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DOE OSTI2024

PHASM: A Toolkit for Creating AI Surrogate Models within Legacy Codebases

PHASM (“Parallel Hardware viA Surrogate Models”) is a software toolkit for creating AI-based surrogate models of scientific code. AI-based surrogate models are widely used for creating fast and inverse simulations. PHASM anticipates an additional future use case: adapting legacy code to modern hardware. While data centers are investing in heterogeneous hardware such as GPUs and FPGAs, many established scientific codebases remain unable to take advantage of the hardware’s higher parallelism without undergoing a costly rewrite. An alternative is to train a AI-based surrogate model to mimic computationally intensive functions in the code, and run the surrogate instead. PHASM formalizes a development lifecycle for such surrogate models, including discovering functions amenable to replacement with a surrogate model, predicting the resulting performance, identifying the function’s space of inputs and outputs, binding the model to the code, and managing model versions. A suite of software tools for facilitating these steps was written and validated against a set of model problems.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2016

Henson v1.0

Modern scientific and engineering simulations track the time evolution of billions of elements. For such large runs, storing most time steps for later analysis is not a viable strategy. It is far more efficient to analyze the simulation data while it is still in memory. The developers present a novel design for running multiple codes in situ: using coroutines and position-independent executables they enable cooperative multitasking between simulation and analysis, allowing the same executables to post-process simulation output, as well as to process it on the fly, both in situ and in transit. They present Henson, an implementation of our design, and illustrate its versatility by tackling analysis tasks with different computational requirements. Our design differs significantly from the existing frameworks and offers an efficient and robust approach to integrating multiple codes on modern supercomputers. The presented techniques can also be integrated into other in situ frameworks.

Monozov, Dmitriy↗

DOE OSTI2016

Henson v1.0

Monozov, Dmitriy↗

NASA NTRS2026

Updates and Modernization of the Chemical Equilibrium with Applications (CEA) Code

NASA’s Chemical Equilibrium with Applications (CEA) code is a foundational tool for propulsion system analysis. It provides equilibrium chemistry, rocket performance, shock, and detonation calculations used across NASA and the broader aerospace community. NASA Engineering and Safety Center (NESC) Activity TI-22-01730 modernized the legacy CEA2 Fortran code into CEA v3, a Fortran 2008, object-oriented software package with expanded interface support, updated thermochemical data, improved maintainability, and substantially improved workflow integration. The modernized code preserves backward compatibility with legacy CEA input workflows while enabling direct use from modern analysis environments, including Python, C, MATLAB, and automated design studies.

Combustion↗

DOE OSTI2025

Enhanced Collisional Losses from a Magnetic Mirror Using the Lenard-Bernstein Collision Operator

Collisions are crucial in governing particle and energy transport in plasmas confined in a magnetic mirror trap. Modern gyrokinetic codes model transport in magnetic mirrors, but some utilize approximate model collision operators. This study focuses on a Pastukhov-style method of images calculation of particle and energy confinement times using a Lenard-Bernstein model collision operator. Prior work on parallel particle and energy balances used a different Fokker-Planck plasma collision operator. The method must be extended in non-trivial ways to study the Lenard-Bernstein operator. To assess the effectiveness of our approach, we compare our results with a modern finite element solver. Our findings reveal that the particle confinement time scales like a exp( a 2 ) using the Lenard-Bernstein operator, in contrast to the more accurate scaling that the Coulomb collision operator would yield a 2 exp( a 2 ), where a 2 is approximately proportional to the ambipolar potential. We propose that codes solving for collisional losses in magnetic mirrors utilizing the Lenard-Bernstein or Dougherty collision operator scale their collision frequency of any electrostatically confined species. This study illuminates the collision operator’s intricate role in the Pastukhov-style method of images calculation of collisional confinement.

fusion plasma↗

DOE OSTI2018

RAINIER: A simulation tool for distributions of excited nuclear states and cascade fluctuations

In this paper, a new code has been developed named RAINIER that simulates the γ-ray decay of discrete and quasi-continuum nuclear levels for a user-specified range of energy, angular momentum, and parity including a realistic treatment of level spacing and transition width fluctuations. A similar program, DICEBOX, uses the Monte Carlo method to simulate level and width fluctuations but is restricted in its initial level population algorithm. On the other hand, modern reaction codes such as TALYS and EMPIRE populate a wide range of states in the residual nucleus prior to γ-ray decay, but do not go beyond the use of deterministic functions and therefore neglect cascade fluctuations. This combination of capabilities allows RAINIER to be used to determine quasi-continuum properties through comparison with experimental data. Finally, several examples are given that demonstrate how cascade fluctuations influence experimental high-resolution γ-ray spectra from reactions that populate a wide range of initial states.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NASA NTRS1989

NASA's program on icing research and technology

NASA's program in aircraft icing research and technology is reviewed. The program relies heavily on computer codes and modern applied physics technology in seeking icing solutions on a finer scale than those offered in earlier programs. Three major goals of this program are to offer new approaches to ice protection, to improve the ability to model the response of an aircraft to an icing encounter, and to provide improved techniques and facilities for ground and flight testing. The following program elements are reviewed: (1) new approaches to ice protection; (2) numerical codes for deicer analysis; (3) measurement and prediction of ice accretion and its effect on aircraft and aircraft components; (4) special wind tunnel test techniques for rotorcraft icing; (5) improvements of icing wind tunnels and research aircraft; (6) ground de-icing fluids used in winter operation; (7) fundamental studies in icing; and (8) droplet sizing instruments for icing clouds.

Reinmann, John J.↗

DOE OSTI2023

Benchmarking FFTF LOFWOS Test# 13 using SAM code: Baseline model development and uncertainty quantification

The development and deployment of advanced reactors, such as the sodium-cooled fast reactor (SFR), relies on sophisticated modeling tools to ensure the safety of the design under various transients. The predictive capability of these advanced modeling tools requires validation to garner trust in supporting the licensing of the advanced reactors. For this reason, the International Atomic Energy Agency (IAEA) initiated a coordinated research project (CRP) in 2018 for the analysis of the Fast Flux Test Facility (FFTF) Loss of Flow Without Scram (LOFWOS) Test #13.In this study, we present and discuss the benchmarking efforts of the modern system code SAM on the FFTF LOFWOS Test #13. Further, the SAM baseline model was developed according to the benchmark specification, which included a detailed core model with reactivity feedback. Generally, good agreement was observed between the baseline results and benchmark measurements; however, discrepancies persisted, particularly in predicted fuel assembly coolant outlet temperatures. Utilizing the baseline model, uncertainty quantification (UQ) and sensitivity analysis (SA) were conducted with the assistance of various statistical learning and machine learning methods, including kernel density estimation, Gaussian processes, and Sobol indices. Following the baseline model prediction and UQ and SA results, we discuss the reasons for the simulation discrepancies and propose further improvements to the model. This benchmarking effort adheres to the best-estimate plus uncertainty approach and can serve as a valuable example for supporting risk-informed licensing of advanced reactors.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS1989

NASA's program on icing research and technology

NASA's program in aircraft icing research and technology is reviewed. The program relies heavily on computer codes and modern applied physics technology in seeking icing solutions on a finer scale than those offered in earlier programs. Three major goals of this program are to offer new approaches to ice protection, to improve our ability to model the response of an aircraft to an icing encounter, and to provide improved techniques and facilities for ground and flight testing. This paper reviews the following program elements: (1) new approaches to ice protection; (2) numerical codes for deicer analysis; (3) measurement and prediction of ice accretion and its effect on aircraft and aircraft components; (4) special wind tunnel test techniques for rotorcraft icing; (5) improvements of icing wind tunnels and research aircraft; (6) ground de-icing fluids used in winter operation; (7) fundamental studies in icing; and (8) droplet sizing instruments for icing clouds.

Reinmann, John J.↗

NASA NTRS2011

A Hybrid Parachute Simulation Environment for the Orion Parachute Development Project

A parachute simulation environment (PSE) has been developed that aims to take advantage of legacy parachute simulation codes and modern object-oriented programming techniques. This hybrid simulation environment provides the parachute analyst with a natural and intuitive way to construct simulation tasks while preserving the pedigree and authority of established parachute simulations. NASA currently employs four simulation tools for developing and analyzing air-drop tests performed by the CEV Parachute Assembly System (CPAS) Project. These tools were developed at different times, in different languages, and with different capabilities in mind. As a result, each tool has a distinct interface and set of inputs and outputs. However, regardless of the simulation code that is most appropriate for the type of test, engineers typically perform similar tasks for each drop test such as prediction of loads, assessment of altitude, and sequencing of disreefs or cut-aways. An object-oriented approach to simulation configuration allows the analyst to choose models of real physical test articles (parachutes, vehicles, etc.) and sequence them to achieve the desired test conditions. Once configured, these objects are translated into traditional input lists and processed by the legacy simulation codes. This approach minimizes the number of sim inputs that the engineer must track while configuring an input file. An object oriented approach to simulation output allows a common set of post-processing functions to perform routine tasks such as plotting and timeline generation with minimal sensitivity to the simulation that generated the data. Flight test data may also be translated into the common output class to simplify test reconstruction and analysis.

Moore, James W.↗

DOE OSTI2026

Radiative strength functions from the energy-localized Brink-Axel hypothesis

Radiative strength functions (RSFs) model the bulk electromagnetic response of highly excited nuclei and are critical inputs for statistical reaction codes. In this paper, we present a definition of the RSF that is consistent with Hauser-Feshbach reaction codes and that can be efficiently computed with the shell model using the Lanczos strength-function (LSF) method. Here, we introduce a variant of the shell-model LSF method that exploits the energy-localized Brink-Axel hypothesis, which makes it possible to compute both electric and magnetic RSFs across all energies relevant to capture reactions. We verify agreement with the conventional definition of RSFs with benchmark calculations of 24 Mg and then present novel results for 56 Fe. For 56 Fe we find that (i) the 𝑀⁢1 RSF shape evolves smoothly with excitation energy, consistent with the energy-localized Brink-Axel hypothesis; (ii) both 𝑀⁢1 and 𝐸⁢1 transitions contribute significantly to the radiative strength below the photoabsorption threshold; and (iii) within the sdpf model space, the strength below 3 MeV observed in Oslo-type experiments cannot be fully reproduced. These results pave the way for a coherent microscopic description of RSFs and further motivate the use of energy-dependent RSFs in modern reaction codes.

Physics - Nuclear physics and radiation physics↗

DOE OSTI2026

Characterizing peak electricity demand for U.S. households: an assessment of end-use loads and demand factors

Understanding household peak electricity demand is critical to evaluate the technical need for electrical infrastructure upgrades. This study characterizes peak loads for existing and new equipment using metered data from a convenience sample of 11,940 U.S. dwellings from four sources, including 911 from two sources with end-use metering. After standardized data cleaning and labeling, we derived descriptive statistics for key metrics, such as maximum demand and demand factors, and developed predictive models relating 60- to 15-min demand for the National Electrical Code (NEC). Mean 15-min maximum demand was 9.7 kW (median 9.0 kW; IQR 7.0–11.5 kW, 95% CI 9.6–9.8 kW), indicating spare capacity in 98% of homes with hypothetical 100 A panels. Maximum demand increased with floor area and number of high-demand loads. Dwelling maximum demand was driven by higher-power, longer-duration heating appliances and vehicle charging, while most user-operated appliances contributed little. Demand factors are used to account for how most devices contribute less than their rated power to maximum demand. Existing load mean demand factors (28%; median 10%; IQR 0–58%; CI 28–29%) were higher than those for new loads (21%; median 7%; IQR 0–35%; CI 20–21%), because new loads changed the timing and magnitude of maximum demand. New high-demand loads had higher than average demand factors (40–60%). Whole dwelling demand factors support the NEC's 40% assumption, but they challenge its conservative 100% treatment of new HVAC. We propose a data-driven 50% demand factor for new equipment, which would align with metered data, improve affordability, and modernize electrical codes.

Appliances↗

DOE OSTI2023

MCNP ® Code V.6.3.0 Release Notes

The Monte Carlo N-Particle ® (MCNP ® ) code is a general-purpose, continuous-energy, generalized geometry, time-dependent, radiation transport code developed by the MCNP development team. The MCNP calculations provide predictive capabilities that can replace expensive or impossible-to perform experiments. Specific application problems include simulations of experimental diagnostics, intrinsic radiation, radiation detection and measurement, criticality safety, nuclear threat reduction and response, radiation health protection, nuclear weapons effects, and nuclear forensics. This MCNP code, version 6.3.0, follows the MCNP6.2.0 version. Since the release of MCNP6.2.0, many changes have been made to the MCNP code. These changes include new or improved features, a new build system, code enhancement and modernization, and bug fixes. The MCNP code, version 6.3.0, theory and user input information is documented in MCNP ® Code Version 6.3.0 Theory & User Manual, the build guidance for various platforms is documented in MCNP ® Code Version 6.3.0 Build Guide, and the verification and validation testing for various application benchmark test suites is documented in MCNP ® Code Version 6.3.0 Verification & Validation Testing.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

Implementation of new mixture rules has a substantial impact on combustion predictions for H 2 and NH 3

Complex-forming reactions comprise a substantial fraction of all important combustion reactions and are central to combustion behavior. Despite being often called “pressure-dependent” reactions, their rate constants depend on not only the pressure but also the composition. While modern combustion codes allow arbitrarily high accuracy in treating pressure dependence, recent work has consistently demonstrated dramatic failures of essentially all available treatments of mixture dependence. In situations where mixture dependence is treated at all, it is inevitably treated through specification of pressure-dependent rate constants for a set of pure bath gases, which are then combined to estimate the rate constant in a mixture via a “mixture rule.” While there had been a generally unquestioning confidence in these mixture rules, they had, in reality, been scarcely tested until the last decade, when comparisons against master equation calculations revealed order-of-magnitude errors for important pressure-dependent reactions. New mixture rules, based on the reduced pressure, have recently been proposed and shown to reproduce master equation calculations for broad classes of complex-forming reactions very accurately. Here, in this work, we present an implementation of one such new mixture rule (“LMR-R”) in Cantera and then use it to enable simulations that use new high-accuracy ab initio data for individual bath gases (for the first time, since codes previously could not accommodate the complex bath gas dependence). Demonstrations focus on combustion of H 2 and NH 3 , where (1) high-accuracy ab initio data are available and (2) the impact is expected to be large due to the high fractions of efficient colliders (e.g., H 2 O and NH 3 ) in the burned and unburned gases. Indeed, we find the impact of this treatment to be substantial and may explain previous modeling difficulties for these important carbon-free fuels, particularly for NH 3 , whose extraordinarily high third-body efficiency (~20) is often omitted from kinetic models.

Ammonia↗

DOE OSTI2019

Collapsing Cavities and Converging Shocks in Non-Ideal Materials

As modern hydrodynamic codes increase in sophistication, the availability of realistic test problems becomes increasingly important. In gas dynamics, one common unrealistic aspect of most test problems is the ideal gas assumption, which is unsuited to many real applications, especially those involving high pressure and speed metal deformation. In this work, we consider the collapsing cavity and converging shock test problems, showing to what extent the ideal gas assumption can be removed from their specification. It is found that while most materials simply do not admit simple (that is scaling) solutions in this context, there are infinite-dimensional families of materials which do admit such solutions. We characterize such materials, derive the appropriate ordinary differential equations and analyze the associated nonlinear eigenvalue problem. It is shown that there is an inherent tension between boundedness of the solution, boundedness of its derivatives and the entropy condition. The special case of a constant-speed cavity collapse is considered and found to be heuristically possible, contrary to common intuition. Finally, we give an example of a concrete non-ideal collapsing cavity scaling solution based on a recently proposed pseudo-Mie–Gruneisen equation of state.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Efficient molecular dynamics using geodesic integration and solvent–solute splitting

We present an approach to Langevin dynamics in the presence of holonomic constraints based on decomposition of the system into components representing geodesic flow, constrained impulse and constrained diffusion. We show that a particular ordering of the components results in an integrator that is an order of magnitude more accurate for configurational averages than existing alternatives. Moreover, by combining the geodesic integration method with a solvent–solute force splitting, we demonstrate that stepsizes of at least 8 fs can be used for solvated biomolecules with high sampling accuracy and without substantially altering diffusion rates, approximately increasing by a factor of two the efficiency of molecular dynamics sampling for such systems. The methods described in this article are easily implemented using the standard apparatus of modern simulation codes.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2019

Level Densities of 74,76 Ge from compound nuclear reactions

The level densities of 74,76 Ge nuclei are studied with 68,70 Zn( 7 Li , Xp ) reactions. Proton evaporation spectra are measured at backward angles in a wide energy region, from about 2 to 25 MeV. The analysis of spectra allows for the testing of level density models used in modern reaction codes for practical cross-section calculations. Our results show that at excitation energies above the discrete level region, all level density models tested in this work overestimate the level densities that are needed to reproduce proton spectra from these reactions. The Gilbert and Cameron model, which includes the constant-temperature energy dependence of the level density, shows the best agreement with experiment, however, its parameters need to be adjusted to reflect the observed reduction of the level density at higher excitation energies.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

FIERRO V.X

FIERRO is a modern C++ code intended to simulate quasi-static solid mechanics problems and transient, compressible material dynamic problems with Lagrangian methods, which have meshes with constant mass elements that move with the material. FIERRO is designed to aid a) material model research that has historically been done using commercial implicit and explicit finite element codes, b) numerical methods research, and c) computer science research. FIERRO supports user developed material models that adhere to several industry standard formats by using a C++ to Fortran interface to couple the model to the numerical solvers. FIERRO is built on the ELEMENTS library that supports a diverse suite of element types, including high-order elements, and quadrature rules. The mesh class within the ELEMENTS library is designed for efficient calculations on unstructured meshes and to minimize memory usage. FIERRO is designed to readily accommodate a range of numerical methods including continuous finite element, finite volume, and discontinuous Galerkin methods. FIERRO is designed to support explicit and implicit time integration methods. FIERRO only supports a single material in an element. No physical data exists within the code.

Morgan, Nathaniel↗