based transformation models to predict austenite stability as a function of chemical composition, strain level, deformation mode, temperature, and strain rate. The ultimate intent is to develop a thermo-mechanical forming process to produce automotive structural components with spatially tailored properties by controlling deformation and the volume concentration of martensite in different regions of the component. Since the temperature range needed to utilize this effect is near room temperature, 0 ℃ to 250 ℃, this approach to obtaining structural components with tailored strength is estimated to be 75% more energy efficient than hot stamping method, which is widely used today.

automotive component that would be benefit from thermo-mechanical formin

Typical automotive component that would be benefit from thermo-mechanical forming process development

Adhesive Development for Lightweight Materials

Principle Investigator: Martin Losada, PPG Industries, Inc DBA PPG Coatings and Resins R&D
National Lab Partner: Ram Devanathan, Pacific Northwest National Laboratory, Nir Goldman, Lawrence Livermore National Laboratory
Vehicle Technologies Office

Summary: PPG, PNNL and LLNL propose to apply classical molecular dynamics simulations and density functional tight binding calculations to fundamentally understand the influence of water, a descriptor for aging, on the chemistry and adhesion properties of epoxy-based adhesives joined to lightweight substrates. New structural adhesives are needed to mitigate the corrosion and thermal expansion issues associated with joining dissimilar lightweight materials, but adhesive developers lack a fundamental understanding of the chemistry that occurs in the adhesive as the joint ages. Formulators currently rely on designed experiments, iterative formulation and testing, and lengthy exposure tests to assess whether a given adhesive will pass or fail after aging. The output of the new models developed under this program could shorten new adhesive development time by 75% to accelerate new structural adhesive development for lightweight vehicles while providing real insight into why different adhesive chemistries succeed or fail.

modeling the hygroscopic aging effects

This project is focused on modeling the hygroscopic aging effects on bulk adhesives.

Winter 2018

The Office of Fossil Energy

  • Strategic Power Systems, Inc. (SPS) will partner with ORNL to advance fusion of total plant data in a project titled "Utilizing High Performance Computational Analysis to Characterize the Operating Envelope of Various NGCC Operating Technologies – Quantifying Efficiency, Availability, and Durability of Critical Hot Gas Path Hardware and Assessing the Impact on other Downstream Systems or Components across Cyclic Operating States".
  • Strategic Power Systems, Inc. (SPS) will partner with NETL to develop reduced order models to optimize plant operation to reduce failures due to cyclic operation and for predictive maintenance in a project titled "An Investigation of the Effect of Cyclic Operation on HRSG and Coal-fired Boiler Tubes – Failures Induced by High Thermal Stress and Component Fatigue – An Opportunity for Predictive Maintenance".
  • United Technologies Research Center (UTRC) will partner with LLNL to improve the corrosion resistance of metals used in fossil fuel-based energy processes in a project titled "Understanding Complex, Coupled Mechanisms of Oxidation and Hot Corrosion Degradation with Computational Models".
  • Pratt & Whitney will partner with ORNL to improve gas turbine abradable materials in a project titled "Predicting Limit Rub Response in Advanced Gas Turbine Engines".
  • Siemens Energy Inc. will partner with LANL to understand crack nucleation from forging flaws in a project titled "High-Performance Particle-Based Modeling of Damage Nucleation from Forging Flaws in Fossil Power Generation Rotor Components".

The Vehicle Technologies Office

  • Carpenter Technology Corporation will partner with LLNL to develop a predictive model of APB energy for superalloys to improve the "virtual synthesis" process in industry in a project titled "Development of a Predictive Model of Antiphase Boundary Energy for L12 Strengthened Superalloys".
  • Ford Motor Company will partner with ORNL to advance an innovative meso-scale peridynamic modeling technology using high-performance computing to predict the performance of CFRP products for automotive applications in a project titled "An Advanced Meso-Scale Peridynamic Modeling Technology using High-Performance Computing for Cost-Effective Product Design and Testing of Carbon Fiber Reinforced Polymer Composites in Light-weight Vehicles".

The Fuel Cell Technologies Office

  • Skyhaven Systems, LLC will partner with SNL to create an advanced reactor model to account for spatial and temporal variation of heat and mass transfer in a project titled "Efficient and Safe Hydrogen Refueling of Fuel Cell Vehicles from an Emergency Chemical Hydride Storage Source".
  • Shell International Exploration and Production will partner with ORNL to optimize reactor design and scale up of hydrogen production from methane in a project titled "Simulation of Transport Phenomena in Molten Media Reactors".

Fusion of Total Plant Data

Principle Investigator: Salvatore A. DellaVilla Jr., Strategic Power Systems, Inc. (SPS)
National Lab Partner: Dr. Dongwon Shin, Oak Ridge National Laboratory
Funding DOE Office: Office of Fossil Energy

Summary: This project will focus on field experience data, past and present, with a specific emphasis on understanding the influence and value that data has in the current energy market. The project will address the present and future need for high fidelity equipment data (at a component level of detail and lower) to not just support engineering efforts for product evolution, but also to characterize the operating environments of critical hot gas path parts (and other downstream systems/components). This knowledge is important to influence effective Operations & Maintenance (O&M) strategies by quantifying the Efficiency, Availability, and Durability issues of various NGCC technologies across the operating cycle. The project will advance the notion that the fusion of total plant data, through transformation and analysis, in combination with subject matter expertise is essential for effectively optimizing performance and availability; executing and delivering on the promise of “Big Data” and advanced analytics.

process flow

Model the Operation of HRSG to Predict Crack Growth, Oxide-scale Exfoliation, and Other Failure Modes

Principle Investigator: Salvatore A. DellaVilla Jr., Strategic Power Systems, Inc. (SPS)
National Lab Partner: George Richards, National Energy Technology Laboratory
Funding DOE Office: Office of Fossil Energy

Summary: This project will utilize field data, available in the ORAP® system, to assess the operation of NGCC and coal-fired plants in cyclic duty. The emphasis will be on HRSG and coal-fired boiler operating conditions and failure experience related to tube failures. The project will be based on high-fidelity data available in ORAP through the collection of near real-time process data characterizing the operating environment and dynamic conditions, from start-up to shut-down, that affect the HRSG and coal-fired boiler (i.e. the boiler tubes). It is important to understand the operating environment to assess the influence of the cyclic start-stop cycles, time at temperature, and other operating conditions that can be seen in the data, with their possible impact on the life and reparability of the boiler tubes. This knowledge is important to influence/develop a predictive operations and maintenance strategy to improve performance, increase life, and reduce cost.

sample field data analysis

Fossil Fuel-based Energy Processes

Principle Investigator: Dr. Kenneth Smith, United Technologies Research Center
National Lab Partner: Brandon Wood, Lawrence Livermore National Laboratory
Office of Fossil Energy

Summary: To improve the efficiency of fossil fuel-based energy processes, increasingly higher operating temperatures are needed, where hot corrosion and oxidation attack is greatly enhanced. This attack leaves metal surfaces and substrates vulnerable to accelerated degradation and premature failure. Hot corrosion is becoming an increasingly important issue. Due to the complex and poorly understood chemical and physical interactions in the operating environment, a multi-scale computational approach is proposed to elucidate the underlying controlling mechanisms, guide experiments to accelerate protective coating evaluation, and material design/selection. Understanding oxidation and oxide stability is the first step to identify routes for hot corrosion attack. This program will incorporate LLNL expertise in computational modeling and UTRC testing and analysis activities to construct an integrated framework coupling large-scale quantum chemical simulations of surface kinetics with mass transport through a phase-field model to understand initial oxidation of Ni-Cr-Al alloys of interest for high-temperature turbines.

Fossil Fuel-based Energy Processes

Prediction of Al-Si Abradable Conditions in Gas Turbine Applications

Principle Investigator: Dr. William J. Joost, Pratt & Whitney
National Lab Partner: Dr. Xin Sun, Oak Ridge National Laboratory
National Lab Partner: Office of Fossil Energy

Summary: Gas turbine engines experience “rub” when the rotating blades come in contact with a static abradable coating. This results in extreme strain rates and dynamics inside a high temperature/high pressure environment. Current rub models are phenomenological and cannot be relied on to reduce the testing required for certification. More accurate predictions are needed.

Pratt & Whitney, together with Oak Ridge National Laboratory, therefore proposes a HPC4Mtls program addressing this lack of predictive capability by demonstrating a multi-scale, finite element approach to simulating abradable coating behavior during limit rub events. The team will construct microstructural finite element models based on digitized abradable microstructures and simulate responses under relevant conditions. High-fidelity simulations will be used to produce a reduced-order model suitable for simulating engine behavior improved gas.

More accurate rub predictions benefit the U.S. energy future by enabling improved gas turbine designs, greater efficiency and performance, and reduced development costs and times.

Understanding Crack Nucleation

Dr. Kai Kadau and Santosh Narasimhachary, Siemens Energy Inc.
Dr. Turab Lookman, Los Alamos National Laboratory
National Lab Partner: Office of Fossil Energy

Summary: Gas turbine components for the energy sector, such as turbine blades and rotor disks, are exposed to extreme operating conditions. Safe and reliable operation requires robust component life prediction methodologies for a variety of materials and failure mechanisms. In particular, unavoidable forging flaws in heavy duty gas turbine rotor components are challenging to describe with engineering methods. Destructive tests and evaluations can generate data for only a few specific rotor steels and operating conditions, leading to conservative engineering life estimations. We propose the utilization of HPC particle-based simulation methods in order to understand crack nucleation from forging flaws. Together with Siemens’ advanced materials testing and inspection capabilities, more accurate life prediction methods will be developed. By enabling reliable operation at higher temperatures and loads, these new high fidelity methods will support higher (> 65%) efficiency gas turbines and increased operational flexibility, accommodating the emerging energy mix of fluctuating renewable and fossil sources.

creating more accurate rub predictions

Development of a Predictive Model of Antiphase Boundary Energy for L12 Strengthened Alloys

Principle Investigator: Mario E. Epler, Carpenter Technology Corporation
National Lab Partner: Timofey V. Frolov, Lawrence Livermore National Laboratory
Funding DOE Office: Vehicle Technologies Office

Summary: L12 strengthened superalloys are critical materials for high-temperature, high-stress, high-performance applications in aerospace, energy, and transportation industries. Design of new superalloys with better high temperature performance is critical to increase efficiency and reduce fuel consumption, extend component life, and enable new design envelopes including engine light weighting. To accelerate the design process, the trend in industry is to “synthesize” novel materials virtually using computational materials science and materials informatics, with properties, including strength, being predicted computationally in lieu of costly and time-consuming experiments. For L12 strengthened superalloys, antiphase boundary (APB) energy is one of the most important properties for the strength prediction; however, there are no tools currently available that are suitable for applied research. Developing a predictive model of APB energy for superalloys will improve the “virtual synthesis” process in industry, enabling and accelerating the development of novel materials with improved high temperature properties, manufacturability, and cost targets.

virtual synthesis process

Advancing Meso-Scale Peridynamic Modeling

Principle Investigator: Danielle Zeng, Ford Motor Company
National Lab Partner: Pablo Seleson, Oak Ridge National Laboratory
Funding DOE Office: Vehicle Technologies Office

Summary: Carbon Fiber Reinforced Polymer (CFRP) composites have been identified as a key enabling technology to reduce energy consumption in modern light-weight vehicles. The advanced CFRP products also offer many other advantages compared to metal parts in light-weight vehicles, including high strength, high stiffness, and corrosion resistance. The cost-effective product design and testing of high strength-to-weight ratio CFRPs is currently in a rapid evolution driven by the demand of energy-efficient transportation and low-cycle car design/manufacturing time. In this work, we propose an innovative meso-scale peridynamic modeling technology using high-performance computing to predict the performance of CFRP products for automotive applications.

automotive part made with CFRP

Model Spatial and Temporal Variation of Heat and Mass Transfer in Lithium Hydride Water Based Hydrogen Refueler

Principle Investigator: Dr. Michael C. Kimble, Skyhaven Systems, LLC
National Lab Partner: Dr. Gabriela Bran-Anleu, Sandia National Laboratory
Funding DOE Office: Fuel Cell Technologies Office

Summary: To help lessen fears of fuel cell vehicle owners running out of hydrogen fuel, an emergency hydrogen refueler is being developed that is stored in the vehicle’s trunk. This refueler contains lithium hydride that once activated with water releases hydrogen gas refilling the vehicle to travel 50 miles to a hydrogen refueling station. Unfortunately, the reaction process also produces a lithium hydroxide film that coats unreacted lithium hydride stopping the reaction process. This lowers the lithium hydride reaction conversion to 20-30%, a consequence that produces much less fuel in the vehicle along with an inefficient refueler that is costly, heavy, and bulky. A 100% reaction conversion is needed that can be attained by managing the exothermic reaction and the water distribution throughout the lithium hydride packed bed. Advanced modeling of the reactor is needed accounting for spatial and temporal variations of heat and mass transfer along with variable reaction rates.

model of reactor

Production of Carbon and Hydrogen

Principle Investigator: Leonardo Spanu, Shell International Exploration and Production
National Lab Partner: Ramanan Sankaran, Oak Ridge National Laboratory
Funding DOE Office: Fuel Cell Technologies Office

Summary: The simultaneous production of carbon and hydrogen from methane is a viable pathway for monetizing the vast reserves of US natural gas. Hydrogen is a central molecule for the chemical and petroleum refinery industry and has the potential to play a role as an energy carrier for future energy systems and mobility. Solid carbon -with the appropriate morphology- could be utilized in materials for numerous applications, ranging from rubbers, lightweight composites, soil enhancer, electrodes for energy storage devices, etc. Liquid (metals and/or salts) bubble column reactors1 operating at T>1000°C allow the conversion of methane into hydrogen without CO2 emission. The low-density carbon floats on top of the liquid surface, allowing an easier removal, compared to other reactor concepts for methane pyrolysis. The purpose of this proposal is to simulate heat and mass transport phenomena in a liquid bubble column reactor for the production of carbon and hydrogen. The goal is to investigate and understand reaction engineering parameters that are crucial for reactor design and scale up.

simulated heat and mass transport phenomena in a liquid bubble column reactor


HPC4Mtls seedlings established the program infrastructure with a focus on challenges in a broad range of energy intensive industries.

  • Arconic Inc. will partner with LLNL and ORNL to develop advanced understanding of the non-equilibrium metallic phases established during metal additive manufacturing (AM) processes in a project titled “Multiscale Modeling of Microstructure Evolution During Rapid Solidification for Additive Manufacturing.”
  • Vacuum Process Engineering, Inc. will partner with SNL to improve the mechanical lifetime of compact microchannel heat exchangers (MCHEs) in a project titled “Compact Diffusion Bonded Heat Exchanger Fatigue Life Simulations.”

Multiscale Modeling of Microstructure Evolution During Rapid Solidification for Additive Manufacturing

Principle Investigator: Tyler E. Borchers, Arconic Inc.
National Lab Partner: Tomorr Haxhimali, Lawrence Livermore National Laboratory and Jean-Luc Fattebert, Oak Ridge National Laboratory

Summary: The project aims to developing the advanced understanding and data necessary to establish the processing-microstructure relationship for metal additive manufacturing (AM). Using high-performance computing and multiscale modeling capabilities, the team proposes to simulate the highly non-equilibrium kinetic behaviors of solute chemistry at an overdriven liquid/solid interface and their impact on rapidly solidified microstructures during AM. In particular, the team will (1) employ large-scale classical molecular dynamics (MD) simulations to investigate the kinetic behaviors of interfacial atoms at or near a rapidly migrating liquid/solid interface; and (2) apply the MD-derived non-equilibrium interfacial parameters to a mesoscopic phase-field model to analyze the effects of the non-equilibrium interfacial chemistry on the solidification microstructure during AM. Research will provide the essential kinetic information for tailoring mechanical performances of AM alloys by controlling their solidification microstructures.

Extend Mechanical Lifetime Performance of Compact Microchannel Heat Exchangers (MCHEs)

Principle Investigator: Carl P. Schalansky, Vacuum Process Engineering, Inc.
National Lab Partner: Blake Lance, Sandia National Laboratories

Summary: Compact microchannel heat exchangers (MCHEs) are an essential component to several clean energy technologies including hydrogen fueling stations and supercritical carbon dioxide (sCO2) Brayton cycles. MCHEs have exceptional thermal performance, high pressure containment capability, low cost, and compact size. However, their mechanical lifetime is not well understood. Studies have tried to establish guidelines for lifetime using analytical, experimental, and computational techniques; but the large variety of potential configurations, extreme experimental conditions, and computational cost of the coupled multi-physics simulations has limited their practicality. This challenge can be met with the expertise and HPC resources of a national lab to gain insights into localized mechanical stresses due to combined loading from pressure, thermal gradients, transient operation, and flow maldistribution. These insights will improve design sophistication and MCHE reliability, reduce construction material waste, and increase thermal operating efficiencies which will support a hydrogen economy and reduce the cost of electrical power production.

Diffusion bonded stainless steel core sample demonstrating the small hydraulic diameter flow paths used in microchannel heat exchangers.
Diffusion bonded stainless steel hydrogen pre-cooler microchannel heat exchanger used in hydrogen refueling stations with cyclic pressures up to 1000 barg.

HPC4Mfg is sponsored by the Advanced Manufacturing Office of the U.S. Department of Energy's Office of Energy Efficiency and Renewable Energy