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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Consider the Consequences: A Powerful Approach for Reducing ICS Cyber Risk

Here, by identifying and analyzing threats, vulnerabilities, and impacts, asset owners can develop a risk profile for their industrial control systems (ICSs). This information is essential in developing, prioritizing, and implementing mitigations to reduce ICS cyber risk. To help bridge the gap between the cyber and physical domains, and gain a better understanding of cascading cyber/physical impacts, this paper will discuss the safety perspective of physical impacts, describe the ICS cyber kill chain model, explain the cyber/physical interface, review the “layers of protection analysis model” from a security perspective, discuss protection layers, and suggest a reference architecture for securing digital control devices.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2025

Data-driven emulation of modal aerosol microphysics via neural operator-based modeling

The complexity and the small characteristic scales of aerosol microphysical processes pose a big challenge for accurate and efficient Earth system simulations at regional and global scales. In this work, we construct and evaluate a surrogate model: the aerosol deep operator network (ADON), a physics-inspired dual-net architecture for emulating the aerosol microphysics parameterization suite in the version 2 of the Energy Earth System Model (E3SMv2). The current version of the surrogate model is trained on a dataset comprising 9.8 million samples obtained from a global E3SMv2 simulation with the horizontal resolution of about one degree under cloud-free conditions. Incorporating domain spatial and temporal coordinates, as well as principle components extracted from training data, the dual-net surrogate model effectively captures the intricate representations of aerosol and the relationship with atmospheric state variables, achieving an R-squared score over $$95.7\%$$ for all the lognormal aerosol modes in the extrapolated regime. The validated model provides feature importance of input variables and their impact on the predictive capacity of the surrogate model in relation to the E3SM. The computational cost of online inference time deployed on CPUs and GPUs with lower precisions highlights ADON’s efficiency and potential in robust predictive modeling for large-scale Earth system computations.

Bai, Zhe↗
NASA NTRS1994

Failure analysis of woven and braided fabric reinforced composites

A general purpose micromechanics analysis that discretely models the yarn architecture within the textile repeating unit cell was developed to predict overall, three dimensional, thermal and mechanical properties, damage initiation and progression, and strength. This analytical technique was implemented in a user-friendly, personal computer-based, menu-driven code called Textile Composite Analysis for Design (TEXCAD). TEXCAD was used to analyze plain weave and 2x2, 2-D triaxial braided composites. The calculated tension, compression, and shear strengths correlated well with available test data for both woven and braided composites. Parametric studies were performed on both woven and braided architectures to investigate the effects of parameters such as yarn size, yarn spacing, yarn crimp, braid angle, and overall fiber volume fraction on the strength properties of the textile composite.

Naik, Rajiv A.↗
DOE OSTI2024

LivChat.....So Far

This presentation provides an overview of LivChat, a managed ChatGPT service developed by Lawrence Livermore National Laboratory (LLNL) under the auspices of the U.S. Department of Energy. The initiative was driven by a high demand for generative AI services, the need for enhanced security, and the goal of increasing productivity across various use cases. The development journey involved exploring open-source models and iterating with OpenAI/Azure solutions. The presentation delves into the architecture of LivChat, highlighting its user interface (UI) and backend components. The backend is designed to be separate, RESTful, integrative, and scalable, ensuring robust performance and adaptability. Despite the advanced technology, the presentation emphasizes that LivChat is not a magical solution but a sophisticated tool that requires realistic expectations. Looking ahead, the presentation outlines future directions for LivChat, including training, retrieval-augmented generation (RAG), and innovative ingestion methods. These advancements aim to further enhance the capabilities and applications of LivChat, ensuring it remains at the forefront of generative AI services.

Computer science↗
DOE OSTI2025

Physics-informed latent neural operator for real-time predictions of time-dependent parametric PDEs

Deep operator network (DeepONet) has shown significant promise as surrogate models for systems governed by partial differential equations (PDEs), enabling accurate mappings between infinite-dimensional function spaces. However, when applied to systems with high-dimensional input-output mappings arising from large numbers of spatial and temporal collocation points, these models often require heavily overparameterized networks, leading to long training times. Latent DeepONet addresses some of these challenges by introducing a two-step approach: first learning a reduced latent space using a separate model, followed by operator learning within this latent space. While efficient, this method is inherently data-driven and lacks mechanisms for incorporating physical laws, limiting its robustness and generalizability in data-scarce settings. Here, in this work, we propose PI-Latent-NO, a physics-informed latent neural operator framework that integrates governing physics directly into the learning process. Our architecture features two coupled DeepONets trained end-to-end: a Latent-DeepONet that learns a low-dimensional representation of the solution, and a Reconstruction-DeepONet that maps this latent representation back to the physical space. By embedding PDE constraints into the training via automatic differentiation, our method eliminates the need for labeled training data and ensures physics-consistent predictions. The proposed framework is both memory and compute-efficient, exhibiting near-constant scaling with problem size and demonstrating significant speedups over traditional physics-informed operator models. We validate our approach on a range of parametric PDEs, showcasing its accuracy, scalability, and suitability for real-time prediction in complex physical systems.

Latent representations↗
DOE OSTI2025

RatXcan: A framework for cross-species integration of genome-wide association and gene expression data

Genome-wide association studies (GWAS) have implicated specific alleles and genes as risk factors for numerous complex traits. However, translating GWAS results into biologically and therapeutically meaningful discoveries remains extremely challenging. Most GWAS results identify noncoding regions of the genome, suggesting that differences in gene regulation are the major driver of trait variability. To better integrate GWAS results with gene regulatory polymorphisms, we previously developed PrediXcan (also known as “transcriptome-wide association studies” orTWAS), which maps SNPs to predicted gene expression using GWAS data. In this study, we developed RatXcan, a framework that extends this methodology to outbred heterogeneous stock (HS) rats. RatXcan accounts for the close familial relationships among HS rats by modeling the relatedness with a random effect that encodes the genetic relatedness. RatXcan also corrects for polygenic-driven inflation because of the equivalence between a relatedness random effect and the infinitesimal polygenic model. To develop RatXcan, we trained transcript predictors for 8,934 genes using reference genotype and expression data from five rat brain regions. We found that the cis genetic architecture of gene expression in both rats and humans was sparse and similar across brain tissues. We tested the association between predicted expression in rats and two example traits (body length and BMI) using phenotype and genotype data from 5,401 densely genotyped HS rats and identified a significant enrichment between the genes associated with rat and human body length and BMI. Thus, RatXcan represents a valuable tool for identifying the relationship between gene expression and phenotypes across species and paves the way to explore shared biological mechanisms of complex traits.

Genetics & Heredity↗
DOE OSTI2024

Next-Generation Materials Design: Quantum Mechanics and Data-Driven Modeling

The future of materials design is rapidly advancing through the combination of quantum mechanics and data-driven modeling. These approaches integrate quantum principles with advanced data analysis, enabling precise insights into material behavior. This talk will highlight recent progress in using these methods for computational design, particularly in high-entropy alloy catalysts, emphasizing the role of hierarchical machine-learning architectures for accurate predictions. Additionally, I will discuss our work on developing machine learning interatomic potentials (MLPs) for single-element metals, metal oxides, and alloys under extreme conditions, focusing on melting behavior and phase properties at high temperatures and pressures. We have also refined our MLP models to capture dynamic surface interactions, such as CO2 and CO adsorption on MgO, using both static and molecular dynamics simulations. These models maintain high accuracy while significantly reducing computational costs compared to first-principles calculations. By enabling efficient and accurate simulations, this work supports broader community adoption, optimizes datasets for materials discovery, and extends the accessible time, size, and environmental conditions beyond the limits of experiments and traditional simulations.

machine learning↗
NASA NTRS2009

Dshell++: A Component Based, Reusable Space System Simulation Framework

This paper describes the multi-mission Dshell++ simulation framework for high fidelity, physics-based simulation of spacecraft, robotic manipulation and mobility systems. Dshell++ is a C++/Python library which uses modern script driven object-oriented techniques to allow component reuse and a dynamic run-time interface for complex, high-fidelity simulation of spacecraft and robotic systems. The goal of the Dshell++ architecture is to manage the inherent complexity of physicsbased simulations while supporting component model reuse across missions. The framework provides several features that support a large degree of simulation configurability and usability.

Software↗
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↗
NASA NTRS1993

System performance predictions for Space Station Freedom's electric power system

Space Station Freedom Electric Power System (EPS) capability to effectively deliver power to housekeeping and user loads continues to strongly influence Freedom's design and planned approaches for assembly and operations. The EPS design consists of silicon photovoltaic (PV) arrays, nickel-hydrogen batteries, and direct current power management and distribution hardware and cabling. To properly characterize the inherent EPS design capability, detailed system performance analyses must be performed for early stages as well as for the fully assembled station up to 15 years after beginning of life. Such analyses were repeatedly performed using the FORTRAN code SPACE (Station Power Analysis for Capability Evaluation) developed at the NASA Lewis Research Center over a 10-year period. SPACE combines orbital mechanics routines, station orientation/pointing routines, PV array and battery performance models, and a distribution system load-flow analysis to predict EPS performance. Time-dependent, performance degradation, low earth orbit environmental interactions, and EPS architecture build-up are incorporated in SPACE. Results from two typical SPACE analytical cases are presented: (1) an electric load driven case and (2) a maximum EPS capability case.

Kerslake, Thomas W.↗
DOE OSTI2026

ZENN: A thermodynamics-inspired computational framework for heterogeneous data–driven modeling

Traditional entropy-based methods—such as cross-entropy loss in classification problems—have long been essential tools for representing the information uncertainty and physical disorder in data and for developing artificial intelligence algorithms. However, the rapid growth of data across various domains has introduced new challenges, particularly the integration of heterogeneous datasets with intrinsic disparities. To address this, we introduce a zentropy-enhanced neural network (ZENN), extending zentropy theory into the data science domain via intrinsic entropy, enabling more effective learning from heterogeneous data sources. ZENN simultaneously learns both energy and intrinsic entropy components, capturing the underlying structure of multisource data. To support this, we redesign the neural network architecture to better reflect the intrinsic properties and variability inherent in diverse datasets. We demonstrate the effectiveness of ZENN on classification tasks and energy landscape reconstructions, showing its superior generalization capabilities and robustness-particularly in predicting high-order derivatives. In image and text classification tasks, ZENN demonstrates superior generalization by introducing a learnable temperature variable that models latent multisource heterogeneity, allowing it to surpass state-of-the-art models on CIFAR-10/100, BBC News, and AG News. As a practical application in materials science, we employ ZENN to reconstruct the Helmholtz energy landscape of Fe3Pt using data generated from density functional theory and capture key material behaviors, including negative thermal expansion and the critical point in the temperature–pressure space. Overall, this work presents a zentropy-grounded framework for data-driven machine learning, positioning ZENN as a versatile and robust approach for scientific problems involving complex, heterogeneous datasets.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Multi-objective Bayesian optimization of ferroelectric materials with interfacial control for memory and energy storage applications

Optimization of materials’ performance for specific applications often requires balancing multiple aspects of materials’ functionality. Even for the cases where a generative physical model of material behavior is known and reliable, this often requires search over multidimensional function space to identify low-dimensional manifold corresponding to the required Pareto front. In this work, we introduce the multi-objective Bayesian optimization (MOBO) workflow for the ferroelectric/antiferroelectric performance optimization for memory and energy storage applications based on the numerical solution of the Ginzburg–Landau equation with electrochemical or semiconducting boundary conditions. MOBO is a low computational cost optimization tool for expensive multi-objective functions, where we update posterior surrogate Gaussian process models from prior evaluations and then select future evaluations from maximizing an acquisition function. Using the parameters for a prototype bulk antiferroelectric (PbZrO 3 ), we first develop a physics-driven decision tree of target functions from the loop structures. We further develop a physics-driven MOBO architecture to explore multidimensional parameter space and build Pareto-frontiers by maximizing two target functions jointly—energy storage and loss. This approach allows for rapid initial materials and device parameter selection for a given application and can be further expanded toward the active experiment setting. The associated notebooks provide both the tutorial on MOBO and allow us to reproduce the reported analyses and apply them to other systems (https://github.com/arpanbiswas52/MOBO_AFI_Supplements).

36 MATERIALS SCIENCE↗
DOE OSTI2026

Machine Learning Based Metamodel for Faster Life Cycle Assessment of Large Portfolio of Buildings

Managing a large portfolio of buildings involves decisions on reuse, retrofit, renovation, rehabilitation, and new construction, influenced by trade-offs between performance metrics such as cost, time, and operational flexibility over the building's life cycle. Traditional life cycle assessment tools for evaluating these metrics can be labor- and compute-intensive, requiring extensive data and modeling for each building. Metamodels (or surrogate models) using machine learning have been explored as faster alternatives, but training these models has been hindered by the limited availability of comprehensive data on key life cycle metrics. Recent advancements in machine learning, particularly deep learning techniques like zero-shot and few-shot learning, allow models to learn from sparse or limited data. We propose a machine learning-based metamodel that leverages these techniques for rapid estimation of key building life cycle metrics. This presentation will cover the model architecture, data collection, training, and validation processes, along with an ongoing case study applied to a large portfolio of buildings. We will discuss the model's performance in terms of accuracy, compute time, limitations, and its potential for expanding to additional life cycle metrics. This data-driven approach offers a promising direction for the rapid evaluation of large building portfolios.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Application-Driven Creation of Building Metadata Models with Semantic Sufficiency

Semantic metadata models such as Brick, RealEstateCore, Project Haystack, and BOT promise to simplify and lower the cost of developing software for smart buildings, enabling the widespread deployment of energy efficiency applications. However, creating these models remains a challenge. Despite recent advances in creating models from existing digital representations like point labels and architectural models, there is still no feedback mechanism to ensure that the human input to these methods results in a model that can actually support the desired software. In this paper, we introduce the notion of semantic sufficiency, a practical principle for semantic metadata model creation that asserts that a model is "finished" when it contains the metadata necessary to support a given set of applications. To support semantic sufficiency, we design a standard representation for capturing application metadata requirements and a templating system for generating common metadata model components with limited user input. We then construct an iterative model creation workflow that integrates metadata requirements to direct the model creation effort, and present several novel optimizations that increase the model utility while minimizing the effort by a human operator. These new abstractions for model creation and validation lower model development costs and ensure the utility of the resulting model, thus facilitating the adoption of intelligent building applications.

applications↗
DOE OSTI2021

Incorporating Valve Switching Losses Into a Static Optimal Control Algorithm for the Hybrid Hydraulic-Electric Architecture (HHEA)

The Hybrid Hydraulic-Electric Architecture (HHEA) has, in recent years, been proposed as an energy efficient alternative to conventional load-sensing architectures in mobile machines such as excavators and wheel-loaders. HHEA leverages the advantages of hydraulic power and electric power to eliminate throttling valves while also improving the energy and control performance of the system. The architecture utilizes a set of common pressure rails to provide a majority of power and and a small electric motor driven pump to modulate this power to meet the exact demand. Previous work has developed a computationally efficient Lagrange Multiplier approach for determining the optimal pressure rail selections that minimizes the energy losses in the system. The static model used considers only the energy use for each pressure rail selection but not the losses associated with the valves during the transition. This paper presents an approach to include the switching losses in the model and in the optimization procedure. To capture the switching losses, switching events between different rails and at various input and output flow rates were simulated with consideration of valve spool dynamics. A parameterized model that summarizes the losses is then obtained, allowing switching losses to be added to the previous energy analysis. The performance of the switching loss model was compared with reference data obtained from a high-fidelity simulation model. To incorporate the switching losses into optimal control algorithm, an efficient dynamic programming approach that prevents frequent switching is adopted in place of the Lagrange multiplier approach. The overall effect of switching losses on the energy consumption and optimal control decisions is presented. In general, switching losses contribute to about 9–10% of input energy.

24 POWER TRANSMISSION AND DISTRIBUTION↗
NASA NTRSDate not supplied

System Engineering & Integration (SE&I) In-Situ Resource Utilization (ISRU) Modeling and Analysis (SIMA) Tool for Subsystem Integration into Full-Scale Architectures

In situ resource utilization (ISRU) is the practice of producing mission consumables from local lunar/planetary resources, thereby minimizing system launch mass requirements, mainly through the production of propellant fuel components and life support resources. Modeling full ISRU technology architectures significantly impacts the design and optimization of individual unit processes and facilitates their introduction into service with the Science Technology Mission Directorate (STMD) logistical planning and operation space. The Mission Analysis and Integration Tool (MAIT) is a modeling framework that connects individual ISRU subsystem models for the purposes of technology down select, scaling & optimization, and end-to-end process planning. The development project team seeks to address specific STMD capability gaps by simulating ISRU systems in MAIT. The goal is to produce system architectures for the Moon and Mars that are linked to Key Performance Parameters (KPP) and environmental requirements. To that end, the framework is adaptive, flexible, and suitable for collaboration among government, private sector, and international entities. Our approach currently provides conventional outputs, such as mass, power, and volume, to analyze whole system trade spaces. However, the framework was designed to validate current breadboard subsystems, simulate future process design capacity, and allow flexibility to any external developer-driven subsystem model that is in a state of evolution.

SE&I↗
DOE OSTI2014

RBAC Driven Least Privilege Architecture For Control Systems

The concept of role based access control (RBAC) within the IT environment has been studied by researchers and was supported by NIST (circa 1992). This earlier work highlighted the benefits of RBAC which include reduced administrative workload and policies which are easier to analyze and apply. The goals of this research were to expand the application of RBAC in the following ways. Apply RBAC to the control systems environment: The typical RBAC model within the IT environment is used to control a user’s access to files. Within the control system environment files are replaced with measurement (e.g., temperature) and control (e.g. valve) points organized as a hierarchy of control assets (e.g. a boiler, compressor, refinery unit). Control points have parameters (e.g., high alarm limit, set point, etc.) associated with them. The RBAC model is extended to support access to points and their parameters based upon roles while at the same time allowing permissions for the points to be defined at the asset level or point level directly. In addition, centralized policy administration with distributed access enforcement mechanisms was developed to support the distributed architecture of distributed control systems and SCADA; Extend the RBAC model to include access control for software and devices: The established RBAC approach is to assign users to roles. This work extends that notion by first breaking the control system down into three layers 1) users, 2) software and 3) devices. An RBAC model is then created for each of these three layers. The result is that RBAC can be used to define machine-to-machine policy enforced via the IP security (IPsec) protocol. This highlights the potential to use RBAC for machine-to-machine connectivity within the internet of things; and Enable dynamic policy based upon the operating mode of the system: The IT environment is generally static with respect to policy. However, large cyber physical systems such as industrial controls have various operating modes (start-up, normal operation, emergency, shut-down and maintenance are typical). The policy enforcement architecture must be able to support changes in access permissions as the mode of the control system changes. For example an operator’s role may not allow the operator to shut down a pump during “normal operation” but that same operator role may be given permission to shut down the pump if the refinery transitions to “emergency” mode. The effectiveness of the approach was validated by applying it to the Experion Process Knowledge System. This is a large commercial industrial control system often used to control oil refineries and other assets within the oil and gas sector. As a by-product, other industries using Experion (Pharmaceuticals, Specialty Chemicals, etc.) also benefit from increased security. Policies representative of those that would be used within an oil refinery were created and validated against the RBAC model as implemented in the underlying SQL database. The administration of policy is simplified which in turn makes it practical for security administrators to specify policies which enforce least privilege. The result is a qualitative reduction in risk. The benefits of the enhanced RBAC model are clear and as a result. Honeywell is incorporating portions of the RBAC research into the 2014 release of Experion.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

SIERRA Low Mach Module: Fuego Theory Manual (V.4.44)

The SIERRA Low Mach Module: Fuego along with the SIERRA Participating Media Radiation Module: Syrinx, henceforth referred to as Fuego and Syrinx, respectively, are the key elements of the ASCI fire environment simulation project. The fire environment simulation project is directed at characterizing both open large-scale pool fires and building enclosure fires. Fuego represents the turbulent, buoyantly-driven incompressible flow, heat transfer, mass transfer, combustion, soot, and absorption coefficient model portion of the simulation software. Syrinx represents the participating-media thermal radiation mechanics. This project is an integral part of the SIERRA multi-mechanics software development project. Fuego depends heavily upon the core architecture developments provided by SIERRA for massively parallel computing, solution adaptivity, and mechanics coupling on unstructured grids.

97 MATHEMATICS AND COMPUTING↗