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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Calibration verification for stochastic agent-based disease spread models

Accurate disease spread modeling is crucial for identifying the severity of outbreaks and planning effective mitigation efforts. To be reliable when applied to new outbreaks, model calibration techniques must be robust. However, current methods frequently forgo calibration verification (a stand-alone process evaluating the calibration procedure) and instead use overall model validation (a process comparing calibrated model results to data) to check calibration processes, which may conceal errors in calibration. In this work, we develop a stochastic agent-based disease spread model to act as a testing environment as we test two calibration methods using simulation-based calibration, which is a synthetic data calibration verification method. The first calibration method is a Bayesian inference approach using an empirically-constructed likelihood and Markov chain Monte Carlo (MCMC) sampling, while the second method is a likelihood-free approach using approximate Bayesian computation (ABC). Simulation-based calibration suggests that there are challenges with the empirical likelihood calculation used in the first calibration method in this context. These issues are alleviated in the ABC approach. Despite these challenges, we note that the first calibration method performs well in a synthetic data model validation test similar to those common in disease spread modeling literature. We conclude that stand-alone calibration verification using synthetic data may benefit epidemiological researchers in identifying model calibration challenges that may be difficult to identify with other commonly used model validation techniques.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2026

On the Statistical Uncertainty of Monte Carlo-Calculated Scattering Sensitivities

Sensitivity coefficients calculated with Monte Carlo codes are widely used for nuclear data uncertainty quantification in the modeling and simulation of complex 3D reactor systems. This study systematically compares sensitivity coefficients and associated statistical uncertainties for the multiplication factor and fuel temperature reactivity across multiple Monte Carlo codes (SCALE/KENO, SCALE/Shift, MCNP, and Serpent) using simple models representing light-water reactors and advanced reactor concepts. For multiplication factor sensitivities, statistical uncertainties are generally acceptable, although scattering sensitivities show significantly larger statistical uncertainties than, for example, fission and capture reactions. Fuel temperature reactivity sensitivities show significantly larger statistical uncertainties across all reactions. Elastic scattering sensitivities are the most problematic: all Monte Carlo codes fail to resolve energy-dependent coefficients, and they produce dramatically different energy-collapsed values. Critically, the use of these sensitivity coefficients in nuclear data uncertainty propagation leads to reduced statistical uncertainties in individual uncertainty contributions. This can lead to the masking of unusable sensitivity coefficients and producing misleading uncertainty results. The findings of this study show that new or enhanced methods are needed to improve Monte Carlo elastic scattering sensitivity calculations. Additionally, this study shows the relevance of verifying sensitivity coefficients through direct perturbation calculations for individual nuclide reactions, instead of only for total cross sections as commonly done.

Bostelmann, Rike [ORNL] (ORCID:0000000165968088)↗
DOE OSTI2025

High-dimensional maximum-entropy phase space tomography

Reconstructing 4D or 6D phase space distributions from 1D or 2D measurements is a challenging inverse problem encountered in particle accelerators. Entropy maximization is an established method to incorporate prior information in the reconstruction, but it is typically infeasible in high-dimensional spaces. In this paper, I review two recent approaches to high-dimensional entropy maximization. The first approach utilizes differentiable simulations and a class of generative models known as normalizing flows, whereas the second approach employs the method of Lagrange multipliers and Markov Chain Monte Carlo (MCMC) sampling. My aim is to provide a short explanation of each method using a common notation. I conclude by mentioning several unsolved problems in phase space tomography.

Hoover, Austin [ORNL] (ORCID:0000000153136962)↗
DOE OSTI2025

Estimation of backgrounds from jets misidentified as τ-leptons using the Universal Fake Factor method with the ATLAS detector

Processes with τ$$\tau $$-leptons in the final state are important for Standard Model measurements and searches for physics beyond the Standard Model. The ATLAS experiment at the Large Hadron Collider observes τ$$\tau $$-leptons produced in proton–proton collisions only through their decay products. Data analyses involving hadronically decaying τ$$\tau $$-leptons face challenges due to backgrounds from jets misidentified as τ$$\tau $$-leptons that are not modelled reliably by Monte Carlo simulations. Data-driven methods such as the fake-factor method allow such misidentified backgrounds to be predicted by measuring transfer factors, known as fake factors, in data from dedicated regions. This paper describes a refined technique for determining the fake factors, the Universal Fake Factor method. It evaluates the fake factors for a signal region by using fake factors from samples enriched in different sources of jets misidentified as τ$$\tau $$-leptons (light-quark, gluon, b-quark, and pile-up jets). Each fake factor is calculated as a linear combination of fake factors measured in these different enriched samples. For the full Run 2 data set, the systematic uncertainty of the calculated fake factors, evaluated using W(μν)$$W(\mu u )$$ enriched event sample, ranges from 15 to 35% depending on the τ$$\tau $$-lepton’s transverse momentum and charged-particle decay multiplicity.

Aad, G↗
DOE OSTI2025

Python Library for Monte Carlo Simulations with Ab Initio and Machine-Learned Interatomic Potentials

There is a growing need in the simulation community for software that provides a transparent, reproducible, usable, and extensible (TRUE) Monte Carlo (MC) simulation framework employing energies from ab initio methods and machine-learning interatomic potentials (MLIPs). We introduce a Python library (ASE-MC) that adds Monte Carlo functionality to the Atomic Simulation Environment (ASE) package. Now, we can combine the powerful tools used to build systems and perform ab initio and MLIP in ASE with MC simulation algorithms to sample the configurational space with a concise Python script. After presenting the design philosophy, we demonstrate the flexibility of our approach using selected examples. These example simulations include liquid water described with a message-passing MLIP in the canonical and isothermal–isobaric ensembles, sampling the characteristic dihedral angle of biphenyl and comparing an MLIP to first-principles calculations, and a grand canonical Monte Carlo simulation of ammonia adsorption on Pt(111). These examples showcase the main features of the software, which include flexibility in the choice of ab initio or MLIP engine, ab initio or MLIP grand canonical MC with cavity bias insertions and deletions, the ability to add custom MC moves to the move set, and how users can condense complex MC workflows into a single Python script. Finally, this library serves as a framework for reproducible Monte Carlo simulations, facilitating easy reproduction of the work and application to new systems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Ensemble Simulation Techniques and Fast Randomized Algorithms

The major goals of the project were to develop and analyze new ensemble simulation techniques, including trajectory stratification and preconditioned MCMC techniques, as well as develop fast numerical linear algebra techniques closely related to ensemble simulation ideas. The trajectory stratification techniques involve simulating in parallel short trajectory fragments of a Markov process confined to a specific region of space‐time and then patching together the statistics gathered to assemble estimates of very general dynamical properties. We have also developed this approach for rare event simulation and extended the techniques to applications requiring a more general framework (such as electronic structure calculations). The preconditioned MCMC techniques involve simulating multiple Markov chains in parallel and then using information from the ensemble to speed the mixing of each individual chain. The fast randomized linear algebra methods are motivated by the diffusion Monte Carlo technique, but are applicable to finding the dominant eigenvalue of (almost) general matrices. For most non‐negative matrices, the schemes result in an error (compared to the power method) that is constant in the dimension of the problem. For more general matrices, we see a very clear sublinear cost trend in computational tests.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

D–MOPH–25: diverse MOF–molecule pairs for Henry’s constants prediction

Computational methods like grand-canonical Monte Carlo simulations and machine learning (ML) have accelerated metal–organic frameworks (MOF) exploration but are typically limited to a narrow range of adsorbates due to data availability and force field constraints. In this study, we introduce a dataset of diverse MOF–molecule pairs for Henry’s constant prediction, D–MOPH–25, which systematically explores a diverse chemical space by combining 113 molecular adsorbates with over 5000 MOF structures through an active learning process. D–MOPH–25 constitutes the most diverse adsorbate dataset used in any ML study of molecular adsorption in MOFs to date. Our workflow builds a benchmark for predicting Henry’s constants at 300 K, leveraging conformal prediction for uncertainty quantification. Assessment through Shannon entropy and uniform manifold approximation and projection confirms the comprehensiveness of D–MOPH–25 while highlighting the importance of robust classification to filter out unphysical data points in regression tasks. Although future enhancements in model architecture and sampling criteria could improve predictive performance, our dataset already spans the target space using only 2.31% of total possibilities. This comprehensive dataset facilitates assessment of model generalizability across adsorbate species and can establish a foundation for high-throughput MOF screening and ML-driven separation processes.

active learning↗
DOE OSTI2024

Single-ancilla ground state preparation via Lindbladians

We design a quantum algorithm for ground state preparation in the early fault tolerant regime. As a Monte Carlo style quantum algorithm, our method features a Lindbladian where the target state is stationary. The construction of this Lindbladian is algorithmic and should not be seen as a specific approximation to some weakly coupled system-bath dynamics in nature. Our algorithm can be implemented using just one ancilla qubit and efficiently simulated on a quantum computer. It can prepare the ground state even when the initial state has zero overlap with the ground state, bypassing the most significant limitation of methods like quantum phase estimation. As a variant, we also propose a discrete-time algorithm, demonstrating even better efficiency and providing a near-optimal simulation cost depending on the desired evolution time and precision. Numerical simulations using Ising and Hubbard models demonstrate the efficacy and applicability of our method. Published by the American Physical Society 2024

Ding, Zhiyan (ORCID:000000018863403X)↗
DOE OSTI2026

Unraveling design principles of protein landscapes in photosynthetic membranes in plant chloroplasts

The supramolecular organization of proteins within photosynthetic membranes is crucial for energy conversion in plants. Here, we introduce an analytical and computational pipeline that integrates high-resolution cryo–scanning electron microscopy, biochemical quantification, advanced Monte Carlo computer simulations, and statistical methods to elucidate the elusive protein landscapes of grana membranes in intact Arabidopsis leaves. Our integrated analysis challenges the prevailing view that particles on the exoplasmic fracture faces in freeze-fracture samples represent photosystem II exclusively. Instead, these particles also include cytochrome b 6 f complexes. Furthermore, our steric clash analysis demonstrates that stacked membranes contain a mixture of larger PSII supercomplexes (C 2 S 2 M 2 and C 2 S 2 ) in addition to a smaller complex (C 2 ). This suggests that in vivo PSII supercomplexes exist in an equilibrium distribution of differing sizes. Furthermore, we discovered that, although size exclusion effects govern the global protein arrangement, local packing exhibits orientational order indicative of lateral attractive protein-protein interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

GEANT4 Simulations on Faraday Cup Design for PIP-II Laser Wire Scanner System

The PIP-II accelerator upgrade at Fermilab represents a groundbreaking leap forward in high-energy physics research. This ambitious initiative involves enhancing Fermilab's accelerator complex by replacing the current linear accelerator with a warm front end (WFE) capable of accelerating H- beams up to 2.1 MeV. Subsequently, a superconducting linac further accelerates these beams up to 800 MeV. To precisely measure the transverse beam profile, a combination of traditional wire scanners at the WFE section and Laser wire scanners along the superconducting linac are planned for implementation. This investigation centers on refining the Faraday cup design for the PIP-II Laser wire scanners by utilizing GEANT4, a Monte Carlo simulation toolkit. Leveraging this method enables a comprehensive analysis of particle trajectories, energy deposition, secondary electron emission, backscattering, etc., facilitating optimization through adjustments to cup geometries, materials, and placement to maximize its efficiency.

43 PARTICLE ACCELERATORS↗
DOE OSTI2026

Characterizing the Impact of Heliostat Size, Focus Method, and Optical Error on Concentrating Solar Tower Systems

Concentrating Solar Power (CSP) tower systems use heliostat fields to direct solar energy to a central receiver. The efficiency of the heliostat field is crucial for achieving thermal generation targets and is also the largest cost component, making up 30-40% of total project costs. Developers face a tradeoff: reducing heliostat costs may decrease optical performance and increase land use, while improving performance could raise manufacturing costs (through higher precision). The optimal design depends on land, labor, and manufacturing costs. Additionally, inherent performance limitations exist - optical errors result in larger solar images as heliostats move farther from the receiver, increasing spillage and attenuation losses. Ultimately, there exists a point where receiver design power can no longer be achieved at design conditions for a given solar field area. This point depends on key heliostat field design parameters including field layout, heliostats size, focus method, and heliostat optical error. In this work, we explore and characterize the performance trade-offs between heliostat size, focus method, and optical error using Monte Carlo ray-tracing simulations using NREL's high performance computing resources. The goal of this fundamental investigation is to understand practical heliostat design performance impacts that can be used to produce more cost-effective heliostat fields while still achieving plant thermal generation targets.

14 SOLAR ENERGY↗
DOE OSTI2025

QCD Theory Meets Information Theory

We present a novel technique to incorporate precision calculations from quantum chromodynamics into fully differential particle-level Monte Carlo simulations. By minimizing an information-theoretic quantity subject to constraints, our reweighted Monte Carlo incorporates systematic uncertainties absent in individual Monte Carlo predictions, achieving consistency with the theory input in precision and its estimated systematic uncertainties. Our method can be applied to arbitrary observables known from precision calculations, including multiple observables simultaneously. It generates strictly positive weights, thus offering a clear path to statistically powerful and theoretically precise computations for current and future collider experiments. As a proof of concept, we apply our technique to event-shape observables at electron-positron colliders, leveraging existing precision calculations of thrust. Our analysis highlights the importance of logarithmic moments of event shapes, which have not been previously studied in the collider physics literature.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Anomaly Detection in Materials Digital Twins with Multiscale ICME for Additive Manufacturing

Detecting anomaly in fatigue and fracture experimental materials science is an interesting yet challenging topic. The reasons are threefold. First, the anomalous microstructure feature that gives rise to structural failure is small, sometimes in the order of 10 -7 of the interrogated volume. This, in turn, results in a highly imbalanced classification problem in machine learning (ML). Second, the consequence is high, in the sense that the test specimen is destructed in such case. Third, the convolution between microstructure stochasticity and the small probability of void nucleation, growth, and coalescence makes failure and fracture a hard-to-predict and challenging problem in materials science due to its irreproducibility, even experimentally. In this paper, we developed a materials digital twin and applied anomaly detection methods to detect voids and anomaly in additive manufacturing (AM). The materials digital twin is driven by two integrated computational materials engineering (ICME) models, which are kinetic Monte Carlo (kMC) and crystal plasticity finite element method (CPFEM). In conclusion, we demonstrated that by using anomaly detection, it is possible to detect voids and other defects in materials digital twin, which paves way for future research in integrating materials digital twin with its physical counterpart.

ICME↗
DOE OSTI2026

Reweighting Underlying Event and Colour Reconnection parameter variations in Sherpa

We propose and validate a new method to trace the impact of parameter variations in the simulation of multi-parton interactions and colour reconnections in the Sherpa event generator. They are reflected, at an event-by-event basis, through relative weights with respect to the central production parameters that give rise to the generated events and distributions. Our method facilitates the tuning of the Monte Carlo event generator at a dramatically reduced computational cost, alleviates parameter sensitivity studies, and enables robust quantification of parametric uncertainties on-the-fly, one of the missing ingredients for future simulations of high-energy particle collisions. The method can easily be adapted to and implemented in other event generators. To illustrate its potential, we here consider combined tunes of the multi-parton-interaction and colour-reconnection models in Sherpa using LHC proton-proton collision data at $\sqrt{s}=7\,\text{TeV}$. We furthermore calibrate the energy-scaling behaviour of dimensionful model parameters based on $\sqrt{s}=13\,\text{TeV}$ LHC data and Tevatron data taken at $\sqrt{s}=1.96\,\text{TeV}$.

Pabst, Moritz [Gottingen U.]↗
DOE OSTI2026

A polarimetry-based field-deployable non-interruptive mirror soiling detection method

The soiling level of heliostat mirrors in Concentrated Solar Power (CSP) fields is one of the key factors that significantly influences optical efficiency. State-of-the-art methods of monitoring heliostats soiling levels still face various challenges, including slow speed, labor-intensive operations, resolution and accuracy constraints or interruptions to solar field operations. Here, we present a rapid, cost-effective, and non-intrusive method for mirror soiling detection based on polarimetric imaging, referred to as Polarimetric Imaging-based Mirror Soiling (PIMS). The compact PIMS device is designed for integration with unmanned aerial vehicles (UAVs), enabling rapid, large-area assessments of heliostat mirrors for efficient soiling detection. Our method utilizes the correlation between the Degree of Linear Polarization (DoLP) and surface soiling level based on Mie scattering theory and Monte Carlo simulations. Field deployment of the PIMS method requires minimal device installation, and its UAV-based operation allows for soiling detection without interrupting plant activities. The PIMS method holds the potential for mirror soiling detection across various concentrated solar power (CSP) plants and can be further adapted for other types of solar fields, such as parabolic trough systems.

CSP Field↗
DOE OSTI2026

Quantum-Inspired Bayesian Sampling for Uncertainty Quantification and Machine Learning (Final Technical Report)

With increasing simulation and measurement data, machine learning and artificial intelligence have been widely used in computational decision-making of complex engineering systems. The resulting tools, such as uncertainty quantification solvers, reinforcement learning, and physics-informed machine learning, have achieved great success in critical DOE tasks such as material discovery and design, energy system modeling and control, and numerical weather and climate prediction. A core topic in scientific machine learning and artificial intelligence is Bayesian inference: given an observed data set, people want to estimate the posterior distribution of a (possibly large) number of hidden parameters. Due to the flexibility and weak assumptions, Bayesian sampling has been the mainstream Bayesian inference solvers despite the rapid progress of approximate Bayesian inference. Classical Bayesian sampling methods such as Markov-chain Monte Carlo suffer from a low-acceptance rate due to the random walk nature, therefore state-of-the-art techniques use Hamiltonian Monte Carlo and its variants to efficiently draw posterior samples in a high dimension. The key idea of Hamiltonian Monte Carlo and its variants is to simulate the Hamiltonian dynamics of a classical particle with a fixed mass, and their performance significantly degrades when the posterior distribution is highly spiky or has multiple modes. Leveraging the idea of quantum physics, this project has investigated new theory, algorithms and applications of Bayesian inference (especially Bayesian sampling). The main results include: (1) novel quantum-inspired Bayesian sampling methods that can lead to better accuracy for challenging multi-modal or spiky distributions, (2) more scalable machine learning framework leveraging tensor-compressed Bayesian inference, and (3) Bayesian and sampling approaches for verifying the robustness of continuous and binary neural networks.

97 MATHEMATICS AND COMPUTING↗