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DOE OSTI2023

Plasma-based global pathway analysis to understand the chemical kinetics of plasma-assisted combustion and fuel reforming

The Global Pathway Analysis (GPA) algorithm helps analyze the chemical kinetics of complex combustion systems by identifying important global reaction pathways connecting a source species to a sink species through various important intermediate species (i.e., hub species). Here, the present work aims to extend GPA algorithm to plasma-assisted combustion and fuel reforming systems to identify the dominant global pathways in such systems at various conditions. In addition, the present study extends the ability of GPA algorithm to identify reaction cycles involving the excitation of high-concentration species (e.g., O 2 , N 2 , and fuel) to their vibrational and electronic states and the subsequent de excitation to their ground state, based on their significance on the reactivity of plasma-assisted systems in terms of gas heating and radical production. Provisions are made in the GPA algorithm to evaluate the reactivity of identified re action pathways and cycles based on the element-flux transfer (i.e., dominance), heat release, and radical production rate. The newly developed Plasma-based Global Pathway Analysis (PGPA) algorithm is then used to analyze the plasma assisted combustion of ammonia and reforming of methane. The PGPA analyses elucidated the significance of vibrational-translational cycles on the reactivity of NH 3 /air mixtures. Further, analyses on the production of NO ascribed the early reforming of NH 3 to N 2 and H 2 in impeding the production of NO during plasma-assisted NH 3 ignition. Lastly, the enhanced reforming of CH 4 /N 2 mixtures using plasma has been attributed to electron impact dissociation of CH 4 when compared to thermal reforming. In contrast, conventional path-Flux analysis (PFA) was found to require significant manual effort and pre-analysis intuitions from expert knowledge, making it arduous to provide valuable in sights into plasma chemistry. The user-friendly and automated nature of PGPA thus provides a valuable tool for assessing the kinetics of plasma-assisted systems helpful in analyzing and, further, a foundation in reducing plasma-assisted chemistry, without the needs of expert knowledge.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2025

Modification and analysis of context-specific genome-scale metabolic models: methane-utilizing microbial chassis as a case study

ABSTRACT Context-specific genome-scale model (CS-GSM) reconstruction is becoming an efficient strategy for integrating and cross-comparing experimental multi-scale data to explore the relationship between cellular genotypes, facilitating fundamental or applied research discoveries. However, the application of CS modeling for non-conventional microbes is still challenging. Here, we present a graphical user interface that integrates COBRApy, EscherPy, and RIPTiDe, Python-based tools within the BioUML platform, and streamlines the reconstruction and interrogation of the CS genome-scale metabolic frameworks via Jupyter Notebook. The approach was tested using -omics data collected for Methylotuvimicrobium alcaliphilum 20Z R , a prominent microbial chassis for methane capturing and valorization. We optimized the previously reconstructed whole genome-scale metabolic network by adjusting the flux distribution using gene expression data. The outputs of the automatically reconstructed CS metabolic network were comparable to manually optimized i IA409 models for Ca-growth conditions. However, the CS model questions the reversibility of the phosphoketolase pathway and suggests higher flux via primary oxidation pathways. The model also highlighted unresolved carbon partitioning between assimilatory and catabolic pathways at the formaldehyde-formate node. Only a very few genes and only one enzyme with a predicted function in C1 metabolism, a homolog of the formaldehyde oxidation enzyme ( fae1-2 ), showed a significant change in expression in La-growth conditions. The CS-GSM predictions agreed with the experimental measurements under the assumption that the Fae1-2 is a part of the tetrahydrofolate-linked pathway. The cellular roles of the tungsten (W)-dependent formate dehydrogenase ( fdhAB ) and fae homologs ( fae1-2 and fae3 ) were investigated via mutagenesis. The phenotype of the f dhAB mutant followed the model prediction. Furthermore, a more significant reduction of the biomass yield was observed during growth in La-supplemented media, confirming a higher flux through formate. M. alcaliphilum 20Z R mutants lacking fae1-2 did not display any significant defects in methane or methanol-dependent growth. However, contrary to fae1, the fae1-2 homolog failed to restore the formaldehyde-activating enzyme function in complementation tests. Overall, the presented data suggest that the developed computational workflow supports the reconstruction and validation of CS-GSM networks of non-model microbes. IMPORTANCE The interrogation of various types of data is a routine strategy to explore the relationship between genotype and phenotype. An efficient approach for integrating and cross-comparing experimental multi-scale data in the context of whole-genome-based metabolic network reconstruction becomes a powerful tool that facilitates fundamental and applied research discoveries. The present study describes the reconstruction of a context-specific (CS) model for the methane-utilizing bacterium, Methylotuvimicrobium alcaliphilum 20Z R . M. alcaliphilum 20Z R is becoming an attractive microbial platform for the production of biofuels, chemicals, pharmaceuticals, and bio-sorbents for capturing atmospheric methane. We demonstrate that this pipeline can help reconstruct metabolic models that are similar to manually curated networks. Furthermore, the model is able to highlight previously overlooked pathways, thus advancing fundamental knowledge of non-model microbial systems or promoting their development toward biotechnological or environmental implementations.

Kulyashov, M. A.↗

DOE OSTI2022

BinFPE

BinFPE is a tool that detects floating-point exceptions (NaN, infinity, and subnormal quantities) in NVIDIA GPU applications using binary instrumentation. It requires no re-compilation of the application and can analyze libraries. The tool extends NVBit (https://github.com/NVlabs/NVBit), which is provided by NVIDIA Labs to analyze binaries. When the tool detects a floating-point exception it reports to the user the location of the exception (file and line number).

Laguna Peralta, Ignacio↗

DOE OSTI2025

ENnUI : Exemplar Navigator Using Inertial Sensors

SAND2025-04794O ENnUI: Exemplar Navigator Using Inertial Sensors helps users understand and compare different navigation algorithms that rely on inertial sensors. This reference library offers a collection of reference mechanization equations and methods for estimating the position and movement of vehicles over time. Rather than aiming for the highest precision or performance, ENnUI focuses on creating a user-friendly framework that allows users to benchmark their own algorithms against a standard set of tools. It is useful for post-processing data and real-time navigation solutions. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Walker II, Michael [Sandia National Lab. (SNL-CA),↗

DOE OSTI2021

When to use rsync

We have endeavored to show, using a series of data transfer results obtained from two testbeds, when to use the popular data copying tool rsync and related tools. Tests have been conducted in local area network (LAN) and wide area network (WAN) environments. We conclude that for files in a certain size range and network latency &lE; 10 ms round trip time (RTT), rsync is still useful for data moving tasks in the category 4 of the U.S. DOE Technical Report “Data Movement Categories”. For more demanding data movement requirements, tools of different classes are suggested. Sample histograms from two DOE user facilities are provided to further support our conclusions.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Increasing the Usability of Sockeye: Implementing Customer-Driven Modeling Improvements, Features, and Documentation of Sockeye

A number of tasks for the heat pipe simulation tool Sockeye were identified based on customer needs and included both user documentation and code development: (a) Implement saturation-dependence in the capillary pressure model; (b) Provide an analytic utility to analyze the frozen startup limit; (c) Demonstrate custom friction closures; (d) Develop examples for different types of heat transfer sources and boundary conditions; (e) Demonstrate the capillary and sonic limits; and (f) Provide discretization details in the theory manual. These tasks were all completed, and results are given where applicable.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

National User Resource for Biological Accelerator Mass Spectrometry (Annual Report)

The National User Resource for Biological Accelerator Mass Spectrometry (User Resource) will provide isotopic analysis (primarily radiocarbon or 14C) by accelerator mass spectrometry (AMS) for NIH- funded researchers across the United States and will be the only User Resource of its type in the United States. The User Resource will provide measurement capability and expertise to a research community that requires highly sensitive, quantitative isotope analyses. Since commissioning a new accelerator mass spectrometer in June 2014, we have measured over 4000 samples a year for collaborators and service users. The User Resource will enable us to continue to meet these research needs, as well as provide for new users whose research programs would benefit from AMS as a measurement tool.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2021

VERA-Grizzly Ex-Core Calculations: Watts Bar Unit 1 Cycles 1-2

The critical structures that comprise light-water reactor (LWR) nuclear power plants are subjected to operating environments that can challenge their integrity. Structures in close proximity to the reactor core, such as the reactor pressure vessel (RPV) and the biological shield wall, are subjected to high levels of radiation emanating from the core, as well as elevated temperatures. As the US fleet of operating LWRs ages, the effects of these operating environments on the integrity of these structures must be considered to ensure their continued safe operation. Extending the lifetime of commercial reactors and maintaining the aging reactor fleet require accurate prediction of the exposure of ex-core components to neutron and photon radiation. In particular, concrete degradation studies must be performed to evaluate the safety and long-term operation of reactors with lifetime extensions. The concrete reactor bioshield is important for providing radiological protection during operation and must last for the entire lifetime of the reactor. Recent interest in lifetime extensions furthers the need to accurately simulate concrete material degradation in the reactor bioshield. As a result of this need, the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program has funded this study to couple its tools, Virtual Environment for Reactor Applications (VERA) and Grizzly. VERA allows users to set up models to calculate time-dependent and fully coupled solutions (with thermal feedback) for ex-core quantities of interest such as vessel and coupon fluence and detector responses for multiple statepoints and cycles. Grizzly is a finite-element application based on the Multiphysics Object Oriented Simulation Environment (MOOSE) framework that is used to enable aging materials calculations. This report highlights the work performed to calculate the fluence in the vessel and concrete for Watts Bar Nuclear Plant Unit 1 (WBN1) Cycles 1 and 2. The fluences obtained from VERA were successfully transferred to Grizzly using a Python script. Four simulations were run with Grizzly: (1) the Mazars model with the initial Young’s modulus being the instantaneous modulus, (2) the Mazars model with the initial Young’s modulus being the delayed modulus, (3) the Mazars model with the initial Young’s modulus being the delayed modulus with the addition of the effects of micro-damage caused by irradiation, and (4) the Mazars model with the initial Young’s modulus being the instantaneous modulus, and with the addition of micro-damage and creep. Details regarding the methods used to obtain the fluence and the statistical errors associated with the VERA Monte Carlo Shift calculations are discussed in greater detail in this report. The results obtained from the four Grizzly models are also presented in this report.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2022

National User Resource for Biological Accelerator Mass Spectrometry Annual Report

The National User Resource for Biological Accelerator Mass Spectrometry (User Resource) will provide isotopic analysis (primarily radiocarbon or 14C) by accelerator mass spectrometry (AMS) for NIH-funded researchers across the United States and will be the only User Resource of its type in the United States. The User Resource will provide measurement capability and expertise to a research community that requires highly sensitive, quantitative isotope analyses. Since commissioning a new accelerator mass spectrometer in June 2014, we have measured over 4000 samples a year for collaborators and service users. The User Resource will enable us to continue to meet these research needs, as well as provide for new users whose research programs would benefit from AMS as a measurement tool.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

DOE OSTI2025

Automated segmentation and analysis of point clouds of pier foundations using Pier Inspection and Evaluation Report (PIER)

Pier foundations are commonly used in locations with unstable soil or where other types of foundations are unsuitable or cost prohibitive. A pier foundation consists of vertical columns to support the structure and elevate it above the ground. Common materials for pier foundations include masonry, concrete, timber, and steel. The methods for accurate placement of pier foundations have remained relatively unchanged for decades. For simple installations, construction chalk lines are used to layout the locations of piers to ensure accurate placement and elevation. For more complex installations, surveying instruments operated by trained professionals are employed to accurately locate piers and assess correct elevation before construction. After installation, another survey may need to be performed to assess the quality of the as-built foundation. However, with the advent of terrestrial laser scanners (TLS), the means now exist for contractors to conduct their own assessments of as-built foundations. The major barrier preventing contractors from performing their own assessments of as-built foundation quality is the segmentation and analysis of point cloud data, a skill that often requires a trained user. The objective of this research is to develop a software tool (PIER: Pier Inspection and Evaluation Report) to enable automated segmentation and analysis of point clouds of pier foundations. In this paper, the automated segmentation and analysis algorithms are detailed. A mockup lay out of pier foundations was built using concrete masonry units, and the algorithms were tested to evaluate performance. Limitations of the current algorithms and future research direction are discussed.

Turki, Amine [ORNL]↗

NASA NTRS1980

OPDOT: A computer program for the optimum preliminary design of a transport airplane

A description of a computer program, OPDOT, for the optimal preliminary design of transport aircraft is given. OPDOT utilizes constrained parameter optimization to minimize a performance index (e.g., direct operating cost per block hour) while satisfying operating constraints. The approach in OPDOT uses geometric descriptors as independent design variables. The independent design variables are systematically iterated to find the optimum design. The technical development of the program is provided and a program listing with sample input and output are utilized to illustrate its use in preliminary design. It is not meant to be a user's guide, but rather a description of a useful design tool developed for studying the application of new technologies to transport airplanes.

Sliwa, S. M.↗

NASA NTRS1983

Data system architecture considerations for a space station

The functions that a space station could serve are outlined and details of the data systems requirements are discussed. The data system design will be guided by an overall space systems plan, and will feature distributed, layered architecture, user friendliness, hierarchical control, technology transparency, standard interfaces, and automated engineering tools. The station would begin with a limited core capability and evolve to serve functions defined thereafter. The automation of the engineering tools will be necessary to permit an optimized, minimized crew to control all functions of the space station, while at the same time freeing the crew from being actively involved in maintaining the nominal life support functions of the equipment. One major criterion is that the software must be error free, while another is adaptibility to changing space station configurations and demands.

Connell, E. B.↗

NASA NTRS1986

Preliminary design methods for fiber reinforced composite structures employing a personal computer

The objective of this project was to develop a user-friendly interactive computer program to be used as an analytical tool by structural designers. Its intent was to do preliminary, approximate stress analysis to help select or verify sizing choices for composite structural members. The approach to the project was to provide a subroutine which uses classical lamination theory to predict an effective elastic modulus for a laminate of arbitrary material and ply orientation. This effective elastic modulus can then be used in a family of other subroutines which employ the familiar basic structural analysis methods for isotropic materials. This method is simple and convenient to use but only approximate, as is appropriate for a preliminary design tool which will be subsequently verified by more sophisticated analysis. Additional subroutines have been provided to calculate laminate coefficient of thermal expansion and to calculate ply-by-ply strains within a laminate.

Eastlake, C. N.↗

NASA NTRS1986

Computation of multi-dimensional viscous supersonic jet flow

A new method has been developed for two- and three-dimensional computations of viscous supersonic flows with embedded subsonic regions adjacent to solid boundaries. The approach employs a reduced form of the Navier-Stokes equations which allows solution as an initial-boundary value problem in space, using an efficient noniterative forward marching algorithm. Numerical instability associated with forward marching algorithms for flows with embedded subsonic regions is avoided by approximation of the reduced form of the Navier-Stokes equations in the subsonic regions of the boundary layers. Supersonic and subsonic portions of the flow field are simultaneously calculated by a consistently split linearized block implicit computational algorithm. The results of computations for a series of test cases relevant to internal supersonic flow is presented and compared with data. Comparison between data and computation are in general excellent thus indicating that the computational technique has great promise as a tool for calculating supersonic flow with embedded subsonic regions. Finally, a User's Manual is presented for the computer code used to perform the calculations.

Kim, Y. N.↗

NASA NTRS1985

Systems analysis methodology for large scale systems

The objective is to develop a systematic approach for defining and evaluating alternative strategies for developing data processing and management systems. Various techniques and systems engineering tools are integrated to develop and present to the analysts and users an early definition of services desired along with probable and compatible operations concepts. Information is presented in the form of outlines, graphs and charts.

Moe, Karen L.↗

NASA NTRS1988

Graphics software tool for VT terminals (VTGRAPH)

VTGRAPH is a graphics software tool for using DEC/VT or VT compatible terminals. It allows the user to deal with computer environments which use VT terminals for window management and graphics systems. VTGRAPH was developed using the Re'Gis Graphics set and it was written in FORTRAN language. It provides window management and a PLOT10-like package plus color or shade capability.

Wang, Caroline↗

NASA NTRS1991

The Life Support Database system

The design and implementation of the database system are described with specific reference to data available from the Build-1 version and techniques for its utilization. The review of the initial documents for the Life Support Database is described in terms of title format and sequencing, and the users are defined as participants in NASA-sponsored life-support research. The software and hardware selections are based respectively on referential integrity and compatibility, and the implementation of the user interface is achieved by means of an applications-programming tool. The current Beta-Test implementation of the system includes several thousand acronyms and bibliographic references as well as chemical properties and exposure limits, equipment, construction materials, and mission data. In spite of modifications in the database the system is found to be effective and a potentially significant resource for the aerospace community.

Likens, William C.↗

NASA NTRS1991

Experimental validation of docking and capture using space robotics testbeds

This presentation describes the application of robotic and computer vision systems to validate docking and capture operations for space cargo transfer vehicles. Three applications are discussed: (1) air bearing systems in two dimensions that yield high quality free-flying, flexible, and contact dynamics; (2) validation of docking mechanisms with misalignment and target dynamics; and (3) computer vision technology for target location and real-time tracking. All the testbeds are supported by a network of engineering workstations for dynamic and controls analyses. Dynamic simulation of multibody rigid and elastic systems are performed with the TREETOPS code. MATRIXx/System-Build and PRO-MATLAB/Simulab are the tools for control design and analysis using classical and modern techniques such as H-infinity and LQG/LTR. SANDY is a general design tool to optimize numerically a multivariable robust compensator with a user-defined structure. Mathematica and Macsyma are used to derive symbolically dynamic and kinematic equations.

Spofford, John↗