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DOE OSTI2026

Advanced Computing Annual Report 2025 [Slides]

In Fiscal Year (FY) 2025, the National Laboratory of the Rockies (NLR) continued to advance computing as a cornerstone of energy innovation, expanding the Kestrel high-performance computing (HPC) system to 56 peak petaflops. This growth strengthened Kestrel's role as a national asset for applied energy research, enabling larger, more complex simulations and accelerating the integration of artificial intelligence (AI) methods across the laboratory's computing portfolio. In FY 2025, AI was a component of most projects running on Kestrel, underscoring its central role in modern energy science and engineering. Kestrel supported a broad and diverse set of 507 modeling and simulation projects, engaging 855 researchers across the U.S. Department of Energy's (DOE's) Office of Critical Minerals and Energy Innovation (CMEI) portfolio and other offices, as well as partners from industry, academia, and utilities. These efforts span critical materials discovery, energy systems modeling, grid modernization, advanced manufacturing, and other areas essential to strengthening U.S. energy security and competitiveness. Together, these collaborations produced 708 technical outputs, including 293 peer-reviewed publications, reflecting both the depth and impact of the science enabled by NLR's computing capabilities. This year's report highlights the growing importance and benefit of AI throughout NLR's research programs and features work by early career researchers who are helping shape the future of computing-enabled energy innovation. Explore these sections and the many project successes captured in the pages that follow.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2014

Light Water Reactor Sustainability Program: Survey of Models for Concrete Degradation

Concrete is widely used in the construction of nuclear facilities because of its structural strength and its ability to shield radiation. The use of concrete in nuclear facilities for containment and shielding of radiation and radioactive materials has made its performance crucial for the safe operation of the facility. As such, when life extension is considered for nuclear power plants, it is critical to have predictive tools to address concerns related to aging processes of concrete structures and the capacity of structures subjected to age-related degradation. The goal of this report is to review and document the main aging mechanisms of concern for concrete structures in nuclear power plants (NPPs) and the models used in simulations of concrete aging and structural response of degraded concrete structures. This is in preparation for future work to develop and apply models for aging processes and response of aged NPP concrete structures in the Grizzly code. To that end, this report also provides recommendations for developing more robust predictive models for aging effects of performance of concrete.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2017

A numerical investigation on methane combustion and emissions from a natural gas-diesel dual fuel engine using CFD model

Natural gas (NG)-diesel dual fuel engines have been criticized for their high emissions of unburned methane. The past research on methane emissions from dual fuel engines has focused on the measurement of methane concentration in exhaust gases. The development of approaches capable of minimizing methane emissions requests the detailed spatial distribution of methane in-cylinder during the combustion and post combustion processes. However, it is difficult to experimentally measure the spatial distribution of methane in-cylinder. Here this research presents a numerical study on the combustion process of a NG-diesel dual fuel engine using the computational fluids dynamics (CFD) model CONVERGE coupled with a reduced primary reference fuel (PRF) mechanism. The model was validated against the heat release process and the emissions of nitrogen oxide, methane and carbon monoxide measured in a single cylinder dual fuel engine. The validated CFD model was applied to investigate the combustion of methane and n-heptane and the spatial distribution of methane in the dual fuel engine. This is most likely the first attempt to visualize the spatial distribution of methane in dual fuel engines using CFD. The objective of this study is to numerically simulate the methane combustion process, especially the methane present outside the pilot spray, quantify the methane combustion in each combustion stage, and visualize the spatial methane distribution in cylinder. The results showed that the momentum produced by the pilot fuel injection and combustion pushed the combustion products of pilot fuel and methane within the pilot spray plume toward the unburned methane-air mixture. Such a movement enhanced the mixing of the hot combustion products and the relatively cold unburned methane-air mixture during the main combustion process and dominated the combustion of methane presented outside the pilot fuel spray plume. Based on the simulation results at a low load condition (4.05 bar), the main combustion process consumed 43–53% of the methane fumigated into the intake mixture. The post-combustion oxidation process consumed 17–29% of the intake methane, which was 36.2–51.8% methane that survived the main combustion process. In comparison, 27–35% methane emitted the engine without participating the combustion process. The unburned methane at exhaust valve opening was mainly observed at the center of the cylinder. In comparison, the contribution of the crevice and boundary layer around the cylinder liner to methane emissions was relatively small. The slip of methane through the dual fuel engines was due to the fact that the premixed mixture was too lean to support the propagation of the turbulent flame initiated by the pilot fuel and the lack of pilot fuel vapor reaching the center of the combustion chamber because of the geometric limitations of the fuel injection system and the reduced mass of pilot fuel injected into the cylinder. The approaches aiming to enhance the combustion of methane and minimize methane emissions from dual fuel engines should focus on those capable of increasing the volume of pilot fuel vapor formed after injected into the cylinder.

42 ENGINEERING↗

DOE OSTI2019

Inclusion Capture Probability Prediction Model for Bubble Floatation in Turbulent Steel Flow

The turbulent flow around bubbles is simulated for the fixed turbulent kinetic energy. Inclusion motion through the flow field is studied by considering the stochastic effect of turbulence to calculate the capture probability of inclusions with different sizes to a fixed-size individual bubble according to the redefinition. Using the cubic spline interpolation, the capture probability is predicted as functions of the bubble size, inclusion size and turbulent kinetic energy.

36 MATERIALS SCIENCE↗

DOE OSTI2012

Accelerating the Computation of Detailed Chemical Reaction Kinetics for Simulating Combustion of Complex Fuels

Combustion of hydrocarbon fuels has been a very challenging scientific and engineering problem due to the complexity of turbulent flows and hydrocarbon reaction kinetics. There is an urgent need to develop an efficient modeling capability to accurately predict the combustion of complex fuels. Detailed chemical kinetic models for the surrogates of fuels such as gasoline, diesel and JP-8 consist of thousands of chemical species and Arrhenius reaction steps. Oxygenated fuels such as bio-fuels and heavier hydrocarbons, such as from newer fossil fuel sources, are expected to have a much more complex chemistry requiring increasingly larger chemical kinetic models. Such models are beyond current computational capability, except for homogeneous or partially stirred reactor type calculations. The advent of highly parallel multi-core processors and graphical processing units (GPUs) promises a steep increase in computational performance in the coming years. This paper will present a software framework that translates the detailed chemical kinetic models to high- performance code targeted for GPU accelerators.

02 PETROLEUM↗

DOE OSTI2015

Simplified Methods for Combining Natural and Mechanical Ventilation

In determining ventilation rates, it is often necessary to combine naturally-driven ventilation, such as infiltration, with mechanical systems. Modern calculation methods are sufficiently powerful that this can be done from first principles with time varying flows, but for some purposes simplified methods of combining the mechanical and natural ventilation are required—we call this “superposition”. An example of superposition would be ventilation standards that may pre-calculate some quantities within the body of the standard. When there are balanced mechanical systems, the solution is simple additivity, because a balanced system does not impact the internal pressure of the space. Unbalanced systems, however, change internal pressures and therefore can impact natural ventilation in such a way as to make it sub-additive. Several sub-additive superposition models are found in the literature. This paper presents the results of millions of hours of simulations of the physically correct solution, which span a broad range of climates, air leakage and structural conditions. This wide range of data allows for the comparison of three superposition models from the literature and eight new ones. The results show that by using the appropriate model(s) superposition errors can be reduced significantly, from the 20% over-prediction of simple linear addition to 1% or less.

42 ENGINEERING↗

DOE OSTI2012

Controlling magnetoelectric coupling by nanoscale phase transformation instrain engineered bismuth ferrite

The magnetoelectric coupling in multiferroic materials is promising for a wide range of applications, yet manipulating magnetic ordering by electric field proves elusive to obtain and difficult to control. In this paper, we explore the prospect of controlling magnetic ordering in misfit strained bismuth ferrite (BiFeO3, BFO) films, combining theoretical analysis, numerical simulations, and experimental characterizations. Electric field induced transformation from a tetragonal phase to a distorted rhombohedral one in strain engineered BFO films has been identified by thermodynamic analysis, and realized by scanning probe microscopy (SPM) experiment. By breaking the rotational symmetry of a tip-induced electric field as suggested by phase field simulation, the morphology of distorted rhombohedral variants has been delicately controlled and regulated. Such capabilities enable nanoscale control of magnetoelectric coupling in strain engineered BFO films that is difficult to achieve otherwise, as demonstrated by phase field simulations.

42 ENGINEERING↗

DOE OSTI2017

Optimization of Well Configuration for a Sedimentary Enhanced Geothermal Reservoir

The extraction of geothermal energy in the form of hot water from sedimentary rock formations could expand the current geothermal energy resources toward new regions. From previous work, we observed that sedimentary geothermal reservoirs with relatively low permeability would require the application of enhancement techniques (e.g., well hydraulic stimulation) to achieve commercial production/injection rates. In this paper we extend our previous work to develop a methodology to determine the optimum well configuration that maximizes the hydraulic performance of the geothermal system. The geothermal systems considered consist of one vertical well doublet system with hydraulic fractures, and three horizontal well configurations with open-hole completion, longitudinal fractures and transverse fractures, respectively. A commercial thermal reservoir simulation is used to evaluate the geothermal reservoir performance using as design parameters the well spacing and the length of the horizontal wells. The results obtained from the numerical simulations are used to build a response surface model based on the multiple linear regression method. The optimum configuration of the sedimentary geothermal systems is obtained from the analysis of the response surface model. The proposed methodology is applied to a case study based on a reservoir model of the Lyons sandstone formation, located in the Wattenberg field, Denver-Julesburg basin, Colorado.

15 GEOTHERMAL ENERGY↗

DOE OSTI2021

Nanoparticle dynamics in the spatial afterglows of nonthermal plasma synthesis reactors

Nonthermal plasma flow tube reactors are industrially scalable systems for the production of nanocrystal (NC) based materials and coatings. One key advantage of nonthermal plasma synthesis is the ability to both synthesize NCs and deposit films in a single reactor, as at the reactor outlet, NCs can be inertially deposited onto a target substrate. The size and morphology of deposited particles can substantially influence the film structure and function. Though NCs are typically near-spherical and monodispersed as-produced in plasma synthesis reactors, NC charge and growth dynamics can be altered substantially when NCs are sampled out of the plasma and through the spatial afterglow region, affecting deposition. Experiments have demonstrated changes of NC size and charge in the spatial afterglow; however, these dynamics remain unexplored and unexplained via theory and simulation. To address this, we developed a constant number Monte Carlo (CNMC) simulation model to examine the mechanisms of NC decharging and growth in the spatial afterglow of plasma flow tube reactors. Collisions between NC and plasma species, diffusive deposition, and electron desorption from NCs are incorporated in the CNMC simulation. The simulation results are specifically compared with previous experiments on Si NCs synthesized from a low pressure Ar-SiH 4 nonthermal plasma reactor. Furthermore, the experiment-model comparison shows that CNMC models can be implemented which accurately model NC size distribution evolution in a spatial afterglow. Simultaneously, results show that improved collision models, energetic species diffusion models, and electron desorption models will be necessary to accurately depict NC dynamics in spatial afterglows.

42 ENGINEERING↗

DOE OSTI2013

Evaluation of an automatic system for detection and positioning of small pore defects using digital radiography

A recently developed algorithm for positioning of small defects within metal bodies using digital radiography has been experimentally validated. The algorithm has been validated in the high contrast to noise limit. A calibration method has also been developed and validated. The average error in defect interspacings are found to be approximately 0.03mm with a maximum at 0.2 mm, this is at the same order as the errors predicted by simulations. The relative error in interspacings are all less than 2% which is comparable to simulated ideal case at 0.25%.

42 ENGINEERING↗

DOE OSTI2016

Influence of the input radiation pulse characteristics on the parameters of a XeF(C – A) amplifier in a THL-100 laser system

We report the results of experimental and theoretical investigations on the influence of spatial and energy parameters of input radiation with a pulse duration of 50 ps on output characteristics of a XeF(C – A) amplifier in a visible-range, multi-terawatt THL-100 laser system. Dynamics of the energy density radial distribution for laser radiation passing through the amplifier is studied. Results of numerical simulation are presented for amplification of laser beams with Gaussian and super-Gaussian radial energy density distributions. It is shown that the laser energy of 3.2 J obtained experimentally is not the limiting value. According to calculations, the output energy of the amplifier with such mirror configuration may reach 4.1 J, which in the case of a pulse compressed down to 50 fs corresponds to the radiation power of 82 TW. (paper)

42 ENGINEERING↗

DOE OSTI2023

Examination of a Methane/Diesel RCCI Engine Using Pele: Preprint

Multi-fuel, advanced injection strategies have become increasingly promising as a strategy to mitigate the emissions generated from internal combustion engines. By carefully controlling the combustion phasing in-cylinder, these new multi-pulse, multi-fuel injection strategies are able to burn in the low-temperature combustion regime where both NOx and soot are not readily produced, reducing the need for extensive exhaust gas recirculation systems. In this study, we examine a reactivity-controlled compression ignition (RCCI) strategy that uses an early pre-filled methane-air mixture with low turbulence background as the low-reactivity fuel and a direct injection of four discrete dodecane jets as a surrogate for the high-reactivity diesel fuel. We use the Pele software suite, a highly optimized, exascale-ready, adaptive mesh refinement codebase to perform high-resolution numerical simulations of a scaled down, single cylinder from the RCCI engine. Here, we resolve the ignition kernels down to micrometer scales and present several statistical quantities evaluating the development of the flow and detailing the onset of ignition and subsequent flame development. Particular attention is paid to the conditions surrounding the onset of the first ignition kernels and discussing what led to the development of those conditions.

CFD↗

DOE OSTI2015

CASTING DEFECT MODELING IN AN INTEGRATED COMPUTATIONAL MATERIALS ENGINEERING APPROACH

To accelerate the introduction of new cast alloys, the simultaneous modeling and simulation of multiphysical phenomena needs to be considered in the design and optimization of mechanical properties of cast components. The required models related to casting defects, such as microporosity and hot tears, are reviewed. Three aluminum alloys are considered A356, 356 and 319. The data on calculated solidification shrinkage is presented and its effects on microporosity levels discussed. Examples are given for predicting microporosity defects and microstructure distribution for a plate casting. Models to predict fatigue life and yield stress are briefly highlighted here for the sake of completion and to illustrate how the length scales of the microstructure features as well as porosity defects are taken into account for modeling the mechanical properties. Thus, the data on casting defects, including microstructure features, is crucial for evaluating the final performance-related properties of the component. ACKNOWLEDGEMENTS This work was performed under a Cooperative Research and Development Agreement (CRADA) with the Nemak Inc., and Chrysler Co. for the project "High Performance Cast Aluminum Alloys for Next Generation Passenger Vehicle Engines. The author would also like to thank Amit Shyam for reviewing the paper and Andres Rodriguez of Nemak Inc. Research sponsored by the U. S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Vehicle Technologies Office, as part of the Propulsion Materials Program under contract DE-AC05-00OR22725 with UT-Battelle, LLC. Part of this research was conducted through the Oak Ridge National Laboratory's High Temperature Materials Laboratory User Program, which is sponsored by the U. S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Vehicle Technologies Program.

Sabau, Adrian S↗

DOE OSTI2017

Hardware-in-the-Loop Simulation of a Distribution System with Air Conditioners under Model Predictive Control: Preprint

Many have proposed that responsive load provided by distributed energy resources (DERs) and demand response (DR) are an option to provide flexibility to the grid and especially to distribution feeders. However, because responsive load involves a complex interplay between tariffs and DER and DR technologies, it is challenging to test and evaluate options without negatively impacting customers. This paper describes a hardware-in-the-loop (HIL) simulation system that has been developed to reduce the cost of evaluating the impact of advanced controllers (e.g., model predictive controllers) and technologies (e.g., responsive appliances). The HIL simulation system combines large-scale software simulation with a small set of representative building equipment hardware. It is used to perform HIL simulation of a distribution feeder and the loads on it under various tariff structures. In the reported HIL simulation, loads include many simulated air conditioners and one physical air conditioner. Independent model predictive controllers manage operations of all air conditioners under a time-of-use tariff. Results from this HIL simulation and a discussion of future development work of the system are presented.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2021

Molecular aspects of temperature swing solvent extraction for brine desalination using imidazole-based solvents

Solvent extraction desalination has shown to be a promising energy-efficient technique when compared to separation processes usually employed. Despite the remarkable impact of the organic solvent’s molecular characteristics on this process, few studies have been carried out so far to explicitly ascertain the influence of these characteristics on the solubility of water in the solvent. In this report we assess the viability of four different imidazole-based solvents and compare them to an amine compound for solvent extraction desalination of high salinity brines. All-atom molecular simulations of pure solvent and water-solvent bulk mixtures are used to ascertain the influence of the solvents’ molecular structures on solvent–solvent and solvent–water interaction. Our results show that water solubilization in imidazole-based solvents is an endothermic process, while for a secondary amine (diisopropylamine) it is an exothermic process. We show that imidazole-based solvents can be designed to provide characteristics favorable to brine desalination.

42 ENGINEERING↗

DOE OSTI2014

Assessment of model assumptions and budget terms of the unsteady flamelet equations for a turbulent reacting jet-in-cross-flow

An a priori analysis of the flamelet model for diffusion flames is conducted to systematically assess model assumptions that are associated with the asymptotic expansion, the omission of higher-order expansion terms, the consideration of preferential diffusion effects, and the one-dimensional flamelet representation. For this, a recent direct numerical simulation database of a reacting hydrogen/air jet-in-cross-flow (JICF) by Grout et al. [15,16] is used. The full flamelet equation for temperature, exact to the order of the Eulerian transport equation and general to different definitions of the mixture fraction, is derived. Analysis of mixture fraction conditioned profiles of temperature and scalar dissipation rate along the jet trajectory identified different ignition and flame stabilization scenarios on the windward and leeward sides of the reacting JICF. A balance analysis of the temperature flamelet equation is conducted to quantify contributions in flame-aligned and flame-orthogonal directions. Consistent with the flamelet assumption, it is shown that terms arising from scalar diffusion, heat-release, and species-diffusion-induced enthalpy flux are the dominant contributions, while the flame-aligned preferential diffusion promotes entrainment of heat into the flamelet structure. Finally, for the current JICF-configuration, it is found that contributions along the flame-orthogonal direction are on average negligible.

42 ENGINEERING↗

DOE OSTI2017

VERAView

In order to support engineering analysis of Virtual Environment for Reactor Analysis (VERA) model results, the Consortium for Advanced Simulation of Light Water Reactors (CASL) needs a tool that provides visualizations of HDF5 files that adhere to the VERAOUT specification. VERAView provides an interactive graphical interface for the visualization and engineering analyses of output data from VERA. The Python-based software provides instantaneous 2D and 3D images, 1D plots, and alphanumeric data from VERA multi-physics simulations.

Lee, RonaldW.↗

DOE OSTI2016

VERAView

Lee, Ronald W.↗