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DOE OSTI2025

Predicting Initial Trans-Membrane Pressure for Optimized Operations in UF Unit Using Random Forest

With the growing scarcity of freshwater, innovative process design mechanisms like Reverse Osmosis (RO) are increasingly gaining attention among water treatment utilities to address the rising demand. Ensuring reliable water production necessitates efficient resource utilization, minimizing downtime in (ultra-filtration) UF systems. Recent advancements in machine learning (ML) have enabled the development of accurate data-driven models for Model Predictive Control (MPC), often requiring minimal prior knowledge of underlying physical processes. In this study, we present predictive regression models based on Random Forest (RF) and Auto-Regressive (AR) approaches to forecast the initial Trans-Membrane Pressure (TMP) for each filtration cycle in data generated by Direct Potable Reuse (DPR) systems. The proposed RF-based model demonstrates superior performance compared to baseline methods, including historical mean, Last Observation Carried Forward (LOCF), and naïve AR models, across various forecasting horizons in terms of root mean square error (RMSE) metric. To evaluate how different classes of process variables contribute to TMP dynamics over time, we examine the feature importance of independent covariates across multiple forecast horizons. This analysis provides insight into the temporal relevance of operational and sensor-derived features, guiding control and monitoring strategies. Additionally, the impact of hyperparameter tuning on TMP prediction performance is studied for both direct and recursive RF modelling approaches across increasing forecast horizons. Accurate prediction of initial TMP is critical for optimizing RO operations, as it enables the development of robust modelling frameworks by accurately estimating membrane fouling trends, thereby enhancing process efficiency and long-term reliability. The demonstrated efficacy of the RF-based approach highlights its potential as a tool for real-time decision-making in water treatment systems, paving the way for advanced process optimization and sustainable water resource management.

Mukherjee, Subrata [ORNL] (ORCID:0000000309930338)↗

DOE OSTI2025

Predicting Initial Trans-Membrane Pressure for Optimized Operations in UF Unit Using Random Forest

With the growing scarcity of freshwater, innovative process design mechanisms like Ultra-filtration(UF) units are increasingly gaining attention among water treatment utilities to address the rising demand. Ensuring reliable water production necessitates efficient resource utilization, minimizing downtime in UF systems. Recent advancements in machine learning (ML) have enabled the development of accurate data-driven models for Model Predictive Control (MPC), often requiring minimal prior knowledge of underlying physical processes. In this study, we present predictive regression models based on Random Forest (RF) and Auto-Regressive (AR) approaches to forecast the initial Trans-Membrane Pressure (TMP) for each filtration cycle in data generated by Direct Potable Reuse (DPR) systems. The proposed RF-based model demonstrates superior performance compared to baseline methods, including historical mean, Last Observation Carried Forward (LOCF), and naïve AR models, across various forecasting horizons in terms of root mean square (RMSE) metric. Accurate prediction of initial TMP is critical for optimizing CCRO operations, as it enables the development of robust modelling frameworks that enhance process efficiency and reliability. The demonstrated efficacy of the RF-based approach highlights its potential as a tool for real-time decision-making in water treatment systems, paving the way for advanced process optimization and sustainable water resource management.

Mukherjee, Subrata [ORNL] (ORCID:0000000309930338)↗

DOE OSTI2019

Performance portability study for massively parallel computational fluid dynamics application on scalable heterogeneous architectures

Patient-specific hemodynamic simulations have the possibility to greatly improve both the diagnosis and treatment of a variety of vascular diseases. Portability will enable wider adoption of computational fluid dynamics (CFD) applications in the biomedical research community and targeting to platforms ideally suited to different vascular regions. Here, we introduce a case study in performance portability that assesses (1) the ease of porting an MPI application optimized for one specific architecture to new platforms using variants of hybrid MPI+X programming models; (2) performance portability seen when simulating blood flow in three different vascular regions on diverse heterogeneous architectures; (3) model-based performance prediction for future architectures; and (4) performance scaling of the hybrid MPI+X programming on parallel heterogeneous systems. We report on the lessons learned in porting HARVEY, a massively parallel CFD application, from traditional multicore CPUs to diverse heterogeneous architectures ranging from NVIDIA/AMD GPUs to Intel MICs and Altera FPGAs.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Structure of the divergent human astrovirus MLB capsid spike

Despite their worldwide prevalence and association with human disease, the molecular bases of human astrovirus (HAstV) infection and evolution remain poorly characterized. Here, we report the structure of the capsid protein spike of the divergent HAstV MLB clade (HAstV MLB). While the structure shares a similar folding topology with that of classical-clade HAstV spikes, it is otherwise strikingly different. We find no evidence of a conserved receptor-binding site between the MLB and classical HAstV spikes, suggesting that MLB and classical HAstVs utilize different receptors for host-cell attachment. We provide evidence for this hypothesis using a novel HAstV infection competition assay. Comparisons of the HAstV MLB spike structure with structures predicted from its sequence reveal poor matches, but template-based predictions were surprisingly accurate relative to machine-learning-based predictions. Our data provide a foundation for understanding the mechanisms of infection by diverse HAstVs and can support structure determination in similarly unstudied systems.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2026

Predictive Chemical Kinetic Modeling: Where We Succeed, Where We Struggle, and What Comes Next

Chemical kinetic modeling plays a foundational role in fields ranging from energy to environmental science, pharmaceuticals, and advanced materials. The past two decades have seen remarkable progress, particularly in modeling gas-phase reactions for thermochemical processes, leading to impactful industrial applications such as steam cracking and air quality management. However, new challenges are emerging. The successful development of systematic methodologies for the description of gas-phase kinetics opens the possibility to apply the same approach to the study of more challenging systems. Here, we review recent advances, including ab initio transition state theory-based master equation estimation of elementary rates, automated mechanism generation, machine-learning-assisted kinetics, and uncertainty quantification, and discuss the advances needed to apply the same methodological approach in areas such as heterogeneous catalysis, electrochemistry, liquid-phase and solid-state reactivity, and multiscale model integration. We advocate for the development of targeted tools, especially methods that go beyond empirical tuning toward first-principles-based predictions. We highlight the need for accessible software and AIaugmented workflows to democratize modeling for industry and academia alike. In this perspective, we call attention to not only what has worked but also what remains unsolved, advocating to avoid overemphasizing successes in scientific works at the expense of realism. The next decade should focus on predictive capability, physical accuracy, and community infrastructure (e.g., databases and services) to enable innovation across diverse fields. We argue that kinetic modeling, properly equipped, can accelerate discovery far beyond its traditional domains.

ab initio calculations↗

DOE OSTI2018

Supervised classification of electric power transmission line nominal voltage from high-resolution aerial imagery

For many researchers, government agencies, and emergency responders, access to the geospatial data of US electric power infrastructure is invaluable for analysis, planning, and disaster recovery. Historically, however, access to high quality geospatial energy data has been limited to few agencies because of commercial licenses restrictions, and those resources which are widely accessible have been of poor quality, particularly with respect to reliability. Recent efforts to develop a highly reliable and publicly accessible alternative to the existing datasets were met with numerous challenges – not the least of which was filling the gaps in power transmission line voltage ratings. To address the line voltage rating problem, we developed and tested a basic methodology that fuses knowledge and techniques from power systems, geography, and machine learning domains. Specifically, we identified predictors of nominal voltage that could be extracted from aerial imagery and developed a tree-based classifier to classify nominal line voltage ratings. Overall, we found that line support height, support span, and conductor spacing are the best predictors of voltage ratings, and that the classifier built with these predictors had a reliable predictive accuracy (that is, within one voltage class for four out of the five classes sampled). In conclusion, we applied our approach to a study area in Minnesota.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2025

Quantifying dispersity in size and shape of nanoparticles from small-angle scattering data using machine learning based CREASE

Here, we use machine learning (ML) enhanced computational reverse engineering analysis of scattering experiments (CREASE) to interpret small-angle X-ray scattering (SAXS) data obtained from a system of nanoparticles without a priori knowledge of their exact shapes (e.g. spheres or ellipsoids), sizes (0.5–50 nm) and distributions. The SAXS measurements yielded three categories of scattering profiles exhibiting 'strong', 'weak' and 'no' features. Diminishing features (e.g. broadening or disappearing peaks) in scattering profiles have always been attributed to the presence of significant dispersity in the system. Such featureless SAXS data are not suitable for traditional analysis using analytical models. If one were to fit a relevant analytical model (e.g. the lmfit analytical model for polydisperse spheres) to these 'weak' and 'no' SAXS profiles from our nanoparticle systems, one would obtain non-unique interpretations of the data. Relying on electron microscopy to identify the distributions of nanoparticle shapes and sizes is also unfeasible, especially in high-throughput synthesis and characterization loops. In such situations, to identify the distributions of particle sizes and shapes that could be present in the sample, one must rely on methods like ML-CREASE to interpret the data quickly and output all relevant interpretations about the structure present in the system. The ML-CREASE optimization loop takes the experimental scattering profile as input and outputs multiple candidate solutions whose computed scattering profiles match the SAXS profile input. The ML-CREASE method outputs distributions of relevant structural features, such as the volume fraction of the nanoparticles in the system and the mean and standard deviation of the particle size and aspect ratio, assuming a type of distribution (e.g. normal, log-normal) for size and aspect ratio. We find that, for the SAXS profiles analyzed here, accounting for the shape dispersity along with size dispersity of the nanoparticles using ML-CREASE improved the match between the computed scattering profiles and input experimental profiles.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1977

Robot learning and error correction

A model of robot learning is described that associates previously unknown perceptions with the sensed known consequences of robot actions. For these actions, both the categories of outcomes and the corresponding sensory patterns are incorporated in a knowledge base by the system designer. Thus the robot is able to predict the outcome of an action and compare the expectation with the experience. New knowledge about what to expect in the world may then be incorporated by the robot in a pre-existing structure whether it detects accordance or discrepancy between a predicted consequence and experience. Errors committed during plan execution are detected by the same type of comparison process and learning may be applied to avoiding the errors.

Friedman, L.↗

NASA NTRS1987

Shuttle middeck fluid transfer experiment: Lessons learned

This presentation is based on the experience gained from having integrated and flown a shuttle middeck experiment. The experiment, which demonstrated filling, expulsion, and fluid behavior of a liquid storage system under low-gravity conditions, is briefly described. The advantages and disadvantages of middeck payloads compared to other shuttle payload provisions are discussed. A general approach to the integration process is described. The requirements for the shuttle interfaces--such as structures, pressurized systems, materials, instrumentation, and electrical power--are defined and the approach that was used to satisfy these requirements is presented. Currently the middeck experiment is being used as a test bed for the development of various space fluid system components.

Tegart, James↗

NASA NTRS1991

Hybrid neural network and fuzzy logic approaches for rendezvous and capture in space

The nonlinear behavior of many practical systems and unavailability of quantitative data regarding the input-output relations makes the analytical modeling of these systems very difficult. On the other hand, approximate reasoning-based controllers which do not require analytical models have demonstrated a number of successful applications such as the subway system in the city of Sendai. These applications have mainly concentrated on emulating the performance of a skilled human operator in the form of linguistic rules. However, the process of learning and tuning the control rules to achieve the desired performance remains a difficult task. Fuzzy Logic Control is based on fuzzy set theory. A fuzzy set is an extension of a crisp set. Crisp sets only allow full membership or no membership at all, whereas fuzzy sets allow partial membership. In other words, an element may partially belong to a set.

Berenji, Hamid R.↗

NASA NTRS2018

Creating Innovative Frameworks to Spur Cultural Change at NASA Armstrong Flight Research Center

Changing the culture of an organization is a monumental task that often takes years and has no set formula. Steps can be taken, however, to spur cultural change by creating spaces and infrastructure to serve as the initial driving force. An innovation space and a bicycle sharing (bike share) program were implemented at the National Aeronautics and Space Administration (NASA) Armstrong Flight Research Center (AFRC) (Edwards, California) with a vision toward connecting Center personnel, fostering collaboration and innovation, retaining newer employees, promoting flexibility, and improving the culture and workplace atmosphere. This paper discusses the steps taken, challenges faced, novel culture-change-focused design elements, lessons learned, acquired metrics, and how these initiated cultural change at AFRC. For both the innovation space and the bike share program, funding was negotiated and provided through the NASA Convergent Aeronautics Solutions (CAS) project, which was seeking to improve the innovation and collaboration capabilities at each of the four NASA aeronautics Centers. Key stakeholders across AFRC from upper management, facilities, safety, engineering, and procurement were identified early in the process and were consulted and included throughout execution to ensure that any encountered roadblocks could be easily navigated. Research was then conducted by attending conferences and visiting culture-changing organizations both inside and outside United States Government agencies. Distilling the research, identifying available space, and deciding on specific design elements for the space was conducted by a subset of individuals of diverse backgrounds to enable quick, effective decision-making. Decisions were made with the intent to increase usage and diversity of users of the space; care was taken to ensure a well-crafted atmosphere that would foster the desired culture change. The allocated physical space required major structural modifications, new furniture, and new capabilities that would bring people in. Decisions and desires underwent a rapid reiterative process in order to stay within budget and short deadlines, while holding firm to what was seen as fundamental elements of an innovation space. The framework for cultural change being established, the more difficult task began: incubating the desired culture. Intentional workday use of the innovation space was encouraged, and organized events coordinated in order to truly foster culture change. Such incubation supports the organic spread of culture change to all areas of AFRC. This framework was complemented and expanded by the implementation of the bike share program. Steps for implementation included bike selection based on lessons learned, creating bike stations and signage, implementing bike share rules, and building a volunteer maintenance infrastructure. A novel user-reporting feedback system at each bike station is a low-impact method of capturing usage metrics. Due to the nature of the work conducted at AFRC, the bike share program and feedback system were negotiated and vetted through various organizations including legal, safety, and operations. The innovation space and the bike share program together are an effective initial framework for innovation and collaboration. Culture change takes time, but the innovation space and the bike share program are already showing signs of making a positive impact on the AFRC workforce.

rooms↗

NASA NTRSDate not supplied

Standardizing Algorithm Documentation For Improved Scientific Data Understanding: The Algorithm Publication Tool Prototype

Algorithm Theoretical Basis Documents (ATBDs) are documents which accompany Earth observation data products generated from algorithms. While ATBDs are essential to scientific reproducibility, these key documents are not standardized and are often difficult to find. In this paper, we present the prototype Algorithm Publication Tool (APT), a cloud-based ATBD authoring and editing tool for NASA’s Earth science data systems. A standardized ATBD information model is also described as well as lessons learned from developing the prototype tool.

Kaylin Bugbee↗

NASA NTRS2021

On-demand Command and Control of ASTERIA with Cloud-based Ground Station Services

ASTERIA (Arcsecond Space Telescope Enabling Research in Astrophysics) was a 6-unit CubeSat technology demonstration mission that deployed from the International Space Station on November 20th, 2017. After successfully completing its 90-day primary mission that demonstrated arcsecond-level line-of-sight pointing and focal plane thermal stability for exoplanet detection, it entered an extended mission performing onboard software demonstrations to mature technology both in space and on the ground. One of the technologies was a completely cloud-based ground system leveraging Amazon Web Services (AWS) Ground Station service.Announced in December 2018 and launched in May 2019, AWS Ground Station is a fully managed ground station service that aims to reduce the overhead associated with developing and maintaining ground system infrastructure throughout the mission lifecycle. AWS Ground Station makes available the suite of features required for any ground system in support of low-Earth orbit (LEO) and medium-Earth Orbit (MEO) satellite operations on-demand and without setting up or maintaining long-term contracts. Charges are incurred on a per-minute basis for antenna usage during scheduled tracks. Support is available for S-band uplink and downlink, along with X-band narrowband and wideband downlink. Missions that use the service may reserve tracks with any licensed AWS Ground Station antennas located across each service region and have direct access to any AWS services in support of mission operations.The cloud-based architecture built around the AWS Ground Station service greatly enhanced ASTERIA mission operations by enabling end-to-end pass automation, on-demand contact scheduling and contingency planning, along with more efficient data downlink through station availability and station-to-station handovers. It incorporated open-source software, particularly NASA's AMMOS Instrument Toolkit (AIT) and Open Mission Control Technologies (OpenMCT), along with the AWS application programming interfaces (API) to the Ground Station, Elastic Compute Cloud (EC2) and Simple Storage Service (S3) services. After showcasing operability in August 2019, the team continued using and improving this novel ground system architecture until the end of mission in December 2019. This paper describes the cloud-based ground system, how it was designed, tested, and evaluated with an in-orbit spacecraft, the operational capabilities that it enabled, along with lessons learned and recommendations for future missions.

Fesq, Lorraine↗

NASA NTRSDate not supplied

Developing A Dependable Multi-Agent Rover Swarm Using cFS

The future of space exploration lies in cooperative autonomous systems. Ensuring their high integrity remains a challenge. The Robust Software Engineering group at NASA Ames Research Center has been developing the Troupe project to explore the challenges with developing and assuring high integrity of cooperative autonomous robotic systems. In particular, Troupe aims to develop a swarm of autonomous rovers capable of mapping unknown terrain and assure their high integrity using the advanced V&V tools developed in the group. In this paper, we present the evolution of the design of Troupe. We focus on the lessons learned in developing and assuring the rover swarm using core Flight System (cFS). In particular, we discuss the benefits and challenges in applying model-based development to develop the rover swarm.

space systems↗

NASA NTRSDate not supplied

Developing A Dependable Multi-Agent Rover Swarm Using cFS

space systems↗

DOE OSTI2021

MACHINE LEARNING BASED CHEMICAL EXPLOSIVE MODE ANALYSIS (ML-CEMA)

The software consists of a Machine Learning based Chemical Explosive Mode Analysis (ML-CEMA) tool for advanced computational flame diagnostics. CEMA, originally based on eigen-analysis of the local thermochemical system, is capable of identifying reaction fronts and limit phenomena such as auto-ignition and extinction in practical combustion systems, such as internal combustion engines and gas turbine combustors. However, the original CEMA is computationally expensive for large reaction mechanisms that are typically needed to describe fuel chemistry of practical large-hydrocarbon fuels. This novel ML-CEMA tool employs a ML technique to accelerate the eigen-analysis of the basic CEMA approach by orders of magnitude, thus making it suitable for practical fuels. In ML-CEMA,zero-dimensional (0D) reactors and one-dimensional (1D) premixed flames are first used to generate a large number of data points for neural network based ML training. The trained ML model is then used to perform CEMA prediction. This ML-CEMA tool has been demonstrated in canonical 0D and 1D configurations as well as highly-transient three-dimensional spray flames exhibiting multi-mode turbulent combustion, showing promising results. ML-CEMA, as a standalone tool, can be used for computationally-efficient diagnostics of massive datasets generated from both experiments and simulations. For example, based on spatially resolved measurements of a small set of reactive scalars(such as temperature, hydroxyl radical and formaldehyde), ML-CEMA can effectively identify flame fronts and rare events. ML-CEMA also provides a robust online or offline flame feature detection tool. When used for on-the-fly simulations, ML-CEMA further enables zone-adaptive combustion modeling, in which the predicted eigenvalue is used as a robust mode indicator for judicious assignment of locally-valid combustion models. This ML-CEMA based zone-adaptive model can lead to substantial computational cost savings when used for large-scale simulations of multi-mode combustion systems. Third Party Code Web Page to Download Code Web Page Location of Third Party License

Xu, Chao↗

NASA NTRS2000

ACTS Ka-Band Earth Stations: Technology, Performance, and Lessons Learned

The Advanced Communications Technology Satellite (ACTS) Project invested heavily in prototype Ka-band satellite ground terminals to conduct an experiments program with ACTS. The ACTS experiments program proposed to validate Ka-band satellite and ground-station technology, demonstrate future telecommunication services, demonstrate commercial viability and market acceptability of these new services, evaluate system networking and processing technology, and characterize Ka-band propagation effects, including development of techniques to mitigate signal fading. This paper will present a summary of the fixed ground terminals developed by the NASA Glenn Research Center and its industry partners, emphasizing the technology and performance of the terminals and the lessons learned throughout their 6-year operation, including the inclined orbit phase-of-operations. The fixed ground stations used for experiments by government, academic, and commercial entities used reflector-based offset-fed antenna systems with antennas ranging in size from 0.35 to 3.4 in. in diameter. Gateway earth stations included two systems referred to as the NASA Ground Station (NGS) and the Link Evaluation Terminal (LET).

Reinhart, Richard C.↗

DOE OSTI2022

Evaluating Image Classification Deep Convolutional Neural Network Architectures for Remaining Useful Life Estimation of Turbofan Engines

Accurate estimation of the remaining useful life (RUL) is a key component of condition-based maintenance (CBM) and prognosis and health management (PHM). Data-based models for the estimation of RUL are of particular interest because expert knowledge of systems is not always available, and physical modeling is often not feasible. Additionally, using data-based models, which make decisions based on raw sensor data, allow features to be learned instead of manually determined. In this work, deep convolutional neural network (CNN) architectures are investigated for their ability to estimate the RUL of turbofan engines. To improve the accuracy of the models, CNN architectures, which have proven successful in image classification, are implemented and tested. Specifically, the blocks used in the Visual Geometry Group (VGG) architecture, inception modules used in the GoogLeNet architecture, and residual blocks used in the ResNet architecture are incorporated. To account for varying flight lengths, the input to the models is a window of time series data collected from the engine under test. Window locations at the climb, cruise, and descent stages are considered. To further improve the RUL estimations, multiple overlapping windows at each location are used. This increases the amount of training data available and is found to increase the accuracy of the resulting RUL estimations by averaging the estimates from all overlapping segments. The model is trained and tested using the new Commercial Modular Aero-Propulsion System Simulation (N-CMAPSS) data set, and high prognosis accuracy was achieved. Furthermore, this work expands on the model developed and used in the 2021 PHM Society Data Challenge, which received second place.

convolutional neural networks↗