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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Role of electron correlation on the adenine dimer interaction for non-equilibrium geometries: a benchmark Quantum Monte Carlo study

The accurate description of non-covalent interactions is critical for understanding the structure, dynamics, and eventual function of biomolecules. The adenine dimer serves as a benchmark system for computational methods due to its role in nucleic acid structures and its rich conformational landscape. In this study, we employ benchmark diffusion quantum Monte Carlo (DMC) methods to investigate the relative energies and role of electron correlation on a set of adenine dimer conformations generated via a search of the potential energy landscape using the global optimizer algorithm. Relative DMC energies are compared against a wide range of density functional theory (DFT) approximation results. We find that although most of the DFT functionals perform well for low-energy structures, their accuracy varies significantly for higher-energy conformations, including stacked and T-shaped structures. A large fraction of the variation is due to the treatment of the van der Waals interaction. BLYP, B3LYP, and PBE0 significantly improve with added D4 dispersion, while the recent r2SCAN-D4 and ωB97M-V functionals show the least scatter and closest agreement with the DMC. These findings highlight the delicate nature of these interactions in biomolecular systems and provide guidance for simulations of their structure and dynamics and for the development of machine learned interatomic potentials.

Washburn, Laurel [ORNL] (ORCID:0000000324179335)↗
DOE OSTI2025

MTUQ: a framework for estimating moment tensors, point forces, and their uncertainties

SUMMARY We introduce MTUQ, an open-source Python package for seismic source estimation and uncertainty quantification, emphasizing flexibility and operational scalability. MTUQ provides MPI-parallelized grid search and global optimization capabilities, compatibility with 1-D and 3-D Green’s function database formats, customizable data processing, C-accelerated waveform and first-motion polarity misfit functions, and utilities for plotting seismic waveforms and visualizing misfit and likelihood surfaces. Applicability to a range of full- and constrained-moment tensor, point force, and centroid inversion problems is possible via a documented application programming interface, accompanied by example scripts and integration tests. We demonstrate the software using three different types of seismic events: (1) a 2009 intraslab earthquake near Anchorage, Alaska; (2) an episode of the 2021 Barry Arm landslide in Alaska; and (3) the 2017 Democratic People’s Republic of Korea underground nuclear test. With these events, we illustrate the well-known complementary character of body waves, surface waves, and polarities for constraining source parameters. We also convey the distinct misfit patterns that arise from each individual data type, the importance of uncertainty quantification for detecting multimodal or otherwise poorly constrained solutions, and the software’s flexible, modular design.

58 GEOSCIENCES↗
DOE OSTI2025

Direct structural retrieval from gas-phase ultrafast diffraction data using a genetic algorithm

Ultrafast scattering techniques such as ultrafast electron diffraction and ultrafast x-ray diffraction have been utilized to elucidate the structural dynamics, reaction intermediates, and final products in molecular reactions following photoexcitation. The time-dependent structures are typically not directly retrieved from the experimental data, but they rely on comparison with calculations. The genetic algorithm (GA), a global optimization strategy, can be used to retrieve the molecular structures directly from diffraction patterns without any theoretical input. However, the robustness of the GA with respect to real experimental conditions such as a limited momentum transfer range, noise, and artifacts has not been studied in detail. In this work, we characterize the performance of the GA with simulated data that mimic realistic experimental conditions. We have developed and implemented a variant of the GA specific to diffraction measurements which performs better in the presence of imperfect data compared to the standard implementation of the GA. We demonstrate this method with both synthetic data and experimental ultrafast electron diffraction data on the UV-induced photodissociation of trifluoroiodomethane (C⁢F 3⁡ I) molecules.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Performance Improvements Through Advanced PV Backtracking on Uneven Terrain

The climatic sensitivity of new terrain-aware backtracking algorithms is evaluated across 800 locations in the continental USA on a representative synthetic rolling terrain. We find that a global optimization approach to backtracking results in climate-specific annual energy gains of 2.4%–3.2% relative to a traditional backtracking algorithm baseline. We identify a strong logarithmic correlation between local diffuse fraction and yield improvement, and highlight the effect of seasonal precipitation on performance gains. We also find that a backtracking approach, which approximates the terrain as constant, does not offer significant annual energy gains over the baseline on the synthetic terrain. Our findings suggest that specific yield from backtracking in the USA can be improved by as much as 88 kWh/kW by considering terrain when selecting a backtracking algorithm.

Backtracking↗
DOE OSTI2024

Fast Iterative Multi-site Hosting Capacity Analysis for Distribution Systems With Search Space Pruning

Interconnection studies for distributed energy resources (DERs) is a time-intensive process, primarily due to the necessity of solving large number of power flow scenarios. Hosting capacity analysis (HCA) is a time-consuming aspect of interconnection studies that is divided into single-site HCA (SHCA) and multi-site HCA (MHCA). From a computational and understandable standpoint, the industry seeks iteration-based solutions for SHCA, although it doesn't maximize the total DER hosting capacity (DERHC) of the grid, as MHCA does. While non-iterative solutions are available for MHCA, they involve a trade-off between the modeling accuracy of the distribution system, solution quality, and ease of understanding. In this work, we present a fast iterative solution for MHCA, reducing computational complexity by eliminating the need to solve power flows for a large amount of search space, thus making iterative solutions feasible. This iterative approach guarantees both a global optimal solution with sufficient time and a fast, close-to-optimal solution through efficient search space pruning. It also easily integrates with existing utility HCA tools. The results are demonstrated on select locations in the IEEE-123 bus system for community-scale interconnection studies. We highlight the benefits of skipping the need to solve millions of power flows, all while maximizing the grid's total DERHC.

Guddanti, Kishan Prudhvi↗
DOE OSTI2024

I-V characterization and parameter extraction tool [SWR-24-59]

GPT-crafted control software and graphical user interface for Keithley 2400 Source Measure Units and global optimization algorithm. It contains Numba-compatible self-adaptive differential evolution algorithm for optimization tasks. This software is comprised of two repositories: https://github.com/NREL/Keithley_GPT https://github.com/NREL/DE

Febba, Davi Marcelo↗
DOE OSTI2024

An Iterative Approach for Solving the SCOPF Problem Applying LP, SOCP, and NLP Subproblems

We propose to develop efficient algorithms and software for the SCOPF problem. We will employ an iterative approach that will: a) use linear subproblems and other active set filtering techniques to identify the most important contingencies and drastically reduce the SCOPF model size; b) solve SOCP relaxations of the reduced SCOPF to converge to the neighborhood of the global optimal solution and establish a lower bound on the solution, and; c) use a non-convex, nonlinear interior-point solver, Artelys Knitro, to converge quickly to the optimal solution. To identify the most effective approach, we will experiment with several techniques to identify the tradeoffs between contingency subproblem complexity and fast solvability.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2024

Convex Relaxations of Maximal Load Delivery for Multi-Contingency Analysis of Joint Electric Power and Natural Gas Transmission Networks

Recent increases in gas-fired power generation have engendered increased interdependencies between natural gas and power transmission systems. These interdependencies have amplified existing vulnerabilities in gas and power grids, where disruptions can require the curtailment of load in one or both systems. Although typically operated independently, coordination of these systems during severe disruptions can allow for targeted delivery to lifeline services, including gas delivery for residential heating and power delivery for critical facilities. To address the challenge of estimating maximum joint network capacities under such disruptions, we consider the task of determining feasible steady-state operating points for severely damaged systems while ensuring the maximal delivery of gas and power loads simultaneously, represented mathematically as the nonconvex joint Maximal Load Delivery (MLD) problem. To increase its tractability, we present a mixed-integer convex relaxation of the MLD problem. Then, to demonstrate the relaxation’s effectiveness in determining bounds on network capacities, exact and relaxed MLD formulations are compared across various multi-contingency scenarios on nine joint networks ranging in size from 25 to 1191 nodes. The relaxation-based methodology is observed to accurately and efficiently estimate the impacts of severe joint network disruptions, often converging to the relaxed MLD problem’s globally optimal solution within ten seconds.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2025

Global stellarator coil optimization with quadratic constraints and objectives

Most present stellarator designs are produced by costly two-stage optimization: the first for an optimized equilibrium, and the second for a coil design reproducing its magnetic configuration. Few proxies for coil complexity and forces exist at the equilibrium stage. Rapid initial state finding for both stages is a topic of active research. Most present convex coil optimization codes use the least square winding surface method by Merkel (NESCOIL), with recent improvements in conditioning, regularization, sparsity, and physics objectives. While elegant, the method is limited to modeling the norms of linear functions in coil current. We present QUADCOIL, a global coil optimization method that targets combinations of linear and quadratic functions of the current. It can directly constrain and/or minimize a wide range of physics objectives unavailable in NESCOIL and REGCOIL, including the Lorentz force, magnetic energy, curvature, field-current alignment, and the maximum density of a dipole array. QUADCOIL requires no initial guess and runs nearly $10$ 2 x faster than filament optimization. Integrating it in the equilibrium optimization stage can potentially exclude equilibria with difficult-to-design coils, without significantly increasing the computation time per iteration. QUADCOIL finds the exact, global minimum in a large parameter space when possible, and otherwise finds a well-performing approximate global minimum. It supports most regularization techniques developed for NESCOIL and REGCOIL. We demonstrate QUADCOIL’s effectiveness in coil topology control, minimizing non-convex penalties, and predicting filament coil complexity with three numerical examples.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

SNoGloDe: A Structured Nonlinear Global Decomposition Solver

Large-scale optimization problems often require decomposition strategies and customized algorithms to achieve optimal solutions within a reasonable time. Building on the work of Cao and Zavala (2019) for solving nonlinear two-stage stochastic programs to global optimality, we implement and extend their approach. We generalize to optimization problems reformulated with a block-angular constraint structure (e.g., temporal decomposition). Our framework, written in Python using Pyomo, is highly customizable and enables parallel execution of the decomposition. SNoGloDe allows tailored branching strategies, lower bounding problems, and candidate generators to leverage problem-specific knowledge. To demonstrate effectiveness, we compare SNoGloDe’s performance with Gurobi on a temporally decomposed produced water case study.

algorithms↗
DOE OSTI2025

Global and regional perspectives on optimizing thermo-responsive dynamic windows for energy-efficient buildings

Architectural thermo-responsive dynamic windows offer an autonomous solution for solar heat regulation, thereby reducing building energy consumption. Previous work has emphasized the significance of thermo-responsive windows in hot climates due to their role in solar heat control and subsequent energy conservation; conversely, our study provides a different perspective. Through a global-scale analysis, we explore over 100 material samples and execute more than 2.8 million simulations across over two thousand global locations. World heatmap results, derived from well-trained artificial neural network models, reveal that thermo-responsive windows are especially useful in climates where buildings demand both heating and cooling energy, whereas thermo-responsive windows with optimal transition temperatures show no dynamic features in most of low-latitude tropical regions. Additionally, this study provides a practical guideline and an open-source mapping tool to optimize the intrinsic properties of thermo-responsive materials and evaluate their energy performance for sustainable buildings at various geographical scales.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Minimization of Measurement Uncertainty in Optical Frequency Domain Reflectometry

Optical frequency domain reflectometry (OFDR) is a technique for interrogating optical fiber sensors to generate relative, quasi-distributed measurements. Although Optical frequency domain reflectometry (OFDR) is increasingly being adopted for aerospace, energy production, and structural monitoring applications, the quantification of uncertainty for OFDR measurements has not been developed beyond sparse empirical relationships. To address this knowledge gap, an uncertainty metric for OFDR measurements was developed. This uncertainty metric was applied to weight the edges between OFDR measurements on directed correlation graphs and analyzed to minimize the cumulative uncertainty. In conclusion, this work is the first to propose an uncertainty metric for OFDR and provides a generalized mathematical framework for optimizing OFDR hardware selection, optical fiber sensor selection, and postprocessing strategy.

42 ENGINEERING↗
DOE OSTI2024

Assessing decision boundaries under uncertainty

In order to make design decisions, engineers may seek to identify regions of the design domain that are acceptable in a computationally efficient manner. A design is typically considered acceptable if its reliability with respect to parametric uncertainty exceeds the designer’s desired level of confidence. Despite major advancements in reliability estimation and in design classification via decision boundary estimation, the current literature still lacks a design classification strategy that incorporates parametric uncertainty and desired design confidence. To address this gap, this paper offers a novel interpretation of the acceptance region by defining the decision boundary as the hypersurface which isolates the designs that exceed a user-defined level of confidence given parametric uncertainty. This work addresses the construction of this novel decision boundary using computationally efficient algorithms that were developed for reliability analysis and decision boundary estimation. The approach proposed in this paper is verified on two physical examples from structural and thermal analysis using Support Vector Machines and Efficient Global Optimization-based contour estimation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Alternating Direction Decomposition with Strong Bounding and Convexification (ADDSBC) for Solving Security Constrained AC Unit Commitment Problems

This project aims to develop efficient and robust computational methods for solving the security-constrained unit commitment and alternating current optimal power flow problem (SC-UC-ACOPF). The SC-UC-ACOPF problem is at the center of the short-term operation of the U.S. Power Grid. It is solved every week, every day, and every 10 minutes to plan for the optimal action of electricity generation and consumption by minimizing the generation cost and maintaining power system reliability against potential disruptions of equipment failures. In mathematical terms, SC-UC-ACOPF is a challenging large-scale mixed-integer nonlinear optimization model. This means that the decisions involve both discrete variables, e.g. the turning on and off of generators and switching of transmission lines and transformers, and continuous decisions, e.g. the amount of energy generated by each generator and the power flows in the power grid. The physics of the power flow is described by nonlinear equations involving real and reactive power and bus voltages. Another key feature is the large number of contingencies, i.e. the system needs to stay reliable in face of failure of any one equipment, such as transmission lines and generators. The U.S. power grids are extremely complicated and large scale with more than 5,000 generators, 50,000 buses, and 100,000 high-voltage transmission lines, making the SC-UC-ACOPF a very large-scale computation challenge. The research developed in this project aims to solve the SC-UC-ACOPF problems in the three timescales, i.e. weekly, daily, and every 10-min. The proposed computational methods are built on a principled algorithmic approach of decomposition and penalization. More specifically, the algorithm develops spatial and temporal decomposition by exploiting the strong temporal coupling and weak spatial coupling of the UC problem and the complementary feature, i.e. weak temporal coupling and strong spatial coupling of the ACOPF problem. The algorithm also leverages recent progresses in strong convex relaxation of ACOPF. A unique feature of the proposed approach is that it generates a valid, global upper bound on the optimal maximum profit. In this way, a global optimality gap is available to measure the quality of the solution. To further speed up computation, the research team has developed a plethora of effective heuristics to strengthen the iterative penalty-based decomposition framework. For instance, a heuristic is developed to construct inner approximations of the time coupling constraints within the time decoupled problems. Contingencies are pre-screened and low-rank matrix computation is exploited to find the almost unique solution to each contingency. A novel heuristic for line switching is proposed and tested with positive impacts on instances where line switching is beneficial. Taking a systematic approach and carefully handling every detail of the problem pays off. The TIM-GO’s performance throughout the trials and the final event was stellar. TIM-GO garnered the second highest total prize money and is ranked in the top three positions across all categories of comparison.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

A general Bayesian algorithm for the autonomous alignment of beamlines

Autonomous methods to align beamlines can decrease the amount of time spent on diagnostics, and also uncover better global optima leading to better beam quality. The alignment of these beamlines is a high-dimensional expensive-to-sample optimization problem involving the simultaneous treatment of many optical elements with correlated and nonlinear dynamics. Bayesian optimization is a strategy of efficient global optimization that has proved successful in similar regimes in a wide variety of beamline alignment applications, though it has typically been implemented for particular beamlines and optimization tasks. In this paper, we present a basic formulation of Bayesian inference and Gaussian process models as they relate to multi-objective Bayesian optimization, as well as the practical challenges presented by beamline alignment. We show that the same general implementation of Bayesian optimization with special consideration for beamline alignment can quickly learn the dynamics of particular beamlines in an online fashion through hyperparameter fitting with no prior information. We present the implementation of a concise software framework for beamline alignment and test it on four different optimization problems for experiments on X-ray beamlines at the National Synchrotron Light Source II and the Advanced Light Source, and an electron beam at the Accelerator Test Facility, along with benchmarking on a simulated digital twin. We discuss new applications of the framework, and the potential for a unified approach to beamline alignment at synchrotron facilities.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

SANE: strategic autonomous non-smooth exploration for multiple optima discovery in multi-modal and non-differentiable black-box functions

Both computational and experimental material discovery bring forth the challenge of exploring multidimensional and multimodal parameter spaces, such as phase diagrams of Hamiltonians with multiple interactions, composition spaces of combinatorial libraries, material structure image spaces, and molecular embedding spaces. Often these systems are black-boxes and time-consuming to evaluate, which resulted in strong interest towards active learning methods such as Bayesian optimization (BO). However, these systems are often noisy which make the black box function severely multi-modal and non-differentiable, where a vanilla BO can get overly focused near a single or faux optimum, deviating from the broader goal of scientific discovery. To address these limitations, here we developed Strategic Autonomous Non-Smooth Exploration (SANE) to facilitate an intelligent Bayesian optimized navigation with a proposed cost-driven probabilistic acquisition function to find multiple global and local optimal regions, avoiding the tendency to becoming trapped in a single optimum. To distinguish between a true and false optimal region due to noisy experimental measurements, a human (domain) knowledge driven dynamic surrogate gate is integrated with SANE. We implemented the gate-SANE into pre-acquired piezoresponse spectroscopy data of a ferroelectric combinatorial library with high noise levels in specific regions, and piezoresponse force microscopy (PFM) hyperspectral data. SANE demonstrated better performance than classical BO to facilitate the exploration of multiple optimal regions and thereby prioritized learning with higher coverage of scientific values in autonomous experiments. Our work showcases the potential application of this method to real-world experiments, where such combined strategic and human intervening approaches can be critical to unlocking new discoveries in autonomous research.

Biswas, Arpan [University of Tennessee, Knoxville,↗
DOE OSTI2025

MOOSE ProbML: Parallelizable Probabilistic Machine Learning and Uncertainty Quantification Capabilities

The Multiphysics Object Oriented Simulation Environment (MOOSE) is a widely used open- source finite element software for performing multiphysics multiscale simulations in a massively parallel fashion. Recently, the computational team at Idaho National Laboratory (INL) has implemented Probabilistic Machine Learning (ProbML) capabilities in MOOSE—in a parallelized fashion—and enable active learning with large-scale computational models for tasks such as surrogate model development, scale bridging, forward/inverse uncertainty quantification (UQ), Bayesian optimization, etc. This presentation summarizes these developments in MOOSE along with demonstrations on several real applications relevant to nuclear energy. At the fundamental level, samplers like Monte Carlo/Latin Hypercube, variance reduction, parallelized Markov Chain Monte Carlo (MCMC) support uncertainty propagation in both forward and inverse settings. These samplers can be integrated with the Gaussian processes (GP) suite in MOOSE, which offer several variants like scalar GPs, multi-output GPs, and deep GPs, to enable active learning. These GPs can be tuned using gradient-based optimization methods like Adam and its variants or gradient-free methods like the elliptical slice sampler (a variant of MCMC adept under Gaussian settings) for more complex covariance kernels or likelihoods whose gradient computations can be cumbersome. A variety of batch acquisition functions permit parallelized evaluation of the computational model and support different learning objectives with high efficiency like Bayesian inference, global surrogate development, optimization, etc. Furthermore, libtorch integration supports training, evaluation, and re-training of neural networks and other complex machine learning models in active learning settings. The impacts of these developments are shown on several real applications: (1) nuclear fuel inverse UQ and model inadequacy assessment using the Kennedy O’Hagan framework; (2) uncertainty aware surrogate modeling for additive manufacturing to predict field quantities; (3) nuclear reactor rare events analysis; and (4) complex fluid flow prediction using a global surrogate with quantified prediction uncertainty. Finally, the outlook of MOOSE ProbML is discussed for both outer-loop and inner-loop computations in the broad view to accelerate fuels and materials qualification, address gaps in knowledge and data, and assess new reactor/fuel systems.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2026

Kinetics Modeling and Reactor Design Study of Glucose-to-Terpenes Cell-Free Conversion

Cell-free systems offer many advantages over traditional biological conversion by eliminating biological growth constraints. It also offers easy manipulation and finetuning of the reaction conditions for each individual enzyme. The conversion of cellulosic glucose to Limonene, a terpene, is a promising pathway for producing fuels and chemicals. Recent advances in developing cell-free systems focuses on bench scale optimization of terpene yield and to demonstrate its feasibility towards commercialization [1,2]. There is significant knowledge gap regarding reaction kinetics of these cell-free systems to further study how it will perform at larger scale. We present here, our studies on reaction kinetics and reactor design implications of cell-free glucose to Limonene conversion to facilitate the further development and commercialization of this process. We developed a novel kinetic model based on the metabolic-network structure of the cell-free system with multi-substrate reversible Michaelis-Menten rate law. To estimate kinetic parameters for this system of rate equations, we employed Bayesian optimization to perform global search with the assistance of gaussian processes to balance exploration and exploitation. The model parameters estimated showed good results compared with experimental data. The estimated parameters were used to perform sensitivity analysis. We found that Hexokinase is one of the most critical enzymes that affect the conversion of the glucose. We also observed that abundance of co-factors is also critical to the conversion of glucose to limonene. We investigated packed bed reactors with enzymes immobilized on the surface of particles to convert glucose stream into Limonene for larger scale production. The reactor design such as particle size, enzyme loading, and flow rate are found to be critical for improving yields. [1] Dudley, Q.M., Nash, C.J. and Jewett, M.C., 2019. Synthetic Biology, 4(1), p.ysz003. [2] Korman, T.P., Opgenorth, P.H. and Bowie, J.U., 2017. Nature communications, 8(1), p.15526.

09 BIOMASS FUELS↗