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All sources NASA NTRS DOE OSTI

DOE OSTI2018

Using Skyline to Analyze Data-Containing Liquid Chromatography, Ion Mobility Spectrometry, and Mass Spectrometry Dimensions

Recent advances in ion mobility spectrometry (IMS) have illustrated its power in determining the structural characteristics of a molecule, especially when coupled with other separations dimensions such as liquid chromatography (LC) and mass spectrometry (MS). However, these three separation techniques together greatly complicate data analyses, making better informatics tools essential for assessing the resulting data. In this manuscript, Skyline was adapted to analyze LC-IMS-CID-MS data from numerous instrument vendor datasets and determine the effect of adding the IMS dimension into the normal LC-MS molecular pipeline. For the initial evaluation, a tryptic digest of bovine serum albumin (BSA) was spiked into a yeast protein digest at seven different concentrations, and Skyline was able to rapidly analyze the MS and CID-MS data for 38 of the BSA peptides. Calibration curves for the precursor and fragment ions were assessed with and without the IMS dimension. In all cases, addition of the IMS dimension removed noise from co-eluting peptides with close m/z values, resulting in calibration curves with greater linearity and lower detection limits. This study presents an important informatics development since to date LC-IMS-CID-MS data from the different instrument vendors is often assessed manually and cannot be analyzed quickly. Because these evaluations require days for the analysis of only a few target molecules in a limited number of samples, it is unfeasible to evaluate hundreds of targets in numerous samples. Thus, this study showcases Skyline’s ability to work with the multidimensional LC-IMS-CID-MS data and provide biological and environmental insights rapidly. .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2018

Spark plasma sintering of structure-tailored ultrahigh-temperature components: First step to complex net shaping

The net-shaping capability in spark plasma sintering (SPS) of ultrahigh-temperature ceramics has been explored in this study. The annular or ring-like shape is considered here as the first step to a more complex geometry compared to a solid cylinder or disk. ZrC powders have been SPS processed in specially designed graphite tooling to achieve the annular shape geometry. Experimental runs have been carried out to determine the optimal processing parameters for producing highly dense ZrC specimens in this geometry. Finite-element modeling framework has been constructed to determine the internal stress evolution, as well as densification, during the SPS of the annular-shaped ZrC. The formulated processing schemes for ZrC have been adapted to process SiC/ZrB2 composite powder with the purpose of making tooling components for SPS applications. The applicability of the obtained composite SPS tooling has been evaluated at high temperature and high pressure associated with SPS regimes.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Toward the application of the Risk-Based Maintenance approach to a hydrogen-fueled manufacturing plant

Safety, reliability, and maintenance of hydrogen-based equipment, including Risk-Based Maintenance (RBM), have recently gained increasing attention, as hydrogen, while key to decarbonizing hard-to-abate sectors, raises safety concerns. However, two literature gaps limit the development of risk-based strategies for hydrogen technologies. First, existing RBM methodologies do not account for hydrogen-specific components, such as electrolyzers, which differ from conventional equipment. Second, available studies on electrolyzer reliability remain largely qualitative or laboratory-scale. This study addresses these gaps by proposing an adapted RBM methodology tailored to hydrogen-fueled manufacturing facilities. Integrating qualitative tools (e.g., FMEA) with probabilistic models (e.g., Bayesian Networks) enables comprehensive hazardous scenarios identification and likelihood estimation. A conceptual layout of a glass furnace supplied by a 3 MW PEM electrolyzer is considered as a case study to demonstrate the feasibility of the adapted RBM framework in identifying high-risk components and enabling maintenance prioritization, potentially improving plant safety.

08 HYDROGEN↗

NASA NTRS2007

A Review of Hypersonics Aerodynamics, Aerothermodynamics and Plasmadynamics Activities within NASA's Fundamental Aeronautics Program

The research program of the aerodynamics, aerothermodynamics and plasmadynamics discipline of NASA's Hypersonic Project is reviewed. Details are provided for each of its three components: 1) development of physics-based models of non-equilibrium chemistry, surface catalytic effects, turbulence, transition and radiation; 2) development of advanced simulation tools to enable increased spatial and time accuracy, increased geometrical complexity, grid adaptation, increased physical-processes complexity, uncertainty quantification and error control; and 3) establishment of experimental databases from ground and flight experiments to develop better understanding of high-speed flows and to provide data to validate and guide the development of simulation tools.

Salas, Manuel D.↗

NASA NTRS2005

Parallel Adaptive Mesh Refinement Library

Parallel Adaptive Mesh Refinement Library (PARAMESH) is a package of Fortran 90 subroutines designed to provide a computer programmer with an easy route to extension of (1) a previously written serial code that uses a logically Cartesian structured mesh into (2) a parallel code with adaptive mesh refinement (AMR). Alternatively, in its simplest use, and with minimal effort, PARAMESH can operate as a domain-decomposition tool for users who want to parallelize their serial codes but who do not wish to utilize adaptivity. The package builds a hierarchy of sub-grids to cover the computational domain of a given application program, with spatial resolution varying to satisfy the demands of the application. The sub-grid blocks form the nodes of a tree data structure (a quad-tree in two or an oct-tree in three dimensions). Each grid block has a logically Cartesian mesh. The package supports one-, two- and three-dimensional models.

Mac-Neice, Peter↗

DOE OSTI2014

Cyber-Physical System Security With Deceptive Virtual Hosts for Industrial Control Networks

A challenge facing industrial control network administrators is protecting the typically large number of connected assets for which they are responsible. These cyber devices may be tightly coupled with the physical processes they control and human induced failures risk dire real-world consequences. Dynamic virtual honeypots are effective tools for observing and attracting network intruder activity. This paper presents a design and implementation for self-configuring honeypots that passively examine control system network traffic and actively adapt to the observed environment. In contrast to prior work in the field, six tools were analyzed for suitability of network entity information gathering. Ettercap, an established network security tool not commonly used in this capacity, outperformed the other tools and was chosen for implementation. Utilizing Ettercap XML output, a novel four-step algorithm was developed for autonomous creation and update of a Honeyd configuration. This algorithm was tested on an existing small campus grid and sensor network by execution of a collaborative usage scenario. Automatically created virtual hosts were deployed in concert with an anomaly behavior (AB) system in an attack scenario. Virtual hosts were automatically configured with unique emulated network stack behaviors for 92% of the targeted devices. The AB system alerted on 100% of the monitored emulated devices.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

Modelling I and C systems with relays for simulation, adapting CIM standards - 243

As the nuclear power plants are in operation for many years, a main issue is to integrate simulation activities in parallel to the present I and C design process in order to limit impacts on current operating I and C engineering process and commissioning activities. The objective is to keep the existing I and C data and diagrams format. EDF chose to build an intermediate file independent of the tool used for simulation to exchange and store data. This file has been created adapting CIM standards (IEC 61968-13 and IEC 61970-301). It is an XML file built according to an RDF schema. CIM standards are intended to model transport or distribution electrical networks and used to facilitate system integration and information exchanges. We chose to adapt CIM to model EDF electromechanical relay circuitries in order to re-use all methods and tools developed around CIM standards such as RDF schema and RiseClipse, an open source tool developed by EDF and SUPELEC engineering school that will be used to verify exported I and C data according to a data model and to EDF engineering rules. This paper will describe the ongoing project on simulation in parallel to current I and C design process, focusing on how I and C electromechanical relays data are modelled based on CIM standards, and what benefits that model provides to I and C Verification and Validation activities. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2017

Adaptive time-stepping Monte Carlo integration of Coulomb collisions

Here, we report an accessible and robust tool for evaluating the effects of Coulomb collisions on a test particle in a plasma that obeys Maxwell–Jüttner statistics. The implementation is based on the Beliaev–Budker collision integral which allows both the test particle and the background plasma to be relativistic. The integration method supports adaptive time stepping, which is shown to greatly improve the computational efficiency. The Monte Carlo method is implemented for both the three-dimensional particle momentum space and the five-dimensional guiding center phase space.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS2008

Testing HyDE on ADAPT

The IVHM Project in the Aviation Safety Program has funded research in electrical power system (EPS) health management. This problem domain contains both discrete and continuous behavior, and thus is directly relevant for the hybrid diagnostic tool HyDE. In FY2007 work was performed to expand the HyDE diagnosis model of the ADAPT system. The work completed resulted in a HyDE model with the capability to diagnose five times the number of ADAPT components previously tested. The expanded diagnosis model passed a corresponding set of new ADAPT fault injection scenario tests with no incorrect faults reported. The time required for the HyDE diagnostic system to isolate the fault varied widely between tests; this variance was reduced by tuning HyDE input parameters. These results and other diagnostic design trade-offs are discussed. Finally, possible future improvements for both the HyDE diagnostic model and HyDE itself are presented.

Sweet, Adam↗

DOE OSTI2014

SU-E-T-215: Interactive Dose Shaping: Proof of Concept Study for Six Prostate Patients

Purpose: To provide a proof of concept study for IMRT treatment planning through interactive dose shaping (IDS) by utilising the respective tools to create IMRT treatment plans for six prostate patients. Methods: The IDS planning paradigm aims to perform interactive local dose adaptations of an IMRT plan without compromising already established valuable dose features in real-time. Various IDS tools are available in our in-house treatment planning software Dynaplan and were utilised to create IMRT treatment plans for six patients with an adeno-carcinoma of the prostate. The sequenced IDS treatment plans were compared to conventionally optimised clinically approved plans (9 beams, co-planar). The starting point consisted of open fields. The IDS tools were utilised to sculpt dose out of the rectum and bladder. For each patient, several IDS plans were created, with different trade-offs between organ sparing and target coverage. The reference dose distributions were imported into Dynaplan. For each patient, the IDS treatment plan with a similar or better trade-off between target coverage and OAR sparing was selected for plan evaluation, guided by a physician. Pencil beam dose calculation was performed on a grid with a voxel size of 1.95×1.95×2.0 mm{sup 3}. D98%, D2%, mean dose and dose-volume indicators as specified by Quantec were calculated for plan evaluation. Results: It was possible to utilise the software prototype to generate treatment plans for prostate patient geometries in 15–45 minutes. Individual local dose adaptations could be performed in less than one second. The average differences compared to the reference plans were for the mean dose: 0.0 Gy (boost) and 1.2 Gy (CTV), for D98%: −1.1 Gy and for D2%: 1.1 Gy (both target volumes). The dose-volume quality indicators were well below the Quantec constraints. Conclusion: Real-time treatment planning utilising IDS is feasible and has the potential to be implemented clinically. Research at The Institute of Cancer Research is supported by Cancer Research UK under Programme C46/A10588.

60 APPLIED LIFE SCIENCES↗

NASA NTRS1997

Analyzing Tabular and State-Transition Requirements Specifications in PVS

We describe PVS's capabilities for representing tabular specifications of the kind advocated by Parnas and others, and show how PVS's Type Correctness Conditions (TCCs) are used to ensure certain well-formedness properties. We then show how these and other capabilities of PVS can be used to represent the AND/OR tables of Leveson and the Decision Tables of Sherry, and we demonstrate how PVS's TCCs can expose and help isolate errors in the latter. We extend this approach to represent the mode transition tables of the Software Cost Reduction (SCR) method in an attractive manner. We show how PVS can check these tables for well-formedness, and how PVS's model checking capabilities can be used to verify invariants and reachability properties of SCR requirements specifications, and inclusion relations between the behaviors of different specifications. These examples demonstrate how several capabilities of the PVS language and verification system can be used in combination to provide customized support for specific methodologies for documenting and analyzing requirements. Because they use only the standard capabilities of PVS, users can adapt and extend these customizations to suit their own needs. Those developing dedicated tools for individual methodologies may find these constructions in PVS helpful for prototyping purposes, or as a useful adjunct to a dedicated tool when the capabilities of a full theorem prover are required. The examples also illustrate the power and utility of an integrated general-purpose system such as PVS. For example, there was no need to adapt or extend the PVS model checker to make it work with SCR specifications described using the PVS TABLE construct: the model checker is applicable to any transition relation, independently of the PVS language constructs used in its definition.

Owre, Sam↗

DOE OSTI2016

Conditional Tree Reduction in the ADAPT Framework

Probabilistic Risk Assessment (PRA) uses fault tree/event tree analysis to evaluate the environmental impacts of nuclear power plants due to internal or external initiating events. In a fault tree, basic failure events are assembled using primarily And/Or logic to determine the combinations of failures that lead to failure of the system as a whole. An event tree is forward-facing, and begins with a single initiating event. From there the analysis considers what event may occur next, and branches out among the possible configurations of occurrence and non-occurrence of that event. This branching continues until end states are reached. End states may include a safe and stable configuration of the plant, or any number of differing failure states. Both fault and event trees require basic event probabilities as inputs to provide insight on the likelihood of different outcomes. PRA has been applied to nuclear power plants as an analysis tool since the 1975 Reactor Safety Study. In a traditional PRA, the order of events is prescribed by the analyst and each event is typically a binary aleatory uncertainty: occurrence or non-occurrence. Discrete dynamic event tree (DDET) analysis eliminates this subjectivity in ordering of events by using the output of a dynamic system model (simulator) to inform the branching. Branching conditions are triggered by the existence of a relevant plant state in the code, and therefore only occur as physically appropriate. The DDET approach also allows consideration of both epistemic and aleatory uncertainties on a phenomenologically and stochastically consistent platform. A DDET may be orders of magnitude larger than a traditional event tree for the same initiating event, as more of the uncertainty space is likely to be explored and the tree does not require manual assembly. Because of the size, manual inspection of the entire DDET is often infeasible. This problem may be approached from the front by reducing the number of sampled branching values or by online pruning of the tree, thus reducing the total number of branches. Utilizing post-processing techniques to draw actionable insights via clustering has also been proposed. One post-processing tool to reduce the DDET according to user-defined rules has been recently implemented in the Analysis of Dynamic Accident Progression Trees (ADAPT) DDET driver code. The tool creates a 'slice' of the DDET comprised of the set of branches that meet a set of user-input rules, for immediate visualization or for further calculations conditional on the rules being met. This extension is expected to ease analysis of the results of large and complex DDETs, leading to greater applicability of DDETs in PRA. It should be emphasized that this tool is a visualization aide and does not impact the theoretical basis of the DDET approach. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2023

Adaptive autoencoder latent space tuning for more robust machine learning beyond the training set for six-dimensional phase space diagnostics of a time-varying ultrafast electron-diffraction compact accelerator

In this work, we present a general adaptive latent space tuning approach for improving the robustness of machine learning tools with respect to time variation and distribution shift. We demonstrate our approach by developing an encoder-decoder convolutional neural network-based virtual 6D phase space diagnostic of charged particle beams in the HiRES ultrafast electron diffraction (UED) compact particle accelerator with uncertainty quantification. Our method utilizes model-independent adaptive feedback to tune a low dimensional 2D latent space representation of ~1 million dimensional objects which are the 15 unique 2D projections (x, y),...,(z, p z ) of the 6D phase space (x, y, z, p x , p y , p z ) of the charged particle beams. We demonstrate our method with numerical studies of short electron bunches utilizing experimentally measured UED input beam distributions.

43 PARTICLE ACCELERATORS↗

NASA NTRS1996

Design of Robust Adaptive Unbalance Response Controllers for Rotors with Magnetic Bearings

Experimental results have recently demonstrated that an adaptive open loop control strategy can be highly effective in the suppression of unbalance induced vibration on rotors supported in active magnetic bearings. This algorithm, however, relies upon a predetermined gain matrix. Typically, this matrix is determined by an optimal control formulation resulting in the choice of the pseudo-inverse of the nominal influence coefficient matrix as the gain matrix. This solution may result in problems with stability and performance robustness since the estimated influence coefficient matrix is not equal to the actual influence coefficient matrix. Recently, analysis tools have been developed to examine the robustness of this control algorithm with respect to structured uncertainty. Herein, these tools are extended to produce a design procedure for determining the adaptive law's gain matrix. The resulting control algorithm has a guaranteed convergence rate and steady state performance in spite of the uncertainty in the rotor system. Several examples are presented which demonstrate the effectiveness of this approach and its advantages over the standard optimal control formulation.

Knospe, Carl R.↗

DOE OSTI2018

Remote Off-grid Microgrid Design Support Tool (ROMDST) - An Optimal Design Support Tool for Remote, Resilient, and Reliable Microgrids Phase II - Final Report

The objective of the project is to develop an advanced optimization-based design support tool for AC or DC microgrids in remote locations, where utility grids may not be accessible. The mathematical model and the interface are being developed such that multiple design objectives and criteria/constraints can be easily enabled or disabled, to deliver a flexible tool relevant to a large, diverse user base, and to facilitate future feature developments. The new tool delivered by this project leverages the team’s extensive expertise in the development, testing, deployment, and commercialization of the state-of-the-art Distributed Energy Resources Customer Adoption Model (DER-CAM) – which is the foundation for the new tool. Phase I of the project leverages the microgrid design and decision support tool DER-CAM. Key Phase I developments include the following adaption to the DER-CAM model: a) AC or DC microgrid architectures, b) multiple economic objectives (e.g. single customer vs community vs utility perspective), c) constraints on fuel availability (e.g. total fuel available during outage periods), d) active and reactive power flow constraints for normal and N-1 contingency cases, e) component part load efficiencies (e.g. power electronic devices), and f) interactive data visualization capabilities (e.g. design topology elements). A component library including components’ default technical and economical characteristics was also developed. In Phase II, the project is focused on tool testing and validation, use for real-world microgrid designs, and outreach. Fully developing this tool will have the following impacts: 1) optimal off-grid microgrid designs that replace existing back of the envelope or non-optimal calculations, reducing capital costs and risk of microgrid deployment; 2) removing barriers to microgrid assessments by lowering microgrid soft costs, as the tool is freely usable; 3) reliable and resilient designs that reduce the cost of critical load shedding due to component outages.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2019

Remote Off-grid Microgrid Design Support Tool (ROMDST) - An Optimal Design Support Tool for Remote, Resilient, and Reliable Microgrids (Phase II, Final Report)

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2022

Training neural networks using Metropolis Monte Carlo and an adaptive variant

Abstract We examine the zero-temperature Metropolis Monte Carlo (MC) algorithm as a tool for training a neural network by minimizing a loss function. We find that, as expected on theoretical grounds and shown empirically by other authors, Metropolis MC can train a neural net with an accuracy comparable to that of gradient descent (GD), if not necessarily as quickly. The Metropolis algorithm does not fail automatically when the number of parameters of a neural network is large. It can fail when a neural network’s structure or neuron activations are strongly heterogenous, and we introduce an adaptive Monte Carlo algorithm (aMC) to overcome these limitations. The intrinsic stochasticity and numerical stability of the MC method allow aMC to train deep neural networks and recurrent neural networks in which the gradient is too small or too large to allow training by GD. MC methods offer a complement to gradient-based methods for training neural networks, allowing access to a distinct set of network architectures and principles.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

Data Link Summary for Peer Review.

New generations of high-temperature (HT) sensors and electronics are enabling increased measurement speed and accuracy allowing collection of more accurate and relevant data by downhole tools. Unfortunately, this increased capability is often not realized due to the bottleneck in the uplink data transmission rates due to poor signal characteristics of HT wireline. The objective of this project is to enable the high transmission rate of raw data from downhole tools such as acoustic logging tools and seismic measurement devices to minimize the need for downhole signal processing. To achieve this objective, Sandia has undertaken the effort to develop an asymmetric high-temperature (HT), highspeed data link system for downhole tools capable of operating at temperatures of 210°C while taking advantage of existing wireline transmission channels. Current data rates over HT single-conductor wireline are limited to approximately 200 kbps. The goal system will be capable of transmitting data from the tool to the surface (uplink) at rates of > 1Mbps over 5,000 feet of single-conductor wireline as well as automatically adapt the data rate to the longer wirelines by adapting modern telecommunications techniques to operate on high temperature electronics. The data rate from the surface to the tool (downlink) will be significantly smaller but sufficient for command and control functions. While 5,000 feet of cable is the benchmark for this effort, improvements apply to all lengths of cable.

47 OTHER INSTRUMENTATION↗